81 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.524000 0.000000 0.000000 }, { 0.000000 17.213900 0.000000 }, { 0.000000 -8.606950 14.907675 }] Ni 5.682695 4.085375 7.076077 0.746502 Ni 2.841305 -4.521575 7.831598 0.745941 Ni 0.000000 9.043150 0.000000 0.740789 H 2.874293 -0.556009 7.954735 0.153712 H 4.666038 0.675646 4.569202 0.127289 H 4.000313 -1.275550 3.518211 0.119865 H 0.032988 -1.439943 11.411825 0.152221 H 1.824733 -4.987728 12.037948 0.125441 H 1.159008 -4.922315 14.253228 0.132401 H 5.715598 1.995952 10.448789 0.151426 H 7.507343 4.312082 13.208200 0.124990 H 6.841618 6.197865 12.043911 0.121531 H 5.649707 8.050941 6.952940 0.153716 H 3.857962 9.282596 10.338473 0.127291 H 4.523687 7.331400 11.389464 0.119866 H -0.032988 7.167007 3.495850 0.152219 H 6.699267 3.619222 2.869727 0.125442 H 7.364992 3.684635 0.654447 0.132402 H 2.808402 10.602902 4.458886 0.151422 H 1.016657 12.919032 1.699475 0.124986 H 1.682382 14.804815 2.863764 0.121529 C 3.848586 0.249429 6.370646 0.000699 C 3.101031 -0.703532 7.064747 -0.189096 C 3.054149 -2.117998 5.097232 0.001702 C 4.180170 0.036752 5.037751 -0.101607 C 2.696994 -1.869946 6.431171 0.269711 C 3.780394 -1.137839 4.412672 -0.124848 C 4.281605 1.502946 7.059977 0.551235 C 1.007281 -3.214524 11.506340 -0.004152 C 0.259726 -2.136934 11.984578 -0.184368 C 0.212844 -3.133618 14.193299 0.001925 C 1.338865 -4.262506 12.356972 -0.095442 C 8.379689 -2.102420 13.311510 0.270793 C 0.939089 -4.216545 13.686736 -0.141663 C 1.440300 -3.244304 10.076098 0.554605 C 6.689891 2.965094 11.938364 -0.003879 C 5.942336 2.840466 10.766025 -0.180473 C 5.895454 5.251617 10.524819 0.002931 C 7.021475 4.225754 12.420628 -0.093068 C 5.538299 3.972366 10.072669 0.263531 C 6.621699 5.354384 11.715942 -0.131889 C 7.122910 1.741358 12.679276 0.551227 C 4.675414 8.856379 8.537029 0.000710 C 5.422969 7.903418 7.842928 -0.189106 C 5.469851 6.488952 9.810443 0.001686 C 4.343830 8.643702 9.869924 -0.101628 C 5.827006 6.737004 8.476504 0.269710 C 4.743606 7.469111 10.495003 -0.124846 C 4.242395 10.109896 7.847698 0.551215 C 7.516719 5.392426 3.401335 -0.004159 C 8.264274 6.470016 2.923097 -0.184361 C 8.311156 5.473332 0.714376 0.001932 C 7.185135 4.344444 2.550703 -0.095431 C 0.144311 6.504530 1.596165 0.270792 C 7.584911 4.390405 1.220939 -0.141667 C 7.083700 5.362646 4.831577 0.554624 C 1.834109 11.572044 2.969311 -0.003874 C 2.581664 11.447416 4.141650 -0.180460 C 2.628546 13.858567 4.382856 0.002946 C 1.502525 12.832704 2.487047 -0.093050 C 2.985701 12.579316 4.835006 0.263533 C 1.902301 13.961334 3.191733 -0.131889 C 1.401090 10.348308 2.228399 0.551220 O 4.012247 1.612770 8.308345 -0.363481 O 1.952848 -2.787533 7.114390 -0.354303 O 4.888514 2.355464 6.390175 -0.463987 O 1.170942 -2.218097 9.356802 -0.366119 O 7.635543 -1.051941 13.764554 -0.352488 O 2.047209 -4.250628 9.672696 -0.464396 O 6.853552 0.605327 12.150202 -0.363500 O 4.794153 3.839474 8.936406 -0.351727 O 7.729819 1.895164 13.752479 -0.463463 O 4.511753 10.219720 6.599330 -0.363357 O 6.571152 5.819417 7.793285 -0.354418 O 3.635486 10.962414 8.517500 -0.463936 O 7.353058 6.388853 5.550873 -0.366237 O 0.888457 7.555009 1.143121 -0.352434 O 6.476791 4.356322 5.234979 -0.464444 O 1.670448 9.212277 2.757473 -0.363408 O 3.729847 12.446424 5.971269 -0.351604 O 0.794181 10.502114 1.155196 -0.463449 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 5.682695 4.085375 7.076077 0.746502 119.464318 0.23463192E+04 0.77984469E+05 18.417127 14.786464 0.548758 2.024364 0.998605 47.480901 126.943306 0.527366 0.349440 -1.198756 -0.000194 -0.023786 -0.041387 0.047736 0.069579 -0.037060 0.025311 0.018919 0.037125 -0.094241 0.027155 0.067086 22.635712 14.081838 6.910866 -3.993926 27.092012 -0.327849 26.733287 0.950374 2 Ni 2.841305 -4.521575 7.831598 0.745941 119.508093 0.23474203E+04 0.78030848E+05 18.422030 14.790420 0.548203 2.024127 0.998606 47.488529 126.975024 0.527265 0.349463 -1.198727 0.000194 -0.023789 0.041392 0.047741 -0.069519 -0.037021 -0.025273 0.018937 0.037030 -0.094144 0.027101 0.067043 22.641659 14.085497 -6.912641 -3.994931 27.099252 0.327975 26.740227 0.949906 3 Ni 0.000000 9.043150 0.000000 0.740789 119.756670 0.23536507E+04 0.78283876E+05 18.435859 14.800949 0.561247 2.027050 0.998584 47.576740 127.216674 0.527603 0.349034 -1.199186 -0.000003 0.048857 -0.000001 0.048857 0.000005 0.075998 -0.000000 -0.016299 -0.081174 -0.088549 0.021679 0.066870 22.657434 14.093939 0.000036 7.987228 26.571081 0.000012 27.307283 0.947406 4 H 2.874293 -0.556009 7.954735 0.153712 1.097417 0.80656877E+01 0.79283795E+02 1.755500 1.659574 -1.279999 2.302554 0.995225 3.392905 9.480779 0.486609 1.280510 -0.709365 -0.012238 0.004598 0.035985 0.038286 -0.001398 -0.003487 0.001102 0.005742 0.023398 -0.007100 -0.002053 0.009152 1.795801 1.503497 0.110033 -0.241115 1.651543 0.140935 2.232364 0.000956 5 H 4.666038 0.675646 4.569202 0.127289 1.068359 0.73754827E+01 0.69642616E+02 1.612903 1.501652 -0.862339 2.478533 0.999371 3.119530 8.059931 0.565772 1.146515 -0.742363 0.021961 0.027087 -0.021853 0.041153 0.009105 -0.009654 -0.004340 -0.006484 0.025936 -0.015433 -0.001387 0.016820 1.681815 1.559458 0.424289 -0.215159 1.938441 -0.242831 1.547545 -0.000089 6 H 4.000313 -1.275550 3.518211 0.119865 1.145666 0.83109030E+01 0.80625836E+02 1.675974 1.586189 -0.884680 2.464954 0.999003 3.177329 8.244797 0.556144 1.135253 -0.746296 0.013042 -0.002772 -0.035935 0.038329 0.008515 -0.010492 0.000180 -0.011752 0.027415 -0.018237 0.003610 0.014627 1.702082 1.431065 0.075618 -0.176980 1.519113 0.170432 2.156068 0.001095 7 H 0.032988 -1.439943 11.411825 0.152221 1.094536 0.80382079E+01 0.78931910E+02 1.750918 1.655555 -1.230571 2.321594 0.995891 3.392042 9.467827 0.487813 1.278672 -0.709749 -0.012590 0.029112 -0.022174 0.038700 -0.002100 0.002937 -0.007470 -0.003973 -0.006629 -0.007716 -0.001780 0.009496 1.790992 1.500057 -0.262670 0.025154 1.959504 -0.320572 1.913415 0.000945 8 H 1.824733 -4.987728 12.037948 0.125441 1.081547 0.74858489E+01 0.70964878E+02 1.627681 1.514239 -0.881552 2.469848 0.999201 3.137359 8.128467 0.562503 1.148627 -0.741842 0.021891 -0.033330 -0.012734 0.041860 -0.013474 -0.003004 -0.002126 -0.016993 -0.005529 -0.015956 -0.000904 0.016860 1.697881 1.573630 -0.404836 -0.264587 1.873678 0.295898 1.646337 -0.000069 9 H 1.159008 -4.922315 14.253228 0.132401 1.128012 0.82045199E+01 0.79920701E+02 1.727554 1.632148 -1.328837 2.307288 0.995868 3.091507 8.233068 0.516420 1.217579 -0.728000 0.011195 -0.026004 0.017605 0.033339 -0.012495 -0.002974 -0.001719 -0.015179 0.008304 -0.016612 0.003377 0.013236 1.755568 1.471138 -0.200801 0.023398 1.909442 -0.378277 1.886123 0.001076 10 H 5.715598 1.995952 10.448789 0.151426 1.105218 0.81321563E+01 0.80070302E+02 1.760498 1.663765 -1.261636 2.308751 0.995345 3.404515 9.509091 0.487338 1.276467 -0.710201 -0.011847 -0.034387 -0.013844 0.038916 0.003716 0.000415 0.005867 -0.006180 -0.010182 -0.006850 -0.002178 0.009029 1.801054 1.507037 0.154893 0.216808 2.217233 0.182250 1.678893 0.000941 11 H 7.507343 4.312082 13.208200 0.124990 1.076638 0.74413786E+01 0.70420354E+02 1.621317 1.508373 -0.865461 2.476048 0.999353 3.130493 8.096863 0.564503 1.146556 -0.742366 0.021599 0.005053 0.034279 0.040831 0.004495 0.013669 0.006345 -0.010485 0.015074 -0.016462 -0.001280 0.017742 1.691212 1.567713 -0.026018 0.480313 1.441255 -0.048269 2.064669 -0.000056 12 H 6.841618 6.197865 12.043911 0.121531 1.132708 0.81997332E+01 0.79292516E+02 1.664644 1.576672 -0.879949 2.467107 0.999029 3.161131 8.193841 0.557133 1.136879 -0.745911 0.012014 0.033064 0.015069 0.038271 0.005507 0.012403 0.003626 -0.014898 0.010379 -0.017143 0.002140 0.015003 1.690255 1.423023 0.113474 0.152255 2.126408 0.187495 1.521333 0.001069 13 H 5.649707 8.050941 6.952940 0.153716 1.097403 0.80655889E+01 0.79282810E+02 1.755508 1.659582 -1.279961 2.302578 0.995225 3.392898 9.480848 0.486598 1.280538 -0.709359 0.012238 0.004598 -0.035985 0.038286 0.001396 -0.003486 -0.001101 0.005742 0.023398 -0.007099 -0.002053 0.009152 1.795809 1.503504 -0.110035 -0.241116 1.651552 -0.140935 2.232372 0.000956 14 H 3.857962 9.282596 10.338473 0.127291 1.068392 0.73757668E+01 0.69646027E+02 1.612940 1.501684 -0.862350 2.478530 0.999371 3.119583 8.060132 0.565764 1.146519 -0.742362 -0.021961 0.027086 0.021853 0.041152 -0.009104 -0.009653 0.004340 -0.006482 0.025936 -0.015431 -0.001387 0.016819 1.681855 1.559494 -0.424306 -0.215169 1.938490 0.242842 1.547582 -0.000089 15 H 4.523687 7.331400 11.389464 0.119866 1.145644 0.83106968E+01 0.80623309E+02 1.675952 1.586168 -0.884663 2.464964 0.999003 3.177292 8.244665 0.556148 1.135252 -0.746296 -0.013042 -0.002772 0.035935 0.038329 -0.008515 -0.010492 -0.000179 -0.011752 0.027415 -0.018236 0.003610 0.014627 1.702058 1.431047 -0.075616 -0.176978 1.519091 -0.170426 2.156037 0.001096 16 H -0.032988 7.167007 3.495850 0.152219 1.094538 0.80382210E+01 0.78932040E+02 1.750915 1.655553 -1.230585 2.321584 0.995891 3.392056 9.467854 0.487815 1.278667 -0.709750 0.012590 0.029112 0.022174 0.038700 0.002100 0.002937 0.007471 -0.003972 -0.006629 -0.007717 -0.001780 0.009497 1.790989 1.500055 0.262668 0.025152 1.959498 0.320569 1.913413 0.000945 17 H 6.699267 3.619222 2.869727 0.125442 1.081498 0.74854277E+01 0.70959911E+02 1.627638 1.514202 -0.881487 2.469881 0.999202 3.137276 8.128205 0.562506 1.148636 -0.741840 -0.021892 -0.033331 0.012735 0.041862 0.013476 -0.003005 0.002125 -0.016995 -0.005530 -0.015959 -0.000904 0.016863 1.697834 1.573588 0.404817 -0.264575 1.873622 -0.295884 1.646293 -0.000069 18 H 7.364992 3.684635 0.654447 0.132402 1.127986 0.82042723E+01 0.79917487E+02 1.727506 1.632105 -1.328836 2.307288 0.995868 3.091488 8.232909 0.516437 1.217551 -0.728006 -0.011195 -0.026004 -0.017605 0.033339 0.012495 -0.002974 0.001720 -0.015180 0.008305 -0.016613 0.003377 0.013236 1.755517 1.471101 0.200791 0.023397 1.909383 0.378261 1.886067 0.001076 19 H 2.808402 10.602902 4.458886 0.151422 1.105274 0.81326448E+01 0.80076250E+02 1.760550 1.663810 -1.261694 2.308721 0.995344 3.404577 9.509307 0.487334 1.276460 -0.710203 0.011846 -0.034388 0.013843 0.038916 -0.003716 0.000414 -0.005867 -0.006181 -0.010183 -0.006850 -0.002178 0.009028 1.801110 1.507077 -0.154903 0.216819 2.217313 -0.182263 1.678941 0.000942 20 H 1.016657 12.919032 1.699475 0.124986 1.076660 0.74415597E+01 0.70422423E+02 1.621329 1.508384 -0.865518 2.476017 0.999353 3.130531 8.096954 0.564505 1.146545 -0.742369 -0.021599 0.005053 -0.034278 0.040829 -0.004495 0.013667 -0.006344 -0.010485 0.015072 -0.016461 -0.001280 0.017740 1.691226 1.567725 0.026019 0.480319 1.441265 0.048271 2.064687 -0.000055 21 H 1.682382 14.804815 2.863764 0.121529 1.132757 0.82001999E+01 0.79298373E+02 1.664714 1.576735 -0.879972 2.467095 0.999029 3.161192 8.194141 0.557112 1.136904 -0.745905 -0.012014 0.033064 -0.015068 0.038270 -0.005507 0.012403 -0.003625 -0.014896 0.010379 -0.017143 0.002140 0.015002 1.690327 1.423077 -0.113480 0.152266 2.126509 -0.187505 1.521394 0.001069 22 C 3.848586 0.249429 6.370646 0.000699 39.223330 0.42493230E+03 0.98401917E+04 9.957561 6.789707 0.011288 2.007349 0.999316 26.864034 74.327240 0.650143 0.406831 -1.080540 -0.013399 -0.041525 -0.009039 0.044560 0.004484 -0.008437 -0.010788 0.001813 0.001712 -0.011815 -0.004292 0.016107 13.341832 8.671162 6.701321 0.024451 20.139623 3.780735 11.214712 0.021579 23 C 3.101031 -0.703532 7.064747 -0.189096 38.851633 0.46340525E+03 0.11121088E+05 10.144625 7.309029 -0.144096 1.925864 0.998861 30.460163 89.817365 0.590378 0.432304 -1.049433 -0.004653 0.015267 0.001339 0.016017 -0.036832 0.004317 -0.024634 0.100656 -0.012266 -0.068064 0.001583 0.066482 12.775745 8.776292 6.341986 -0.937625 19.108343 1.767136 10.442599 -0.001668 24 C 3.054149 -2.117998 5.097232 0.001702 42.082968 0.45708232E+03 0.10826173E+05 10.582553 7.157839 -0.220197 1.930433 0.998863 27.644394 78.454313 0.615212 0.420340 -1.067127 0.003629 -0.030638 -0.040234 0.050701 -0.001889 0.022283 0.006721 -0.003707 -0.107420 -0.044816 0.020425 0.024391 14.167631 8.318125 5.893354 0.261194 20.258290 5.211554 13.926478 0.017421 25 C 4.180170 0.036752 5.037751 -0.101607 33.694198 0.41342680E+03 0.95933918E+04 9.086915 6.805214 -0.000736 1.974622 0.999581 28.873079 82.329611 0.628371 0.420065 -1.062418 -0.007881 -0.021603 0.002429 0.023123 0.000423 -0.007400 -0.018039 0.014274 -0.006471 -0.022959 0.005202 0.017757 10.875787 7.062735 4.189150 -0.269733 14.947183 3.143555 10.617445 -0.001351 26 C 2.696994 -1.869946 6.431171 0.269711 32.707607 0.36019679E+03 0.80994386E+04 9.142312 6.522155 -0.098604 1.987777 0.999675 25.388279 71.967047 0.615060 0.442867 -1.045321 -0.065405 -0.030593 0.055847 0.091283 0.011785 -0.014430 -0.009657 0.054429 -0.045910 -0.027323 -0.014565 0.041888 11.386643 7.041703 4.289073 -1.267426 15.339054 1.802481 11.779171 0.010769 27 C 3.780394 -1.137839 4.412672 -0.124848 34.867182 0.41975003E+03 0.97775610E+04 9.263033 6.825099 0.150058 2.018051 0.999771 29.215039 83.476075 0.631841 0.416158 -1.064858 0.012909 0.012647 0.021234 0.027883 0.003234 -0.010535 0.001626 -0.000134 0.047638 -0.014079 -0.005788 0.019867 11.284414 7.661143 5.170481 -0.333577 16.306214 2.398939 9.885884 -0.000320 28 C 4.281605 1.502946 7.059977 0.551235 26.787895 0.26733709E+03 0.55955574E+04 8.214241 5.758246 -0.059159 2.032655 0.999514 22.388944 61.803973 0.629172 0.465107 -1.029653 0.021459 0.055910 0.007015 0.060296 -0.060500 0.021523 -0.016618 0.084515 -0.117190 -0.056132 -0.042409 0.098541 10.588631 7.032823 5.055025 0.079424 15.412976 2.371468 9.320093 -0.006494 29 C 1.007281 -3.214524 11.506340 -0.004152 39.320554 0.42606799E+03 0.98723929E+04 9.971541 6.796215 0.004640 2.005016 0.999266 26.903610 74.442155 0.650244 0.406524 -1.080819 -0.012300 0.010009 0.038960 0.042064 -0.003651 0.002681 0.003446 -0.005731 -0.025846 -0.010342 0.001164 0.009178 13.364688 8.680837 -3.330246 -5.825315 10.181016 1.966787 21.232213 0.021349 30 C 0.259726 -2.136934 11.984578 -0.184368 38.861198 0.46350624E+03 0.11126877E+05 10.161129 7.320985 -0.171370 1.918044 0.998816 30.441946 89.849985 0.588401 0.433625 -1.048373 -0.001607 -0.007475 -0.017568 0.019160 0.017174 0.028994 -0.004967 0.041827 -0.175427 -0.066833 0.004917 0.061916 12.796223 8.790167 -3.987677 -5.033037 11.092006 2.870955 18.506497 -0.000965 31 C 0.212844 -3.133618 14.193299 0.001925 42.206377 0.45831825E+03 0.10864050E+05 10.599690 7.168914 -0.232216 1.925762 0.998831 27.703307 78.682768 0.614484 0.420505 -1.066898 0.004465 -0.018343 0.045111 0.048902 0.017576 -0.005442 0.022027 0.051952 0.038299 -0.046422 0.021088 0.025334 14.187063 8.335264 -2.734075 -5.241840 11.029413 0.132374 23.196512 0.018513 32 C 1.338865 -4.262506 12.356972 -0.095442 33.515043 0.41019101E+03 0.94989501E+04 9.051225 6.773582 0.012420 1.978970 0.999610 28.788561 81.986000 0.630572 0.419452 -1.062882 -0.005412 0.014699 0.016814 0.022979 -0.007108 0.002174 0.012454 -0.001702 -0.071693 -0.028177 0.007458 0.020719 10.836352 7.033603 -2.317949 -3.482240 8.938233 0.295281 16.537221 0.000497 33 C 8.379689 -2.102420 13.311510 0.270793 32.650211 0.35948238E+03 0.80785479E+04 9.128831 6.512668 -0.085483 1.992317 0.999669 25.362011 71.847437 0.615997 0.442458 -1.045669 -0.062571 0.062901 -0.002269 0.088752 -0.017707 -0.003495 0.004392 0.046591 -0.067169 -0.024237 -0.016572 0.040809 11.367940 7.031610 -3.238722 -3.071534 11.097038 0.630864 15.975173 0.010987 34 C 0.939089 -4.216545 13.686736 -0.141663 35.433255 0.42844548E+03 0.10027524E+05 9.307634 6.848258 0.205365 2.028005 0.999853 29.588816 84.637740 0.637547 0.410484 -1.068932 0.009091 0.018928 -0.027280 0.034426 -0.011159 0.010562 -0.006659 -0.013583 -0.010793 -0.015635 -0.004548 0.020183 11.342756 7.692019 -2.890491 -4.327589 9.464537 1.563261 16.871712 -0.000579 35 C 1.440300 -3.244304 10.076098 0.554605 26.798395 0.26744664E+03 0.55983165E+04 8.214368 5.757608 -0.051857 2.034431 0.999480 22.398886 61.830124 0.629517 0.464813 -1.029835 0.020641 -0.020368 -0.052402 0.059890 0.049794 0.043538 0.011306 0.077762 -0.130323 -0.060879 -0.037752 0.098632 10.590593 7.032323 -2.456111 -4.418773 8.785672 1.448804 15.953784 -0.006584 36 C 6.689891 2.965094 11.938364 -0.003879 39.379239 0.42695488E+03 0.98978635E+04 9.979066 6.802832 0.014072 2.007739 0.999353 26.931259 74.531684 0.650007 0.406470 -1.080879 -0.012599 0.028279 -0.028496 0.042077 0.003708 0.007746 0.002860 0.009188 0.016935 -0.008727 -0.003991 0.012719 13.374839 8.690163 -3.383329 5.806731 16.764864 -5.775923 14.669490 0.021155 37 C 5.942336 2.840466 10.766025 -0.180473 38.570870 0.45934109E+03 0.11000788E+05 10.105097 7.282970 -0.151850 1.925512 0.998864 30.324286 89.363684 0.590615 0.433025 -1.048855 -0.003356 -0.009672 0.010977 0.015010 0.015347 -0.027928 0.028523 0.088534 -0.047335 -0.063653 0.001222 0.062431 12.721889 8.738276 -2.344022 5.928721 14.091611 -4.609819 15.335780 -0.000392 38 C 5.895454 5.251617 10.524819 0.002931 41.984404 0.45582390E+03 0.10790125E+05 10.569681 7.150359 -0.224627 1.929628 0.998823 27.617795 78.384561 0.615158 0.420620 -1.066831 0.002604 0.047948 -0.007326 0.048574 -0.015645 -0.013065 -0.024359 0.033010 -0.008615 -0.041110 0.016095 0.025015 14.147372 8.307967 -3.165122 4.965957 19.989860 -5.338002 14.144290 0.019081 39 C 7.021475 4.225754 12.420628 -0.093068 33.392120 0.40872528E+03 0.94568911E+04 9.032084 6.764481 0.009689 1.979359 0.999655 28.715621 81.753097 0.630551 0.419825 -1.062606 -0.006862 0.009951 -0.019639 0.023061 0.007093 0.004588 0.009397 0.029338 0.037441 -0.024392 0.005456 0.018936 10.808607 7.024627 -1.845700 3.744688 14.317733 -3.419307 11.083460 0.001324 40 C 5.538299 3.972366 10.072669 0.263531 32.855531 0.36221400E+03 0.81548634E+04 9.160658 6.534364 -0.094702 1.988199 0.999612 25.465821 72.193444 0.615435 0.442051 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0.42493246E+03 0.98402027E+04 9.957547 6.789720 0.011262 2.007341 0.999316 26.864055 74.327479 0.650140 0.406832 -1.080539 0.013400 -0.041523 0.009036 0.044557 -0.004482 -0.008436 0.010785 0.001817 0.001718 -0.011813 -0.004291 0.016104 13.341745 8.671138 -6.701262 0.024382 20.139439 -3.780593 11.214657 0.021585 44 C 5.422969 7.903418 7.842928 -0.189106 38.852191 0.46341154E+03 0.11121292E+05 10.144776 7.309115 -0.144123 1.925858 0.998860 30.460313 89.818407 0.590369 0.432309 -1.049429 0.004657 0.015269 -0.001342 0.016020 0.036826 0.004316 0.024634 0.100665 -0.012270 -0.068065 0.001583 0.066482 12.775947 8.776450 -6.342152 -0.937681 19.108701 -1.767061 10.442690 -0.001667 45 C 5.469851 6.488952 9.810443 0.001686 42.083096 0.45708354E+03 0.10826207E+05 10.582565 7.157842 -0.220187 1.930437 0.998863 27.644424 78.454358 0.615213 0.420339 -1.067128 -0.003627 -0.030641 0.040236 0.050705 0.001888 0.022280 -0.006720 -0.003706 -0.107432 -0.044817 0.020427 0.024390 14.167619 8.318116 -5.893315 0.261094 20.258240 -5.211433 13.926501 0.017417 46 C 4.343830 8.643702 9.869924 -0.101628 33.694600 0.41343385E+03 0.95935991E+04 9.086973 6.805266 -0.000746 1.974616 0.999581 28.873410 82.330818 0.628369 0.420064 -1.062418 0.007882 -0.021604 -0.002427 0.023125 -0.000421 -0.007400 0.018038 0.014281 -0.006461 -0.022961 0.005204 0.017756 10.875825 7.062788 -4.189173 -0.269800 14.947205 -3.143444 10.617480 -0.001350 47 C 5.827006 6.737004 8.476504 0.269710 32.707487 0.36019370E+03 0.80993668E+04 9.142310 6.522135 -0.098631 1.987767 0.999675 25.388414 71.967855 0.615059 0.442868 -1.045319 0.065417 -0.030592 -0.055848 0.091292 -0.011789 -0.014435 0.009651 0.054445 -0.045917 -0.027322 -0.014577 0.041899 11.386640 7.041725 -4.289084 -1.267485 15.339015 -1.802418 11.779181 0.010767 48 C 4.743606 7.469111 10.495003 -0.124846 34.866797 0.41974477E+03 0.97774018E+04 9.262948 6.825045 0.150087 2.018062 0.999771 29.214832 83.475163 0.631845 0.416157 -1.064859 -0.012908 0.012648 -0.021233 0.027883 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1.918042 0.998816 30.442028 89.850106 0.588405 0.433623 -1.048375 0.001608 -0.007477 0.017566 0.019158 -0.017174 0.028995 0.004967 0.041827 -0.175431 -0.066834 0.004918 0.061917 12.796265 8.790184 3.987666 -5.033100 11.091965 -2.871000 18.506646 -0.000962 52 C 8.311156 5.473332 0.714376 0.001932 42.206289 0.45831739E+03 0.10864029E+05 10.599691 7.168919 -0.232221 1.925761 0.998831 27.703287 78.682823 0.614482 0.420506 -1.066896 -0.004465 -0.018342 -0.045110 0.048901 -0.017577 -0.005442 -0.022027 0.051952 0.038298 -0.046422 0.021087 0.025335 14.187067 8.335259 2.734047 -5.241855 11.029374 -0.132372 23.196570 0.018520 53 C 7.185135 4.344444 2.550703 -0.095431 33.514843 0.41018783E+03 0.94988572E+04 9.051208 6.773568 0.012442 1.978979 0.999610 28.788337 81.985253 0.630571 0.419453 -1.062881 0.005412 0.014698 -0.016811 0.022977 0.007112 0.002170 -0.012457 -0.001706 -0.071682 -0.028174 0.007452 0.020722 10.836350 7.033589 2.317917 -3.482259 8.938173 -0.295277 16.537289 0.000499 54 C 0.144311 6.504530 1.596165 0.270792 32.650717 0.35948828E+03 0.80787221E+04 9.128963 6.512750 -0.085521 1.992303 0.999669 25.362210 71.848429 0.615989 0.442461 -1.045665 0.062570 0.062900 0.002269 0.088750 0.017708 -0.003494 -0.004392 0.046590 -0.067164 -0.024236 -0.016572 0.040807 11.368131 7.031717 3.238769 -3.071625 11.097175 -0.630924 15.975501 0.010986 55 C 7.584911 4.390405 1.220939 -0.141667 35.433414 0.42844824E+03 0.10027597E+05 9.307641 6.848268 0.205361 2.028003 0.999853 29.588902 84.637808 0.637548 0.410482 -1.068934 -0.009091 0.018928 0.027281 0.034426 0.011160 0.010562 0.006660 -0.013585 -0.010790 -0.015637 -0.004548 0.020184 11.342771 7.692029 2.890478 -4.327610 9.464519 -1.563273 16.871765 -0.000583 56 C 7.083700 5.362646 4.831577 0.554624 26.797850 0.26743888E+03 0.55981272E+04 8.214301 5.757547 -0.051878 2.034428 0.999480 22.398783 61.830195 0.629515 0.464817 -1.029831 -0.020642 -0.020370 0.052403 0.059893 -0.049799 0.043546 -0.011301 0.077762 -0.130346 -0.060894 -0.037747 0.098641 10.590521 7.032268 2.456084 -4.418719 8.785625 -1.448738 15.953671 -0.006589 57 C 1.834109 11.572044 2.969311 -0.003874 39.379242 0.42695533E+03 0.98978809E+04 9.979084 6.802847 0.014059 2.007735 0.999353 26.931258 74.531815 0.650004 0.406472 -1.080878 0.012597 0.028276 0.028496 0.042074 -0.003707 0.007747 -0.002858 0.009185 0.016934 -0.008726 -0.003993 0.012719 13.374850 8.690166 3.383325 5.806715 16.764929 5.775899 14.669456 0.021160 58 C 2.581664 11.447416 4.141650 -0.180460 38.570258 0.45933430E+03 0.11000587E+05 10.104989 7.282917 -0.151842 1.925514 0.998864 30.324126 89.363119 0.590617 0.433025 -1.048855 0.003352 -0.009670 -0.010976 0.015008 -0.015346 -0.027937 -0.028521 0.088526 -0.047329 -0.063651 0.001219 0.062432 12.721704 8.738134 2.343925 5.928550 14.091550 4.609637 15.335427 -0.000395 59 C 2.628546 13.858567 4.382856 0.002946 41.984247 0.45582231E+03 0.10790077E+05 10.569654 7.150346 -0.224634 1.929626 0.998823 27.617749 78.384382 0.615159 0.420620 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0.99445128E+04 9.333695 6.874241 0.145132 2.014250 0.999737 29.404902 84.191594 0.629099 0.416526 -1.064517 -0.011106 -0.023545 0.000929 0.026049 -0.012772 0.008908 -0.011560 -0.011163 -0.001895 -0.013845 -0.009319 0.023164 11.377149 7.724857 2.326955 4.692307 13.667179 4.032055 12.739410 -0.000912 63 C 1.401090 10.348308 2.228399 0.551220 26.766971 0.26715472E+03 0.55904831E+04 8.207186 5.754288 -0.057326 2.033221 0.999433 22.385970 61.777870 0.629750 0.464784 -1.029887 -0.022782 -0.034855 -0.046441 0.062375 -0.010876 -0.064306 -0.001673 0.111338 -0.033654 -0.056645 -0.042694 0.099339 10.578392 7.026359 2.593022 4.332542 12.885736 3.819756 11.823080 -0.006559 64 O 4.012247 1.612770 8.308345 -0.363481 23.611334 0.34141354E+03 0.72888330E+04 6.390043 5.591569 1.029998 2.420998 0.999578 24.367569 59.349679 0.835432 0.343414 -1.157675 0.013772 0.032865 -0.020833 0.041277 0.014132 -0.001182 0.021823 -0.059695 0.090799 -0.048645 0.002402 0.046243 6.896709 4.854625 1.003876 0.013820 6.398870 2.010620 9.436631 0.254424 65 O 1.952848 -2.787533 7.114390 -0.354303 31.617375 0.46020317E+03 0.10640906E+05 8.039420 6.662853 0.217337 2.132167 0.998557 26.055849 67.163953 0.732276 0.361745 -1.136858 0.025002 0.101208 -0.025043 0.107216 0.002527 -0.027786 -0.048608 -0.042846 -0.005067 -0.053610 -0.011231 0.064841 9.203025 7.097537 2.287647 -2.552853 10.860850 -3.302547 9.650688 0.206448 66 O 4.888514 2.355464 6.390175 -0.463987 35.829908 0.44615739E+03 0.10241305E+05 8.691391 6.501847 0.276954 2.151576 0.998274 26.337120 67.745979 0.750969 0.355318 -1.141429 -0.019655 -0.016517 0.028310 0.038218 0.019498 -0.012439 -0.018859 -0.011085 -0.085843 -0.035896 -0.005904 0.041801 11.113290 8.836833 6.617480 -1.181152 17.349683 -1.515850 7.153353 0.016420 67 O 1.170942 -2.218097 9.356802 -0.366119 23.608899 0.34134842E+03 0.72867527E+04 6.388124 5.589441 1.026000 2.419820 0.999569 24.376612 59.359784 0.835988 0.343218 -1.157895 0.012757 -0.031087 -0.020331 0.039275 -0.006762 -0.012046 -0.014987 -0.051079 0.116554 -0.048144 0.002592 0.045552 6.895543 4.852885 -0.489370 -0.875710 6.933513 -2.322227 8.900232 0.254649 68 O 7.635543 -1.051941 13.764554 -0.352488 31.576875 0.45943879E+03 0.10618799E+05 8.033963 6.657970 0.213778 2.131277 0.998516 26.034670 67.094965 0.732438 0.361816 -1.136804 0.026284 -0.069527 -0.073302 0.104393 -0.020768 0.014199 0.036953 -0.066076 -0.072445 -0.054382 -0.008992 0.063374 9.196711 7.093592 -3.354243 -0.703680 12.806704 2.171796 7.689838 0.208796 69 O 2.047209 -4.250628 9.672696 -0.464396 35.914137 0.44730800E+03 0.10275204E+05 8.707574 6.512534 0.266058 2.147416 0.998235 26.360236 67.848985 0.749890 0.355570 -1.141130 -0.018892 0.032453 -0.002791 0.037655 -0.017829 -0.006092 0.028467 0.006714 -0.024354 -0.033863 -0.002200 0.036063 11.136567 8.852866 -4.337749 -5.155599 11.028582 5.184408 13.528254 0.016698 70 O 6.853552 0.605327 12.150202 -0.363500 23.632590 0.34181195E+03 0.72995585E+04 6.394154 5.595002 1.022881 2.418921 0.999600 24.380089 59.391645 0.835126 0.343435 -1.157643 0.012926 0.001330 0.038730 0.040851 -0.007036 0.012050 -0.004172 -0.090793 -0.003160 -0.048321 0.001301 0.047020 6.901496 4.857565 -0.514601 0.863338 10.426942 0.308918 5.419982 0.254219 71 O 4.794153 3.839474 8.936406 -0.351727 31.534992 0.45876888E+03 0.10599635E+05 8.026859 6.653783 0.212222 2.130929 0.998501 26.017636 67.043291 0.732545 0.361888 -1.136727 0.026812 -0.027805 0.100480 0.107649 0.023556 0.015455 0.013715 0.017508 0.173140 -0.054044 -0.009938 0.063982 9.186945 7.087128 1.064869 3.250150 7.080604 1.122971 13.393103 0.210872 72 O 7.729819 1.895164 13.752479 -0.463463 35.882949 0.44685746E+03 0.10262251E+05 8.703461 6.509847 0.280920 2.152434 0.998327 26.343679 67.797385 0.749944 0.355634 -1.141080 -0.018952 -0.017507 -0.025898 0.036556 0.002139 0.020348 -0.014037 0.039485 0.074032 -0.036545 -0.003187 0.039732 11.130216 8.849069 -2.291819 6.331606 8.405019 -3.667252 16.136561 0.016663 73 O 4.511753 10.219720 6.599330 -0.363357 23.609023 0.34137359E+03 0.72877556E+04 6.389558 5.591186 1.030136 2.421050 0.999578 24.366777 59.346539 0.835474 0.343407 -1.157683 -0.013776 0.032860 0.020848 0.041282 -0.014162 -0.001181 -0.021823 -0.059732 0.090745 -0.048666 0.002422 0.046244 6.896150 4.854281 -1.003747 0.013811 6.398330 -2.010398 9.435840 0.254503 74 O 6.571152 5.819417 7.793285 -0.354418 31.623692 0.46031291E+03 0.10644118E+05 8.040622 6.663764 0.217171 2.132078 0.998557 26.058025 67.172524 0.732204 0.361757 -1.136844 -0.024977 0.101225 0.025053 0.107229 -0.002523 -0.027785 0.048612 -0.042818 -0.005083 -0.053613 -0.011223 0.064835 9.204487 7.098545 -2.288039 -2.553366 10.862584 3.303166 9.652330 0.206416 75 O 3.635486 10.962414 8.517500 -0.463936 35.824531 0.44608359E+03 0.10239152E+05 8.690393 6.501210 0.277107 2.151657 0.998274 26.335432 67.739356 0.751026 0.355307 -1.141442 0.019649 -0.016502 -0.028327 0.038221 -0.019508 -0.012435 0.018858 -0.011099 -0.085878 -0.035904 -0.005910 0.041814 11.111843 8.835754 -6.616438 -1.181015 17.347237 1.515701 7.152538 0.016424 76 O 7.353058 6.388853 5.550873 -0.366237 23.611468 0.34139289E+03 0.72879535E+04 6.388670 5.589873 1.025845 2.419762 0.999569 24.377457 59.363239 0.835939 0.343226 -1.157886 -0.012755 -0.031078 0.020341 0.039272 0.006747 -0.012020 0.015005 -0.051075 0.116510 -0.048124 0.002577 0.045547 6.896170 4.853273 0.489430 -0.875850 6.934093 2.322459 8.901143 0.254574 77 O 0.888457 7.555009 1.143121 -0.352434 31.575950 0.45942272E+03 0.10618331E+05 8.033797 6.657843 0.213826 2.131297 0.998516 26.034312 67.093673 0.732447 0.361814 -1.136805 -0.026288 -0.069526 0.073305 0.104397 0.020769 0.014202 -0.036947 -0.066085 -0.072417 -0.054380 -0.008991 0.063371 9.196515 7.093461 3.354159 -0.703687 12.806396 -2.171790 7.689688 0.208826 78 O 6.476791 4.356322 5.234979 -0.464444 35.919606 0.44738247E+03 0.10277379E+05 8.708593 6.513180 0.265910 2.147338 0.998235 26.361912 67.855620 0.749833 0.355581 -1.141117 0.018898 0.032445 0.002768 0.037650 0.017828 -0.006083 -0.028455 0.006708 -0.024375 -0.033854 -0.002196 0.036050 11.138060 8.853976 4.338415 -5.156461 11.029977 -5.185231 13.530226 0.016695 79 O 1.670448 9.212277 2.757473 -0.363408 23.631336 0.34178988E+03 0.72989650E+04 6.393904 5.594801 1.022956 2.418952 0.999600 24.379528 59.389668 0.835146 0.343433 -1.157646 -0.012928 0.001339 -0.038732 0.040855 0.007046 0.012066 0.004187 -0.090801 -0.003119 -0.048339 0.001316 0.047023 6.901211 4.857384 0.514553 0.863281 10.426483 -0.308955 5.419764 0.254276 80 O 3.729847 12.446424 5.971269 -0.351604 31.528425 0.45865519E+03 0.10596309E+05 8.025605 6.652836 0.212406 2.131025 0.998501 26.015389 67.034406 0.732621 0.361875 -1.136742 -0.026837 -0.027806 -0.100461 0.107638 -0.023556 0.015457 -0.013711 0.017480 0.173157 -0.054041 -0.009945 0.063986 9.185415 7.086074 -1.064621 3.249526 7.079447 -1.122711 13.390724 0.210908 81 O 0.794181 10.502114 1.155196 -0.463449 35.882895 0.44685668E+03 0.10262230E+05 8.703453 6.509841 0.280917 2.152433 0.998327 26.343657 67.797347 0.749944 0.355634 -1.141080 0.018953 -0.017507 0.025900 0.036558 -0.002139 0.020349 0.014038 0.039483 0.074034 -0.036545 -0.003188 0.039733 11.130199 8.849061 2.291833 6.331590 8.405018 3.667262 16.136516 0.016670 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.993878 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= 221703 The rms potential error without charges in kcal/mol is= 8.95924 The rms potential error with partial charges in kcal/mol is= 0.63252 The RRMSE value at monopole order= 0.07060 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64192 The RRMSE value at monopole order with cloud penetration is= 0.07165 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30990 The RRMSE value at dipole order= 0.03459 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29857 The RRMSE value at dipole order with cloud penetration= 0.03333 ****************************************************** 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.