78 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.107000 0.000000 0.000000 }, { 0.000000 10.258000 0.000000 }, { -1.526051 0.000000 16.204300 }] Co 1.412796 2.605122 9.360090 0.861601 Co 6.405127 7.734122 14.946360 0.861694 Co 7.168153 7.652878 6.844210 0.861700 Co 2.175822 2.523878 1.257940 0.861688 Co 0.000000 0.000000 0.000000 0.912939 Co -0.763026 5.129000 8.102150 0.912933 H -0.633582 6.572301 12.158086 0.130666 H 3.286300 5.711654 11.939328 0.136674 H 1.874361 7.946873 14.954948 0.134604 H 8.451505 1.443301 12.148364 0.130661 H 4.531623 0.582654 12.367122 0.136665 H 5.943562 2.817873 9.351502 0.134601 H 9.214531 3.685699 4.046214 0.130693 H 5.294649 4.546346 4.264972 0.136701 H 6.706588 2.311127 1.249352 0.134631 H 0.129444 8.814699 4.055936 0.130664 H 4.049326 9.675346 3.837178 0.136676 H 2.637387 7.440127 6.852798 0.134617 C -0.708858 7.999188 14.416966 0.622881 C 0.433082 7.354986 13.678050 -0.024227 C 0.226361 6.647184 12.503238 -0.110105 C 1.287806 6.049143 11.835621 -0.012213 C 2.577234 6.139413 12.363881 -0.103518 C 2.799326 6.872860 13.525729 -0.006864 C 1.725563 7.465772 14.173901 -0.102708 C 1.037380 5.294154 10.566824 0.623494 C 4.188356 7.053401 14.058851 0.576920 C 8.526782 2.870188 9.889484 0.622862 C 7.384841 2.225986 10.628400 -0.024207 C 7.591562 1.518184 11.803212 -0.110120 C 6.530117 0.920143 12.470829 -0.012241 C 5.240689 1.010413 11.942569 -0.103547 C 5.018597 1.743860 10.780721 -0.006862 C 6.092361 2.336772 10.132549 -0.102695 C 6.780544 0.165154 13.739626 0.623541 C 3.629568 1.924401 10.247599 0.576900 C 9.289807 2.258812 1.787334 0.622888 C 8.147867 2.903014 2.526250 -0.024213 C 8.354588 3.610816 3.701062 -0.110110 C 7.293143 4.208857 4.368679 -0.012205 C 6.003715 4.118587 3.840419 -0.103519 C 5.781623 3.385140 2.678571 -0.006847 C 6.855386 2.792228 2.030399 -0.102706 C 7.543569 4.963846 5.637476 0.623505 C 4.392593 3.204599 2.145449 0.576924 C 0.054167 7.387812 6.314816 0.622875 C 1.196108 8.032014 5.575900 -0.024202 C 0.989387 8.739816 4.401088 -0.110113 C 2.050832 9.337857 3.733471 -0.012228 C 3.340260 9.247587 4.261731 -0.103539 C 3.562352 8.514140 5.423579 -0.006861 C 2.488588 7.921228 6.071751 -0.102690 C 1.800405 10.092846 2.464674 0.623536 C 4.951381 8.333599 5.956701 0.576909 O 8.243322 7.658623 14.079916 -0.548979 O -0.398313 8.830086 15.304961 -0.541191 O 0.015962 5.643952 9.918652 -0.552034 O 1.858458 4.396579 10.262183 -0.521511 O 5.182467 6.784641 13.344241 -0.494339 O 4.322059 7.511933 15.225560 -0.525587 O -0.425398 2.529623 10.226534 -0.549030 O 8.216236 3.701086 9.001489 -0.541284 O 7.801961 0.514952 14.387798 -0.552084 O 5.959465 9.525579 14.044267 -0.521502 O 2.635457 1.655641 10.962209 -0.494377 O 3.495865 2.382933 9.080890 -0.525579 O 0.337627 2.599377 2.124384 -0.548993 O 8.979262 1.427914 0.899339 -0.541192 O 8.564987 4.614048 6.285648 -0.552038 O 6.722491 5.861421 5.942117 -0.521521 O 3.398482 3.473359 2.860059 -0.494371 O 4.258890 2.746067 0.978740 -0.525592 O 9.006347 7.728377 5.977766 -0.549050 O 0.364713 6.556914 7.202811 -0.541282 O 0.778988 9.743048 1.816502 -0.552093 O 2.621484 0.732421 2.160033 -0.521521 O 5.945492 8.602359 5.242091 -0.494383 O 5.085084 7.875067 7.123410 -0.525573 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 Co 1.412796 2.605122 9.360090 0.861601 123.148681 0.27183321E+04 0.94108950E+05 19.197827 16.220540 0.317040 1.924772 0.999799 49.816185 137.708662 0.487437 0.362961 -1.182716 0.004981 -0.069478 0.029897 0.075801 0.088964 -0.052108 0.102398 -0.143468 0.097211 -0.174487 0.022329 0.152159 22.275222 34.007139 -5.455324 1.585296 19.040098 1.705198 13.778428 2.778175 2 Co 6.405127 7.734122 14.946360 0.861694 123.134235 0.27179447E+04 0.94091777E+05 19.195953 16.219046 0.317286 1.924863 0.999799 49.814571 137.699495 0.487477 0.362945 -1.182734 -0.004923 -0.069432 -0.029871 0.075745 -0.089420 -0.051790 -0.101830 -0.144059 0.094815 -0.174303 0.022353 0.151950 22.272945 34.003539 5.454558 1.584993 19.038183 -1.705122 13.777112 2.778379 3 Co 7.168153 7.652878 6.844210 0.861700 123.127759 0.27177660E+04 0.94084010E+05 19.195312 16.218525 0.317272 1.924870 0.999799 49.813189 137.694338 0.487484 0.362946 -1.182734 -0.004960 0.069481 -0.029846 0.075782 0.089032 -0.051996 0.102316 -0.143615 0.097210 -0.174455 0.022292 0.152164 22.272207 34.002258 -5.454375 1.584995 19.037641 1.705018 13.776722 2.778410 4 Co 2.175822 2.523878 1.257940 0.861688 123.137767 0.27180284E+04 0.94095686E+05 19.196651 16.219581 0.317226 1.924840 0.999799 49.814101 137.700298 0.487454 0.362958 -1.182720 0.004941 0.069398 0.029905 0.075728 -0.089420 -0.051780 -0.101748 -0.144039 0.094728 -0.174252 0.022383 0.151868 22.273828 34.004982 5.454873 1.585140 19.038900 -1.705160 13.777602 2.778152 5 Co 0.000000 0.000000 0.000000 0.912939 151.443233 0.26159062E+04 0.89624785E+05 21.709803 15.784944 0.421054 1.963818 0.999249 49.023045 134.455583 0.500501 0.357187 -1.188431 0.000010 0.000009 0.000001 0.000014 -0.164466 -0.066651 -0.110661 0.116315 0.093794 -0.249288 0.089371 0.159917 28.406694 19.358475 -5.585632 6.173119 24.636527 9.945137 41.225080 2.871017 6 Co -0.763026 5.129000 8.102150 0.912933 151.448849 0.26159536E+04 0.89627596E+05 21.711219 15.785754 0.420779 1.963738 0.999247 49.021763 134.456772 0.500452 0.357217 -1.188396 0.000003 -0.000004 0.000003 0.000006 0.164545 -0.066062 0.111087 0.115593 0.093980 -0.249270 0.089222 0.160049 28.408812 19.359561 5.586140 6.173146 24.638799 -9.946648 41.228076 2.871470 7 H -0.633582 6.572301 12.158086 0.130666 1.037359 0.76142424E+01 0.73324402E+02 1.650442 1.582331 -1.091854 2.375555 0.997547 3.289093 8.916091 0.515804 1.233102 -0.720499 -0.040300 -0.003419 -0.015023 0.043145 0.001111 0.008557 0.003016 0.016014 -0.027565 -0.012815 -0.002963 0.015778 1.667264 2.020970 0.018658 0.199012 1.396407 0.155944 1.584414 -0.000033 8 H 3.286300 5.711654 11.939328 0.136674 1.055701 0.77107568E+01 0.74486655E+02 1.671570 1.593951 -1.084147 2.385609 0.997568 3.275118 8.891585 0.513145 1.235618 -0.720145 0.031619 -0.020165 -0.019152 0.042109 -0.009471 -0.006773 0.004117 0.007485 0.005497 -0.011117 -0.003181 0.014297 1.693812 1.904937 -0.254330 -0.192806 1.583966 0.270560 1.592534 0.000434 9 H 1.874361 7.946873 14.954948 0.134604 1.023689 0.74047308E+01 0.70798163E+02 1.633115 1.557585 -1.104362 2.372812 0.997414 3.268100 8.822234 0.521396 1.228642 -0.721284 0.008128 0.022348 0.035740 0.042929 0.004166 0.001137 0.009476 -0.004432 0.028051 -0.010585 -0.004448 0.015034 1.657014 1.566882 0.002784 0.069381 1.517848 0.363698 1.886312 0.000203 10 H 8.451505 1.443301 12.148364 0.130661 1.037399 0.76146262E+01 0.73329149E+02 1.650494 1.582378 -1.091918 2.375519 0.997546 3.289185 8.916455 0.515792 1.233114 -0.720496 0.040300 -0.003422 0.015020 0.043144 -0.001113 0.008557 -0.003016 0.016013 -0.027555 -0.012813 -0.002965 0.015777 1.667317 2.021037 -0.018657 0.199018 1.396448 -0.155953 1.584465 -0.000029 11 H 4.531623 0.582654 12.367122 0.136665 1.055764 0.77113572E+01 0.74494044E+02 1.671645 1.594019 -1.084223 2.385564 0.997567 3.275264 8.892130 0.513130 1.235627 -0.720142 -0.031618 -0.020167 0.019146 0.042107 0.009472 -0.006772 -0.004118 0.007485 0.005498 -0.011117 -0.003180 0.014297 1.693890 1.905031 0.254345 -0.192816 1.584035 -0.270578 1.592605 0.000436 12 H 5.943562 2.817873 9.351502 0.134601 1.023678 0.74046090E+01 0.70796522E+02 1.633087 1.557560 -1.104390 2.372803 0.997414 3.268051 8.821997 0.521408 1.228623 -0.721289 -0.008124 0.022348 -0.035741 0.042929 -0.004165 0.001135 -0.009476 -0.004437 0.028045 -0.010584 -0.004448 0.015032 1.656984 1.566853 -0.002784 0.069378 1.517823 -0.363688 1.886277 0.000196 13 H 9.214531 3.685699 4.046214 0.130693 1.037368 0.76143268E+01 0.73325405E+02 1.650441 1.582330 -1.091865 2.375545 0.997547 3.289119 8.916168 0.515809 1.233088 -0.720501 0.040298 0.003419 0.015022 0.043143 0.001111 0.008557 0.003015 0.016013 -0.027563 -0.012815 -0.002963 0.015778 1.667263 2.020968 0.018657 0.199011 1.396407 0.155944 1.584414 -0.000039 14 H 5.294649 4.546346 4.264972 0.136701 1.055726 0.77109939E+01 0.74489455E+02 1.671580 1.593961 -1.084188 2.385584 0.997568 3.275173 8.891740 0.513151 1.235595 -0.720149 -0.031616 0.020165 0.019150 0.042106 -0.009470 -0.006773 0.004117 0.007483 0.005503 -0.011117 -0.003180 0.014296 1.693822 1.904949 -0.254331 -0.192805 1.583975 0.270561 1.592543 0.000429 15 H 6.706588 2.311127 1.249352 0.134631 1.023671 0.74045659E+01 0.70796085E+02 1.633080 1.557554 -1.104346 2.372820 0.997415 3.268062 8.822057 0.521409 1.228620 -0.721289 -0.008127 -0.022347 -0.035740 0.042928 0.004166 0.001136 0.009476 -0.004434 0.028051 -0.010585 -0.004448 0.015033 1.656977 1.566849 0.002784 0.069378 1.517816 0.363684 1.886266 0.000202 16 H 0.129444 8.814699 4.055936 0.130664 1.037416 0.76147900E+01 0.73331185E+02 1.650516 1.582399 -1.091943 2.375507 0.997546 3.289218 8.916598 0.515787 1.233120 -0.720495 -0.040300 0.003421 -0.015020 0.043144 -0.001112 0.008556 -0.003016 0.016014 -0.027554 -0.012812 -0.002965 0.015777 1.667340 2.021067 -0.018657 0.199021 1.396466 -0.155957 1.584486 -0.000035 17 H 4.049326 9.675346 3.837178 0.136676 1.055787 0.77115725E+01 0.74496683E+02 1.671668 1.594040 -1.084251 2.385547 0.997567 3.275312 8.892309 0.513128 1.235625 -0.720142 0.031618 0.020165 -0.019147 0.042106 0.009471 -0.006771 -0.004117 0.007487 0.005499 -0.011117 -0.003179 0.014297 1.693913 1.905058 0.254350 -0.192819 1.584056 -0.270584 1.592625 0.000432 18 H 2.637387 7.440127 6.852798 0.134617 1.023642 0.74042821E+01 0.70792592E+02 1.633047 1.557523 -1.104334 2.372832 0.997415 3.267979 8.821743 0.521415 1.228620 -0.721290 0.008124 -0.022347 0.035743 0.042930 -0.004165 0.001135 -0.009476 -0.004436 0.028048 -0.010584 -0.004449 0.015033 1.656942 1.566813 -0.002784 0.069375 1.517788 -0.363674 1.886227 0.000196 19 C -0.708858 7.999188 14.416966 0.622881 24.865608 0.24702240E+03 0.50996933E+04 7.896921 5.593055 -0.156191 2.007558 0.999196 22.110859 61.816885 0.624748 0.474890 -1.018184 -0.047007 0.033712 0.018843 0.060837 0.008821 0.048349 -0.089167 -0.094459 0.113452 -0.103296 -0.023630 0.126926 9.694881 12.544373 -1.848985 -1.788769 8.119431 3.948296 8.420839 -0.000451 20 C 0.433082 7.354986 13.678050 -0.024227 39.173392 0.41946470E+03 0.96661469E+04 9.882532 6.710208 0.122618 2.048588 0.999310 26.620024 73.075404 0.660299 0.402539 -1.085206 0.030206 -0.010881 -0.026648 0.041724 0.009554 0.013020 0.005986 0.003495 -0.008230 -0.013359 -0.006416 0.019775 12.657633 16.526869 -3.718395 -2.848449 9.177753 5.361489 12.268277 0.004886 21 C 0.226361 6.647184 12.503238 -0.110105 34.328908 0.42918951E+03 0.10075542E+05 9.270648 6.989092 -0.058710 1.954066 0.999444 29.293902 84.639777 0.611312 0.426799 -1.055809 0.013713 0.006647 0.003346 0.015602 0.014345 0.017703 -0.035691 -0.005042 -0.072657 -0.053502 0.017136 0.036366 10.888822 10.518198 -1.998749 -1.603619 8.983647 5.826271 13.164622 0.001316 22 C 1.287806 6.049143 11.835621 -0.012213 38.025512 0.41587125E+03 0.95604899E+04 9.692492 6.686816 0.110077 2.047525 0.999278 26.419869 72.383565 0.660806 0.403191 -1.085023 0.007547 0.024673 0.032882 0.041797 -0.012248 0.001834 -0.008899 0.000341 -0.035538 -0.016114 -0.003905 0.020020 12.284447 11.768450 -0.074535 1.898724 9.575657 6.842827 15.509235 0.007864 23 C 2.577234 6.139413 12.363881 -0.103518 33.710257 0.42739889E+03 0.10021509E+05 9.162541 6.982756 -0.036148 1.965846 0.999435 29.088888 83.955670 0.610597 0.427811 -1.055344 -0.012316 0.007243 0.004652 0.015026 -0.008239 -0.028888 -0.029968 -0.039325 -0.028374 -0.050898 0.007807 0.043091 10.574315 12.397939 1.003347 3.275638 7.875812 4.397730 11.449195 0.001547 24 C 2.799326 6.872860 13.525729 -0.006864 37.824001 0.41564584E+03 0.95653529E+04 9.685646 6.718093 0.112211 2.050813 0.999279 26.420871 72.705521 0.653625 0.407193 -1.081065 -0.031925 0.001436 -0.015260 0.035413 -0.003317 -0.006327 0.009103 -0.011745 0.035036 -0.013410 -0.004949 0.018359 12.087952 18.361748 0.712480 2.744490 7.454946 3.632675 10.447164 0.001650 25 C 1.725563 7.465772 14.173901 -0.102708 34.033468 0.42764417E+03 0.10033999E+05 9.242824 6.998741 -0.085417 1.949328 0.999418 29.148143 84.300332 0.607751 0.429525 -1.053732 -0.001400 -0.000833 -0.018205 0.018278 0.018704 0.003350 -0.013912 -0.077409 0.055629 -0.052842 0.011715 0.041128 10.721480 16.827203 -1.955027 -0.489875 6.728530 2.515758 8.608709 0.001846 26 C 1.037380 5.294154 10.566824 0.623494 24.029861 0.24355899E+03 0.50060813E+04 7.700918 5.547587 -0.058167 2.046247 0.999351 21.821870 60.700482 0.628893 0.473844 -1.019640 -0.009809 -0.022794 -0.054748 0.060110 0.056648 -0.061153 -0.079965 0.026514 -0.110470 -0.100587 -0.033058 0.133645 9.333680 7.935922 -1.443991 2.469354 8.879511 3.598056 11.185606 0.002410 27 C 4.188356 7.053401 14.058851 0.576920 24.330734 0.26185498E+03 0.54648233E+04 7.767339 5.724554 -0.110693 2.019199 0.999398 22.319955 61.979098 0.625370 0.469303 -1.025026 0.040455 0.019961 0.019732 0.049239 -0.006588 -0.022772 -0.038977 -0.184653 -0.063479 -0.091288 -0.022848 0.114135 9.352195 15.013867 1.661523 2.078616 5.207662 1.570133 7.835056 -0.005797 28 C 8.526782 2.870188 9.889484 0.622862 24.866140 0.24702633E+03 0.50998159E+04 7.897109 5.593141 -0.156208 2.007550 0.999196 22.111404 61.819503 0.624734 0.474897 -1.018176 0.047005 0.033693 -0.018846 0.060827 -0.008821 0.048342 0.089153 -0.094459 0.113403 -0.103284 -0.023622 0.126906 9.695175 12.544751 1.849094 -1.788894 8.119677 -3.948449 8.421096 -0.000470 29 C 7.384841 2.225986 10.628400 -0.024207 39.173283 0.41945763E+03 0.96659577E+04 9.882598 6.710195 0.122583 2.048584 0.999310 26.619716 73.074811 0.660292 0.402544 -1.085201 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0.10022148E+05 9.162818 6.982938 -0.036210 1.965814 0.999435 29.089796 83.959295 0.610587 0.427812 -1.055342 0.012322 0.007228 -0.004670 0.015030 0.008246 -0.028885 0.029962 -0.039308 -0.028396 -0.050895 0.007817 0.043078 10.574655 12.398446 -1.003353 3.275715 7.876033 -4.397852 11.449487 0.001547 33 C 5.018597 1.743860 10.780721 -0.006862 37.824134 0.41564562E+03 0.95653531E+04 9.685695 6.718105 0.112177 2.050803 0.999279 26.420875 72.705712 0.653622 0.407194 -1.081063 0.031926 0.001419 0.015249 0.035409 0.003315 -0.006328 -0.009097 -0.011752 0.035031 -0.013413 -0.004940 0.018354 12.088051 18.362040 -0.712435 2.744416 7.454966 -3.632661 10.447147 0.001648 34 C 6.092361 2.336772 10.132549 -0.102695 34.032909 0.42763341E+03 0.10033686E+05 9.242768 6.998681 -0.085443 1.949328 0.999418 29.147664 84.298755 0.607750 0.429529 -1.053730 0.001407 -0.000846 0.018187 0.018261 -0.018698 0.003338 0.013918 -0.077433 0.055592 -0.052842 0.011700 0.041143 10.721455 16.827220 1.955099 -0.489990 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0.358593 -1.138416 -0.017580 -0.026392 -0.018574 0.036750 -0.000028 -0.063329 -0.027332 -0.040812 -0.198953 -0.105071 0.038656 0.066415 9.618146 8.545707 -3.869904 -0.816783 13.410960 3.252822 6.897771 0.047612 71 O 3.398482 3.473359 2.860059 -0.494371 26.562082 0.40426415E+03 0.90319595E+04 6.907759 6.091226 0.750604 2.296354 0.999430 26.290354 66.194783 0.796551 0.344172 -1.153331 0.021270 -0.012939 0.018579 0.031064 0.005776 -0.046914 -0.009352 0.013756 -0.129141 -0.066710 0.012831 0.053878 7.438051 10.935721 0.198755 -1.185203 5.493507 0.887494 5.884925 0.064629 72 O 4.258890 2.746067 0.978740 -0.525592 28.758441 0.44098811E+03 0.10084000E+05 7.326774 6.386281 0.523539 2.210571 0.999069 27.077290 69.310082 0.772324 0.346817 -1.149407 0.041087 -0.016506 0.026308 0.051505 0.011461 0.005766 0.003199 -0.081690 0.070832 -0.054585 0.022131 0.032453 7.883986 8.612744 1.453468 1.253751 5.737219 1.343115 9.301995 0.032252 73 O 9.006347 7.728377 5.977766 -0.549050 37.740672 0.53390433E+03 0.12832018E+05 8.951589 7.146665 0.228375 2.113355 0.998111 27.866740 73.607195 0.710395 0.358736 -1.137467 0.022667 -0.020600 -0.049383 0.058110 -0.022299 0.036356 0.056553 0.032852 -0.059065 -0.085846 0.035811 0.050036 10.279986 18.212347 -0.318143 0.029210 6.596927 -0.736929 6.030685 0.025978 74 O 0.364713 6.556914 7.202811 -0.541282 39.548462 0.53994312E+03 0.13019139E+05 9.289708 7.211154 0.178810 2.098831 0.998216 27.857388 73.802155 0.703362 0.361154 -1.135084 0.031533 0.020571 -0.015311 0.040644 0.002511 0.034855 0.011323 -0.107502 0.138444 -0.086019 0.026088 0.059931 11.027979 7.616954 1.662668 -0.834254 12.347151 -6.951833 13.119832 0.048165 75 O 0.778988 9.743048 1.816502 -0.552093 39.597085 0.55400816E+03 0.13451112E+05 9.324139 7.322457 0.104844 2.072349 0.997134 28.151937 74.962754 0.695081 0.362935 -1.133126 0.019029 -0.007721 0.028932 0.035479 -0.041352 -0.004425 0.067582 0.058936 -0.000321 -0.091433 0.015797 0.075636 11.039663 11.007910 0.276298 6.355008 6.935169 -0.241437 15.175909 0.051022 76 O 2.621484 0.732421 2.160033 -0.521521 35.351686 0.51297909E+03 0.12197518E+05 8.540389 7.003837 0.274307 2.136307 0.998569 27.339733 71.656774 0.718341 0.358595 -1.138415 0.017569 -0.026375 0.018587 0.036740 0.000044 -0.063335 0.027290 -0.040818 -0.198924 -0.105061 0.038683 0.066378 9.618187 8.545715 3.869968 -0.816845 13.411039 -3.252892 6.897807 0.047590 77 O 5.945492 8.602359 5.242091 -0.494383 26.562022 0.40426280E+03 0.90319325E+04 6.907830 6.091284 0.750493 2.296327 0.999430 26.289960 66.194063 0.796533 0.344180 -1.153323 -0.021277 -0.012918 -0.018590 0.031067 -0.005784 -0.046892 0.009342 0.013773 -0.129125 -0.066685 0.012818 0.053867 7.438145 10.935940 -0.198807 -1.185150 5.493562 -0.887482 5.884933 0.064666 78 O 5.085084 7.875067 7.123410 -0.525573 28.752486 0.44087567E+03 0.10080732E+05 7.325602 6.385333 0.523967 2.210742 0.999070 27.075070 69.300801 0.772410 0.346803 -1.149425 -0.041102 -0.016470 -0.026267 0.051483 -0.011484 0.005802 -0.003176 -0.081618 0.070970 -0.054584 0.022176 0.032408 7.882659 8.611072 -1.453116 1.253501 5.736361 -1.342898 9.300543 0.032258 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.997919 The total net atomic charge of the unit cell is -0.000003 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= 75874 The rms potential error without charges in kcal/mol is= 7.73207 The rms potential error with partial charges in kcal/mol is= 0.99394 The RRMSE value at monopole order= 0.12855 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.99781 The RRMSE value at monopole order with cloud penetration is= 0.12905 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53882 The RRMSE value at dipole order= 0.06969 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52940 The RRMSE value at dipole order with cloud penetration= 0.06847 ****************************************************** 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.