50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.126600 0.000000 0.000000 }, { 2.292360 10.227753 0.000000 }, { 1.146178 5.113886 10.030062 }] Ni 6.139659 9.634957 5.093065 0.303234 Ni 9.056779 4.521081 4.936997 0.303284 H 7.094963 9.900472 7.921743 0.093038 H 4.965728 7.108294 6.292861 0.088948 H 5.782062 3.825180 -0.008024 0.120350 H 4.615592 6.060974 8.298873 0.127416 H 5.015230 3.231972 1.909724 0.123222 H 5.668648 10.135703 0.098295 0.129728 H 7.242755 12.191485 3.961874 0.093686 H 5.482543 9.051563 2.186554 0.090846 H 7.277008 6.760550 5.610817 -0.017253 H 1.885484 4.786590 2.108319 0.095656 H 7.882848 1.994415 3.737201 0.088670 H 1.718762 3.825180 0.008024 0.121417 H 7.532713 0.947092 1.731189 0.129399 H 2.098109 8.345854 8.120338 0.122097 H 10.878126 15.249589 9.931767 0.129477 H 2.033275 7.077611 6.068188 0.094603 H 10.692022 14.165445 7.843508 0.090103 H 4.359888 11.874425 4.419245 -0.017230 C 6.499015 9.148733 8.057149 0.085723 C 5.285113 7.507177 7.075406 0.068745 C 6.341054 8.570866 9.310305 -0.193222 C 5.097643 6.855671 8.269786 -0.191626 C 5.635345 7.394674 9.436684 0.091345 C 4.296697 1.632350 0.732796 0.088579 C 4.709584 2.256244 1.912332 -0.186973 C 5.997932 10.604135 0.867801 -0.200691 C 4.562290 1.602692 3.115538 0.067495 C 5.868747 10.031382 2.111328 0.096378 C 7.479512 6.989651 4.589756 0.472687 C 1.289536 4.034850 1.972913 0.080870 C 8.202233 2.393297 2.954656 0.069240 C 1.131575 3.456981 0.719757 -0.193147 C 8.014765 1.741788 1.760276 -0.195599 C 8.552467 2.280789 0.593378 0.092934 C 9.506175 6.746235 9.297266 0.086283 C 1.792463 7.370127 8.117730 -0.185452 C 8.915050 5.490266 9.162261 -0.199694 C 1.645169 6.716572 6.914524 0.067584 C 8.785865 4.917511 7.918734 0.098020 C 4.562392 12.103528 5.440306 0.473360 N 5.964940 8.640412 6.941405 -0.180069 N 6.293156 10.605160 3.239710 -0.186524 N 0.755461 3.526532 3.088657 -0.178126 N 9.210275 5.491287 6.790352 -0.188311 O 6.983068 8.019790 4.084041 -0.493102 O 8.240395 6.193011 3.998384 -0.491713 O 4.065948 13.133668 5.946021 -0.494022 O 5.323275 11.306889 6.031678 -0.491662 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 6.139659 9.634957 5.093065 0.303234 206.015554 0.39734475E+04 0.15130922E+06 26.125949 19.143180 0.345382 1.868707 0.998378 59.406476 172.428832 0.465068 0.345853 -1.196656 0.013064 0.005282 0.000070 0.014091 -0.089978 -0.074281 0.075774 -0.241169 0.205711 -0.194056 0.001220 0.192836 34.402699 19.836905 -8.397260 -4.151445 41.339573 -16.155518 42.031620 1.058122 2 Ni 9.056779 4.521081 4.936997 0.303284 205.873398 0.39694416E+04 0.15111380E+06 26.111917 19.131158 0.377619 1.877917 0.998309 59.386813 172.329585 0.465315 0.345768 -1.196768 0.013363 0.005551 0.000333 0.014474 -0.090071 0.074668 -0.076055 -0.240968 0.204401 -0.193939 0.000736 0.193204 34.387425 19.825371 -8.391084 4.150111 41.314144 16.149858 42.022759 1.056886 3 H 7.094963 9.900472 7.921743 0.093038 1.574553 0.12311333E+02 0.13317832E+03 2.170129 2.005223 -1.042143 2.373418 0.996600 3.706323 10.516297 0.462303 1.224761 -0.724491 0.029891 0.039767 -0.009396 0.050628 0.020107 0.008094 0.000716 -0.006625 0.004264 -0.022497 0.001090 0.021407 2.235391 2.178887 0.610788 -0.102238 2.649471 -0.325057 1.877817 -0.000697 4 H 4.965728 7.108294 6.292861 0.088948 1.327358 0.10189658E+02 0.10634910E+03 2.009658 1.879058 -1.049790 2.374464 0.996442 3.738255 10.816466 0.451627 1.299428 -0.705709 -0.012557 -0.024381 -0.038321 0.047124 0.013017 0.002840 0.006904 -0.019072 0.021819 -0.019786 0.002009 0.017777 2.056145 1.886857 0.199648 0.244515 1.728126 0.340684 2.553451 -0.000724 5 H 5.782062 3.825180 -0.008024 0.120350 1.322970 0.10411872E+02 0.10839652E+03 1.937380 1.846101 -1.190602 2.303452 0.995372 3.665046 10.321626 0.479299 1.227477 -0.721507 0.030437 0.016893 0.022750 0.041586 0.017797 0.008898 0.001928 -0.008723 0.006359 -0.020935 0.000807 0.020128 1.962076 1.964601 0.200900 0.404393 1.656855 0.135803 2.264771 0.000115 6 H 4.615592 6.060974 8.298873 0.127416 1.054512 0.78898338E+01 0.77167969E+02 1.716490 1.649870 -0.920852 2.452322 0.998591 3.387451 9.457485 0.484032 1.293787 -0.707181 -0.019390 -0.033023 -0.001135 0.038311 0.014967 0.003661 0.003585 -0.018420 0.011852 -0.019641 0.002239 0.017402 1.732932 1.735336 0.376986 -0.030293 1.879178 -0.112746 1.584284 0.000104 7 H 5.015230 3.231972 1.909724 0.123222 1.360985 0.11124759E+02 0.11760949E+03 1.973536 1.908994 -1.091757 2.344727 0.996776 3.666659 10.364688 0.471633 1.228428 -0.722240 0.007470 0.043027 0.003831 0.043839 0.010961 0.005135 0.004700 -0.034554 0.004557 -0.021803 0.000305 0.021498 1.979770 1.804787 0.305432 -0.048068 2.345158 -0.079527 1.789364 0.000145 8 H 5.668648 10.135703 0.098295 0.129728 1.143572 0.86298141E+01 0.85593925E+02 1.757003 1.682801 -0.983294 2.419516 0.997943 3.345484 9.150374 0.501844 1.230540 -0.722160 -0.013767 -0.020427 -0.028803 0.037900 0.011581 0.004217 0.004482 -0.020086 0.019384 -0.018722 0.002936 0.015786 1.769341 1.548940 0.144429 0.232562 1.619850 0.176988 2.139234 0.000163 9 H 7.242755 12.191485 3.961874 0.093686 1.600745 0.12970614E+02 0.14324607E+03 2.249409 2.098673 -1.195984 2.294073 0.994713 3.939811 11.581606 0.435535 1.273387 -0.711994 0.019497 0.014969 0.044508 0.050844 0.009825 0.005772 0.005761 -0.015555 0.025046 -0.017018 0.000855 0.016163 2.303511 2.102308 0.232847 0.340671 1.912734 0.352092 2.895489 -0.001030 10 H 5.482543 9.051563 2.186554 0.090846 1.984218 0.16216264E+02 0.18625229E+03 2.439968 2.226238 -1.424961 2.175288 0.993933 4.019798 11.413833 0.465298 1.146103 -0.743240 -0.012168 -0.057876 0.002692 0.059202 0.018368 0.007671 0.005994 -0.035731 0.012993 -0.028502 0.001756 0.026747 2.541091 2.083857 0.508487 -0.021696 3.451909 -0.402633 2.087507 -0.000320 11 H 7.277008 6.760550 5.610817 -0.017253 2.136656 0.19029791E+02 0.23067961E+03 2.615724 2.436865 -1.575188 2.025634 0.994038 5.309264 16.208679 0.431788 1.170201 -0.729149 -0.009817 -0.014865 0.061543 0.064069 0.000288 -0.002478 -0.002355 0.006850 0.034167 -0.009387 -0.002703 0.012089 2.714671 2.292914 -0.238867 -0.341778 2.128253 -0.249753 3.722846 -0.000611 12 H 1.885484 4.786590 2.108319 0.095656 1.562042 0.12200879E+02 0.13176154E+03 2.164642 2.000963 -1.055858 2.369861 0.996399 3.690919 10.483282 0.460883 1.230603 -0.723218 0.029220 0.039104 0.009087 0.049654 0.019760 -0.007988 -0.000556 -0.006713 0.004893 -0.022283 0.001372 0.020910 2.229444 2.173046 0.607276 0.101615 2.641197 0.323615 1.874091 -0.000703 13 H 7.882848 1.994415 3.737201 0.088670 1.323360 0.10148534E+02 0.10577214E+03 2.002184 1.872600 -1.034151 2.380588 0.996653 3.731867 10.776890 0.453545 1.295740 -0.706483 -0.012690 -0.024173 0.038719 0.047376 0.013118 -0.002751 -0.006928 -0.019124 0.020893 -0.019734 0.001906 0.017828 2.048310 1.880064 0.198359 -0.243004 1.722174 -0.338612 2.542691 -0.000725 14 H 1.718762 3.825180 0.008024 0.121417 1.320853 0.10391824E+02 0.10815917E+03 1.937373 1.845964 -1.200630 2.300082 0.995315 3.661027 10.316258 0.478574 1.229662 -0.721030 0.030374 0.017034 -0.022422 0.041419 0.017570 -0.008789 -0.001763 -0.008956 0.006552 -0.020801 0.001008 0.019792 1.962145 1.964576 0.200922 -0.404594 1.656740 -0.135853 2.265119 0.000116 15 H 7.532713 0.947092 1.731189 0.129399 1.050481 0.78570678E+01 0.76809997E+02 1.716542 1.649976 -0.983654 2.425419 0.998066 3.381846 9.456578 0.482195 1.299350 -0.706032 -0.019064 -0.032482 0.001126 0.037680 0.014862 -0.003616 -0.003641 -0.018228 0.012378 -0.019579 0.002338 0.017241 1.732983 1.735426 0.376770 0.030217 1.878988 0.112625 1.584534 0.000106 16 H 2.098109 8.345854 8.120338 0.122097 1.363408 0.11149312E+02 0.11792170E+03 1.974800 1.910258 -1.089648 2.345151 0.996799 3.671352 10.376721 0.471838 1.227346 -0.722475 0.007636 0.043527 -0.003930 0.044366 0.010873 -0.005241 -0.004736 -0.034721 0.004623 -0.021872 0.000329 0.021543 1.981015 1.805950 0.305572 0.048096 2.346453 0.079621 1.790641 0.000147 17 H 10.878126 15.249589 9.931767 0.129477 1.143595 0.86274801E+01 0.85541375E+02 1.754659 1.680655 -0.977472 2.421499 0.998032 3.345577 9.140811 0.503164 1.227734 -0.722771 -0.013823 -0.020411 0.028942 0.038017 0.011544 -0.004321 -0.004670 -0.020338 0.019183 -0.018751 0.002733 0.016018 1.766953 1.547016 0.144132 -0.232099 1.617764 -0.176708 2.136078 0.000163 18 H 2.033275 7.077611 6.068188 0.094603 1.603566 0.13000216E+02 0.14369120E+03 2.254564 2.102998 -1.206714 2.289790 0.994506 3.942537 11.603979 0.434378 1.275729 -0.711487 0.019502 0.015080 -0.044080 0.050505 0.009768 -0.005542 -0.005623 -0.015447 0.025175 -0.016927 0.001026 0.015901 2.308973 2.106909 0.233801 -0.342135 1.916665 -0.353576 2.903344 -0.001034 19 H 10.692022 14.165445 7.843508 0.090103 1.986616 0.16238175E+02 0.18654643E+03 2.440628 2.226716 -1.422848 2.175637 0.994002 4.023084 11.420368 0.465621 1.145048 -0.743493 -0.012340 -0.058381 -0.002590 0.059727 0.018223 -0.007694 -0.005874 -0.035616 0.013345 -0.028438 0.001923 0.026515 2.541819 2.084376 0.508864 0.021677 3.453276 0.402650 2.087803 -0.000334 20 H 4.359888 11.874425 4.419245 -0.017230 2.136186 0.19022683E+02 0.23056057E+03 2.614879 2.436043 -1.577343 2.024680 0.994117 5.307438 16.199344 0.431980 1.169848 -0.729240 -0.009669 -0.014892 -0.061331 0.063850 0.000292 0.002511 0.002325 0.007000 0.034554 -0.009516 -0.002700 0.012217 2.713812 2.292001 -0.238634 0.341601 2.127579 0.249717 3.721855 -0.000606 21 C 6.499015 9.148733 8.057149 0.085723 26.881792 0.34324712E+03 0.76445597E+04 7.904677 6.230539 0.161195 2.062021 0.999650 26.587706 75.608599 0.648463 0.424107 -1.054109 -0.042338 -0.020190 -0.027971 0.054613 -0.005224 0.012951 0.003232 0.000652 -0.131572 -0.046557 0.018535 0.028022 8.897322 6.142784 1.999448 0.357887 8.254822 -2.712117 12.294359 -0.010038 22 C 5.285113 7.507177 7.075406 0.068745 26.514358 0.34261053E+03 0.76477163E+04 7.879365 6.259220 0.145338 2.053711 0.999706 26.900522 77.271834 0.639888 0.428816 -1.048334 0.024473 0.040218 0.016861 0.050007 -0.013620 0.008399 0.034198 0.005267 -0.047069 -0.045009 0.012616 0.032393 8.859941 6.444789 2.461237 -0.737855 8.149240 -2.112221 11.985794 -0.008426 23 C 6.341054 8.570866 9.310305 -0.193222 33.736098 0.47257177E+03 0.11349360E+05 9.048560 7.229311 0.128277 2.002835 0.999697 30.466318 88.653548 0.614958 0.414722 -1.064810 -0.012776 -0.004776 -0.004700 0.014426 0.002573 0.012946 0.021934 0.017581 0.032501 -0.027598 -0.001994 0.029592 10.201656 7.715216 2.735534 -0.178420 9.309303 -3.598268 13.580450 -0.003469 24 C 5.097643 6.855671 8.269786 -0.191626 33.016796 0.46076028E+03 0.11029736E+05 9.048015 7.231128 0.048867 1.984502 0.999412 30.324579 88.986462 0.601240 0.425567 -1.054714 0.008471 0.002986 0.002517 0.009328 0.016834 -0.004723 0.006763 -0.040574 -0.070093 -0.027306 -0.011109 0.038416 10.245015 7.443452 2.249658 0.093578 7.954150 -2.389085 15.337444 -0.003792 25 C 5.635345 7.394674 9.436684 0.091345 34.808604 0.42636792E+03 0.99699419E+04 9.475715 7.012518 -0.122823 1.972149 0.999457 26.886949 76.954282 0.605624 0.432509 -1.054721 0.004210 0.004588 -0.014517 0.015796 0.004949 0.001938 -0.004944 -0.013534 0.022870 -0.012782 0.001971 0.010811 11.540951 7.469331 2.623644 -0.778210 9.143549 -4.329041 18.009972 -0.017260 26 C 4.296697 1.632350 0.732796 0.088579 34.898378 0.43341608E+03 0.10170553E+05 9.491953 7.067325 -0.112687 1.974085 0.999434 26.972369 77.190486 0.603991 0.432152 -1.055543 -0.001708 -0.009818 0.014353 0.017473 0.007579 0.004252 -0.007856 -0.001425 0.026176 -0.015030 0.002473 0.012557 11.551615 6.757203 2.316589 -1.022142 9.802256 -4.415994 18.095388 -0.020915 27 C 4.709584 2.256244 1.912332 -0.186973 34.529055 0.49911968E+03 0.12137884E+05 9.172689 7.423254 0.137224 2.003976 0.999701 30.630948 89.355696 0.608349 0.414014 -1.066491 -0.006619 -0.013771 -0.004890 0.016043 0.008927 -0.006217 0.000252 -0.026080 -0.087417 -0.030420 0.000004 0.030416 10.303391 6.621145 1.709322 0.021672 8.855862 -2.304685 15.433166 -0.002747 28 C 5.997932 10.604135 0.867801 -0.200691 33.529124 0.46449196E+03 0.11107247E+05 9.032603 7.187049 0.176076 2.019628 0.999710 30.330979 88.067414 0.614220 0.417017 -1.063349 0.005342 0.011154 0.003943 0.012981 -0.006205 0.020025 0.032041 -0.000154 0.029781 -0.039553 0.000628 0.038926 10.223199 6.428461 2.257991 -0.364102 10.185968 -3.784945 14.055167 -0.003239 29 C 4.562290 1.602692 3.115538 0.067495 27.779980 0.36446451E+03 0.82274539E+04 8.019189 6.374007 0.262471 2.086509 0.999827 27.003988 76.937080 0.649075 0.418024 -1.059502 -0.027788 -0.046046 -0.018446 0.056856 -0.018423 0.002456 0.034918 0.020356 -0.048771 -0.047668 0.011092 0.036575 9.021798 6.055924 2.114910 -0.353865 8.664424 -2.327922 12.345046 -0.011343 30 C 5.868747 10.031382 2.111328 0.096378 28.398195 0.35643226E+03 0.79809649E+04 8.100011 6.277533 0.192974 2.067472 0.999767 26.524188 74.636421 0.659774 0.414603 -1.064403 0.040394 0.036265 0.031279 0.062651 -0.015228 0.007442 0.009143 -0.002571 -0.097131 -0.036098 0.004578 0.031519 9.221629 5.274003 1.631565 0.261445 9.722141 -2.845159 12.668743 -0.010511 31 C 7.479512 6.989651 4.589756 0.472687 25.829313 0.26192741E+03 0.55197074E+04 7.923874 5.652850 -0.011992 2.024438 0.999495 24.483392 70.504906 0.635310 0.457494 -1.021673 0.014275 0.012429 -0.079406 0.081631 0.099331 0.044795 0.027277 0.088418 -0.091662 -0.093494 -0.046613 0.140107 9.468688 7.724048 -5.143171 -0.641923 12.445934 -0.566467 8.236083 -0.004311 32 C 1.289536 4.034850 1.972913 0.080870 27.063107 0.34622249E+03 0.77284106E+04 7.942054 6.259039 0.158041 2.059258 0.999675 26.705177 76.059091 0.646666 0.424318 -1.053851 -0.044422 -0.021223 0.027591 0.056436 -0.006597 -0.013589 -0.004287 0.003283 -0.133585 -0.047566 0.017505 0.030061 8.941248 6.167857 2.004007 -0.361799 8.290033 2.730282 12.365853 -0.010066 33 C 8.202233 2.393297 2.954656 0.069240 26.520268 0.34273733E+03 0.76519404E+04 7.886379 6.265497 0.142864 2.053141 0.999668 26.900663 77.301900 0.638727 0.429517 -1.047812 0.024743 0.038718 -0.017660 0.049226 -0.013954 -0.009226 -0.034224 0.004763 -0.047701 -0.045482 0.013000 0.032483 8.867779 6.451520 2.464451 0.741156 8.157970 2.117250 11.993845 -0.008426 34 C 1.131575 3.456981 0.719757 -0.193147 33.724850 0.47233125E+03 0.11341729E+05 9.043847 7.224693 0.146526 2.008630 0.999655 30.463125 88.626541 0.615531 0.414404 -1.065054 -0.013590 -0.005759 0.005564 0.015774 0.001375 -0.011938 -0.021344 0.017604 0.034009 -0.027285 -0.001035 0.028320 10.196920 7.710397 2.733433 0.177185 9.304071 3.596567 13.576293 -0.003470 35 C 8.014765 1.741788 1.760276 -0.195599 33.117309 0.46266647E+03 0.11086623E+05 9.062704 7.243031 0.047819 1.983413 0.999437 30.390115 89.219317 0.601133 0.425211 -1.054953 0.009171 0.004409 -0.002182 0.010407 0.016045 0.003919 -0.006637 -0.039914 -0.070814 -0.026691 -0.011123 0.037814 10.261613 7.456371 2.253562 -0.093238 7.966481 2.393238 15.361988 -0.003800 36 C 8.552467 2.280789 0.593378 0.092934 34.752471 0.42549218E+03 0.99451897E+04 9.470352 7.008509 -0.128112 1.971105 0.999472 26.859918 76.881570 0.605332 0.432903 -1.054392 0.003040 0.003321 0.015309 0.015957 0.004519 -0.001985 0.005527 -0.013466 0.025112 -0.012911 0.001185 0.011726 11.534769 7.464483 2.621949 0.777963 9.139072 4.327310 18.000750 -0.017238 37 C 9.506175 6.746235 9.297266 0.086283 34.945133 0.43408189E+03 0.10189571E+05 9.497266 7.070367 -0.111473 1.974255 0.999455 26.994955 77.255210 0.604197 0.431861 -1.055774 -0.001943 -0.008682 -0.013865 0.016474 0.007353 -0.003529 0.007749 -0.000554 0.026700 -0.014548 0.002046 0.012502 11.559467 6.760296 2.317195 1.022610 9.806826 4.420185 18.111281 -0.020922 38 C 1.792463 7.370127 8.117730 -0.185452 34.549594 0.49941294E+03 0.12148560E+05 9.182519 7.430319 0.134573 2.002932 0.999712 30.642291 89.444170 0.607372 0.414559 -1.065986 -0.006766 -0.013378 0.005889 0.016107 0.009344 0.006573 -0.000847 -0.028685 -0.087341 -0.030655 -0.001039 0.031694 10.315673 6.627609 1.710786 -0.021803 8.864355 2.309000 15.455055 -0.002745 39 C 8.915050 5.490266 9.162261 -0.199694 33.502956 0.46401472E+03 0.11092906E+05 9.029274 7.184606 0.178286 2.020523 0.999716 30.311727 87.997878 0.614168 0.417163 -1.063264 0.005634 0.011849 -0.003910 0.013690 -0.005513 -0.019819 -0.032107 0.001029 0.028806 -0.039221 0.000382 0.038839 10.219601 6.426137 2.257037 0.364434 10.182292 3.784151 14.050373 -0.003235 40 C 1.645169 6.716572 6.914524 0.067584 27.743216 0.36383428E+03 0.82087829E+04 8.006590 6.363515 0.267984 2.088539 0.999823 26.983927 76.831868 0.650443 0.417371 -1.060031 -0.028391 -0.047307 0.019715 0.058590 -0.018504 -0.001540 -0.034434 0.019997 -0.050278 -0.047046 0.010065 0.036980 9.007647 6.046171 2.110869 0.350474 8.649251 2.320960 12.327518 -0.011349 41 C 8.785865 4.917511 7.918734 0.098020 28.361109 0.35584710E+03 0.79647416E+04 8.093796 6.272953 0.193459 2.067992 0.999765 26.502488 74.565389 0.659912 0.414679 -1.064334 0.040888 0.036035 -0.031109 0.062754 -0.014643 -0.006934 -0.009138 -0.003476 -0.096927 -0.035787 0.004803 0.030985 9.214390 5.270488 1.630878 -0.260608 9.716119 2.842445 12.656562 -0.010520 42 C 4.562392 12.103528 5.440306 0.473360 25.812151 0.26171512E+03 0.55140098E+04 7.920068 5.650300 -0.007597 2.025907 0.999516 24.472193 70.460407 0.635509 0.457452 -1.021716 0.013248 0.013215 0.079510 0.081682 0.099478 -0.045329 -0.026587 0.088004 -0.090653 -0.093785 -0.046284 0.140068 9.464021 7.719689 -5.139770 0.641557 12.439761 0.566417 8.232614 -0.004305 43 N 5.964940 8.640412 6.941405 -0.180069 36.251389 0.51654565E+03 0.12523508E+05 9.349347 7.486796 -0.235757 1.954204 0.998336 27.929934 78.322286 0.620832 0.406925 -1.083626 -0.028731 -0.043815 0.115010 0.126383 -0.000327 0.014741 0.040021 -0.032322 -0.131384 -0.062885 0.007928 0.054956 10.754237 7.174464 2.390786 0.295912 11.084059 -2.923825 14.004189 0.013897 44 N 6.293156 10.605160 3.239710 -0.186524 37.488100 0.53431424E+03 0.13064846E+05 9.574881 7.626020 -0.289248 1.931792 0.998441 28.284302 79.664657 0.613717 0.408160 -1.082760 0.020540 0.047877 -0.111052 0.122665 -0.006833 0.002017 0.036492 -0.031332 -0.119034 -0.054812 0.003842 0.050971 11.077519 6.594366 2.028048 -0.155031 12.182598 -2.876820 14.455594 0.013988 45 N 0.755461 3.526532 3.088657 -0.178126 36.141904 0.51462201E+03 0.12464434E+05 9.328540 7.470815 -0.237226 1.954493 0.998316 27.880258 78.127564 0.621789 0.406704 -1.083843 -0.028237 -0.044108 -0.114759 0.126144 0.000621 -0.014526 -0.039739 -0.031571 -0.131989 -0.062676 0.007987 0.054689 10.729249 7.159430 2.384892 -0.295989 11.056449 2.914148 13.971869 0.013935 46 N 9.210275 5.491287 6.790352 -0.188311 37.606987 0.53631887E+03 0.13127606E+05 9.598300 7.642886 -0.288649 1.931070 0.998414 28.340560 79.893963 0.612662 0.408435 -1.082457 0.019928 0.046856 0.110158 0.121356 -0.007215 -0.002042 -0.036282 -0.030602 -0.120544 -0.055133 0.004374 0.050759 11.107468 6.608952 2.032785 0.157433 12.215023 2.891014 14.498427 0.013976 47 O 6.983068 8.019790 4.084041 -0.493102 44.664149 0.56828789E+03 0.13915409E+05 10.174364 7.469795 -0.045217 2.016463 0.998354 28.274043 76.134444 0.679357 0.368197 -1.126660 0.017191 -0.022711 0.028325 0.040170 -0.028873 0.033894 0.010360 -0.064230 -0.258150 -0.098761 0.012512 0.086249 12.469643 9.249373 -6.901995 1.466514 19.534538 -4.012229 8.625017 0.024998 48 O 8.240395 6.193011 3.998384 -0.491713 41.433397 0.55058497E+03 0.13386557E+05 9.686823 7.354734 -0.063798 2.011208 0.997950 28.235690 75.963189 0.683787 0.368418 -1.125575 -0.025141 0.013309 0.036210 0.046047 -0.037852 0.030290 0.042970 -0.014272 -0.284216 -0.116256 0.029100 0.087156 11.628550 10.151738 -6.835249 -1.974489 16.175835 3.454313 8.558077 0.026621 49 O 4.065948 13.133668 5.946021 -0.494022 44.694264 0.56871005E+03 0.13928329E+05 10.178819 7.472532 -0.040631 2.017677 0.998383 28.284292 76.169050 0.679238 0.368193 -1.126663 0.017078 -0.022070 -0.028002 0.039533 -0.028775 -0.033839 -0.010061 -0.063298 -0.258514 -0.098719 0.012809 0.085911 12.475805 9.253123 -6.905860 -1.466996 19.546292 4.013852 8.628001 0.024971 50 O 5.323275 11.306889 6.031678 -0.491662 41.450020 0.55084504E+03 0.13394594E+05 9.689473 7.356633 -0.063138 2.011309 0.998020 28.241526 75.986210 0.683669 0.368434 -1.125552 -0.024833 0.013309 -0.035915 0.045647 -0.038018 -0.030765 -0.042632 -0.014424 -0.285474 -0.116647 0.029205 0.087442 11.631945 10.154083 -6.837648 1.974461 16.182716 -3.454649 8.559036 0.026650 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.076190 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= 22555 The rms potential error without charges in kcal/mol is= 4.27538 The rms potential error with partial charges in kcal/mol is= 0.82169 The RRMSE value at monopole order= 0.19219 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82152 The RRMSE value at monopole order with cloud penetration is= 0.19215 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61725 The RRMSE value at dipole order= 0.14437 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60704 The RRMSE value at dipole order with cloud penetration= 0.14199 ****************************************************** 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.