118 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.071400 0.000000 0.000000 }, { -5.035772 9.999907 0.000000 }, { 0.000000 -3.677886 18.581510 }] Cd 0.514590 4.519822 18.100621 1.003270 Cd 5.550335 -0.036744 9.771644 1.003260 Cd 4.521038 1.802199 0.480889 1.003270 Cd -0.514707 6.358765 8.809866 1.003260 Cd 2.517814 4.999954 0.000000 1.135150 Cd -2.517886 3.161011 9.290755 1.134747 H 1.630535 0.372935 15.677220 0.093176 H 1.266971 -1.245645 14.073636 0.115421 H 7.718712 -1.103904 11.912606 0.122474 H -1.370743 1.172033 12.256364 0.113157 H 1.603363 -1.831440 11.708209 0.132960 H -1.034372 2.731580 13.915693 0.111183 H 4.085911 5.923196 9.602924 0.130898 H 6.666213 4.110143 12.195045 0.093468 H -3.768779 5.728723 13.798629 0.115687 H 2.682958 5.586982 15.959659 0.122698 H 3.664936 3.311045 15.615901 0.110830 H -3.432402 6.314518 16.164056 0.131835 H 4.001335 1.751498 13.956572 0.110548 H -0.949749 -1.440118 18.269341 0.130599 H 3.405093 5.949086 2.904290 0.093176 H 3.768657 7.567666 4.507874 0.115421 H -2.683084 7.425925 6.668904 0.122474 H 6.406371 5.149988 6.325146 0.113157 H 3.432265 8.153461 6.873301 0.132960 H 6.070000 3.590441 4.665817 0.111184 H 0.949717 0.398825 8.978586 0.130898 H -1.630585 2.211878 6.386465 0.093468 H 8.804407 0.593298 4.782881 0.115687 H 2.352670 0.735039 2.621851 0.122698 H 1.370692 3.010976 2.965609 0.110830 H 8.468030 0.007503 2.417454 0.131835 H 1.034293 4.570523 4.624938 0.110548 H 5.985377 7.762139 0.312169 0.130599 C 1.006108 0.528075 15.004569 -0.098364 C -3.393113 6.167474 9.965264 0.608952 C 0.796631 -0.443561 14.032756 -0.137422 C 8.433785 -1.595697 11.578139 -0.161447 C 3.165373 7.365702 10.671361 -0.009899 C -0.782573 0.991745 12.955029 -0.147193 C -0.097709 -0.231645 13.012631 0.093606 C 0.730175 -2.030155 11.459217 -0.154195 C -4.550324 6.936141 10.558014 -0.014183 C -0.327328 -1.294614 11.986932 0.081128 C -0.569068 1.926967 13.949140 -0.089114 C 0.309158 1.710638 14.991562 -0.030591 C 0.492449 2.719309 16.069290 0.617470 C 4.238990 6.629702 10.186384 -0.121023 C 1.769479 7.086963 10.190100 0.592896 C 6.041786 3.955003 12.867696 -0.098540 C 1.642632 -1.684396 17.907001 0.605670 C 5.832293 4.926639 13.839509 -0.137728 C 3.398023 6.078775 16.294126 -0.160492 C 8.201137 -2.882624 17.200904 -0.009667 C 4.253106 3.491333 14.917236 -0.145971 C 4.937952 4.714723 14.859634 0.095260 C -4.305594 6.513233 16.413048 -0.152772 C 0.485434 -2.453063 17.314251 -0.011909 C 4.708315 5.777692 15.885333 0.078549 C 4.466628 2.556111 13.923125 -0.088530 C 5.344854 2.772440 12.880703 -0.031857 C 5.528162 1.763769 11.802975 0.619172 C 9.274743 -2.146624 17.685881 -0.121598 C 6.805239 -2.603885 17.682165 0.595187 C 4.029520 5.793946 3.576941 -0.098364 C 8.428741 0.154547 8.616246 0.608952 C 4.238997 6.765582 4.548754 -0.137422 C -3.398157 7.917718 7.003371 -0.161447 C 1.870255 -1.043681 7.910149 -0.009899 C 5.818201 5.330276 5.626481 -0.147193 C 5.133337 6.553666 5.568879 0.093606 C 4.305453 8.352176 7.122293 -0.154195 C -0.485448 -0.614120 8.023496 -0.014183 C 5.362956 7.616635 6.594578 0.081128 C 5.604696 4.395054 4.632370 -0.089114 C 4.726470 4.611383 3.589948 -0.030591 C 4.543179 3.602712 2.512220 0.617470 C 0.796638 -0.307681 8.395126 -0.121023 C 3.266149 -0.764942 8.391410 0.592896 C -1.006158 2.367018 5.713814 -0.098540 C 3.392996 8.006417 0.674509 0.605670 C -0.796665 1.395382 4.742001 -0.137728 C 1.637605 0.243246 2.287384 -0.160492 C -3.165509 9.204645 1.380606 -0.009667 C 0.782522 2.830688 3.664274 -0.145971 C 0.097676 1.607298 3.721876 0.095261 C 9.341222 -0.191212 2.168462 -0.152772 C 4.550194 8.775084 1.267259 -0.011909 C 0.327313 0.544329 2.696177 0.078549 C 0.569000 3.765910 4.658385 -0.088530 C -0.309226 3.549581 5.700807 -0.031856 C -0.492534 4.558252 6.778535 0.619172 C -4.239115 8.468645 0.895629 -0.121598 C -1.769611 8.925906 0.899345 0.595187 O 1.110833 2.452452 17.104280 -0.645005 O -0.007100 3.853619 15.926212 -0.521802 O 1.606331 6.088985 9.452414 -0.532277 O 0.829812 7.839282 10.532000 -0.580827 O 6.417446 5.069937 9.437549 -0.582383 O -2.261092 6.701976 10.063746 -0.558561 O 6.146545 2.030626 10.767985 -0.644196 O 5.028628 0.629459 11.946053 -0.522855 O 6.642074 -1.605907 18.419851 -0.532635 O 5.865583 -3.356204 17.340265 -0.582153 O 1.381774 -0.586859 18.434716 -0.581706 O 2.774661 -2.218898 17.808519 -0.557407 O 3.924795 3.869569 1.477230 -0.645005 O 5.042728 2.468402 2.655298 -0.521802 O 3.429297 0.233036 9.129096 -0.532277 O 4.205816 -1.517261 8.049510 -0.580827 O -1.381818 1.252084 9.143961 -0.582383 O 7.296720 -0.379955 8.517764 -0.558561 O -1.110917 4.291395 7.813525 -0.644196 O 0.007000 5.692562 6.635457 -0.522855 O -1.606446 7.927928 0.161659 -0.532635 O -0.829955 9.678225 1.241245 -0.582153 O 3.653854 6.908880 0.146794 -0.581706 O 2.260967 8.540919 0.772991 -0.557407 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 Cd 0.514590 4.519822 18.100621 1.003270 153.022940 0.39380506E+04 0.14607144E+06 21.769511 19.440936 0.755464 1.966845 0.998917 75.616658 200.252096 0.458815 0.359902 -1.213636 -0.021870 0.059923 -0.025279 0.068616 0.015205 0.018498 0.003162 -0.019366 0.013808 -0.027725 0.003069 0.024656 24.446096 30.563450 -2.200777 -2.429624 23.813556 5.341087 18.961283 -0.000001 2 Cd 5.550335 -0.036744 9.771644 1.003260 153.102911 0.39403774E+04 0.14618014E+06 21.777965 19.447452 0.755452 1.966763 0.998928 75.625741 200.295098 0.458708 0.359931 -1.213605 -0.023351 -0.060276 0.025383 0.069447 -0.014315 -0.017898 0.003223 -0.018412 0.012880 -0.026441 0.002738 0.023703 24.456990 30.586447 2.200230 2.426757 23.817746 5.340141 18.966777 -0.000001 3 Cd 4.521038 1.802199 0.480889 1.003270 153.022944 0.39380507E+04 0.14607145E+06 21.769511 19.440936 0.755464 1.966845 0.998917 75.616658 200.252099 0.458815 0.359902 -1.213636 0.021870 -0.059923 0.025279 0.068616 0.015205 0.018498 0.003162 -0.019366 0.013808 -0.027725 0.003069 0.024656 24.446097 30.563451 -2.200777 -2.429624 23.813557 5.341087 18.961284 -0.000001 4 Cd -0.514707 6.358765 8.809866 1.003260 153.102886 0.39403767E+04 0.14618011E+06 21.777962 19.447450 0.755453 1.966763 0.998928 75.625737 200.295079 0.458708 0.359931 -1.213605 0.023351 0.060277 -0.025383 0.069447 -0.014315 -0.017898 0.003223 -0.018412 0.012880 -0.026441 0.002737 0.023703 24.456986 30.586442 2.200231 2.426756 23.817743 5.340140 18.966774 -0.000001 5 Cd 2.517814 4.999954 0.000000 1.135150 156.667098 0.31212952E+04 0.10922415E+06 21.943933 17.302813 0.844711 2.019253 0.999715 71.299642 183.311239 0.486623 0.359691 -1.213992 0.000000 -0.000000 0.000000 0.000000 -0.018163 -0.149638 0.011038 0.286106 0.039762 -0.150857 -0.086962 0.237819 26.374714 19.588933 3.109090 8.089731 36.177348 -4.424190 23.357861 0.000006 6 Cd -2.517886 3.161011 9.290755 1.134747 156.716874 0.31231706E+04 0.10930664E+06 21.948514 17.308317 0.843461 2.018716 0.999731 71.316765 183.371931 0.486530 0.359704 -1.213976 -0.000000 -0.000000 0.000000 0.000000 0.018532 0.150473 0.010508 0.287319 0.039616 -0.151461 -0.087547 0.239008 26.378411 19.591662 -3.109385 -8.090116 36.182980 -4.420577 23.360591 0.000006 7 H 1.630535 0.372935 15.677220 0.093176 1.192536 0.88409639E+01 0.89115709E+02 1.857480 1.736520 -1.140371 2.320665 0.996074 3.751074 10.689991 0.475073 1.279060 -0.708020 0.024398 -0.010574 0.021585 0.034249 -0.010414 0.008192 0.001063 0.000635 -0.021222 -0.013943 -0.001306 0.015249 1.915625 1.866204 -0.046165 0.535981 1.666778 -0.104493 2.213893 0.000001 8 H 1.266971 -1.245645 14.073636 0.115421 1.082970 0.79840662E+01 0.77824647E+02 1.701068 1.621865 -0.941188 2.432840 0.998525 3.370220 9.200050 0.508600 1.235482 -0.719950 0.021061 -0.029760 0.003817 0.036658 -0.011222 0.010903 0.004279 -0.003167 -0.013235 -0.018250 0.003607 0.014643 1.721882 1.489034 -0.299121 0.064841 2.125425 -0.009919 1.551186 0.000002 9 H 7.718712 -1.103904 11.912606 0.122474 1.145314 0.88186742E+01 0.89064606E+02 1.830947 1.755488 -1.271244 2.282095 0.994884 3.667072 10.549391 0.462786 1.310461 -0.701926 -0.029648 0.016060 0.018740 0.038576 -0.002730 -0.008799 0.005331 0.002282 -0.000092 -0.008935 -0.002930 0.011865 1.849317 2.104184 -0.327985 -0.128289 1.807422 0.243384 1.636346 0.000000 10 H -1.370743 1.172033 12.256364 0.113157 1.009976 0.72031796E+01 0.69642417E+02 1.722939 1.613700 -1.160616 2.328224 0.995118 3.681641 10.600585 0.467309 1.355666 -0.691181 -0.022512 0.007537 -0.025423 0.034783 -0.006708 0.009653 0.003219 -0.007286 -0.000172 -0.014534 0.005425 0.009109 1.770617 1.776319 -0.157684 0.512759 1.518256 -0.043419 2.017277 0.000001 11 H 1.603363 -1.831440 11.708209 0.132960 1.011241 0.75979795E+01 0.73720500E+02 1.676809 1.624804 -1.031128 2.405264 0.998144 3.370325 9.415393 0.484486 1.302972 -0.704935 0.038403 0.009834 0.007523 0.040350 0.004121 0.006972 0.003530 0.015581 -0.026704 -0.011649 -0.003994 0.015643 1.683431 2.023852 0.109455 0.113590 1.462149 0.128675 1.564292 0.000001 12 H -1.034372 2.731580 13.915693 0.111183 1.136710 0.83411752E+01 0.82253507E+02 1.752125 1.652416 -1.081143 2.364914 0.996937 3.499202 9.628168 0.505983 1.227560 -0.720638 -0.018943 0.032919 -0.001625 0.038015 -0.009769 0.006198 -0.002552 -0.009289 0.000442 -0.012246 -0.000912 0.013158 1.784173 1.717657 -0.458435 0.107513 2.141873 0.051198 1.492987 0.000000 13 H 4.085911 5.923196 9.602924 0.130898 1.089245 0.83962128E+01 0.83483362E+02 1.755121 1.702448 -1.162760 2.340531 0.996553 3.487367 9.845979 0.475876 1.294481 -0.706446 -0.006785 -0.032372 -0.023902 0.040808 0.002207 0.000802 0.011261 -0.014026 0.004360 -0.008574 -0.007024 0.015599 1.759336 1.643221 0.042679 0.075163 1.890141 0.360431 1.744648 0.000001 14 H 6.666213 4.110143 12.195045 0.093468 1.193948 0.88553100E+01 0.89318315E+02 1.860898 1.739434 -1.148406 2.317359 0.996008 3.754419 10.711541 0.473943 1.281278 -0.707541 0.023686 0.010597 -0.021558 0.033735 0.010465 -0.008293 0.001017 0.000900 -0.020966 -0.013975 -0.001360 0.015335 1.919292 1.869730 0.046342 -0.537722 1.669572 -0.104828 2.218574 0.000001 15 H -3.768779 5.728723 13.798629 0.115687 1.082907 0.79844083E+01 0.77837668E+02 1.701903 1.622624 -0.944844 2.431416 0.998486 3.370079 9.203656 0.508083 1.236586 -0.719707 0.020738 0.029508 -0.003011 0.036192 0.011341 -0.011049 0.003824 -0.002672 -0.012904 -0.018116 0.003154 0.014962 1.722736 1.489709 0.299354 -0.064914 2.126594 -0.009949 1.551905 0.000002 16 H 2.682958 5.586982 15.959659 0.122698 1.145495 0.88214415E+01 0.89112348E+02 1.832170 1.756567 -1.264967 2.284884 0.994927 3.668909 10.560804 0.462260 1.311660 -0.701664 -0.029509 -0.016220 -0.018824 0.038577 0.002848 0.008907 0.005516 0.002439 0.000362 -0.009003 -0.003152 0.012156 1.850578 2.105802 0.328437 0.128497 1.808641 0.243690 1.637292 -0.000000 17 H 3.664936 3.311045 15.615901 0.110830 1.011725 0.72205519E+01 0.69881063E+02 1.728288 1.618275 -1.164517 2.326606 0.995062 3.690881 10.646811 0.465320 1.360083 -0.690336 -0.023081 -0.007503 0.026444 0.035893 0.006469 -0.009407 0.003410 -0.007634 -0.000944 -0.014347 0.005682 0.008665 1.776334 1.782109 0.158552 -0.515519 1.522593 -0.043738 2.024299 0.000001 18 H -3.432402 6.314518 16.164056 0.131835 1.013176 0.76135904E+01 0.73886876E+02 1.676558 1.624551 -1.024963 2.407133 0.998203 3.372854 9.413831 0.485534 1.299896 -0.705571 0.039048 -0.010217 -0.007275 0.041013 -0.003967 -0.007202 0.003484 0.015035 -0.026980 -0.011812 -0.003700 0.015512 1.683169 2.023640 -0.109474 -0.113612 1.461878 0.128630 1.563990 0.000001 19 H 4.001335 1.751498 13.956572 0.110548 1.136833 0.83392569E+01 0.82194006E+02 1.748646 1.649409 -1.060142 2.372804 0.997145 3.498630 9.610517 0.507964 1.223378 -0.721568 -0.019534 -0.032836 0.001493 0.038236 0.009969 -0.006083 -0.002477 -0.009715 -0.000068 -0.012402 -0.000924 0.013326 1.780512 1.714179 0.456851 -0.107138 2.137034 0.051072 1.490323 0.000000 20 H -0.949749 -1.440118 18.269341 0.130599 1.089257 0.83964353E+01 0.83488710E+02 1.755407 1.702677 -1.162144 2.340775 0.996545 3.488059 9.849113 0.475743 1.294794 -0.706381 -0.006812 0.032530 0.023826 0.040894 -0.002170 -0.000987 0.011329 -0.013993 0.004574 -0.008457 -0.007221 0.015678 1.759634 1.643383 -0.042704 -0.075178 1.890558 0.360654 1.744962 0.000001 21 H 3.405093 5.949086 2.904290 0.093176 1.192536 0.88409639E+01 0.89115709E+02 1.857480 1.736520 -1.140371 2.320666 0.996074 3.751074 10.689991 0.475073 1.279060 -0.708020 -0.024398 0.010574 -0.021585 0.034249 -0.010414 0.008192 0.001063 0.000635 -0.021222 -0.013943 -0.001306 0.015249 1.915625 1.866204 -0.046165 0.535982 1.666778 -0.104493 2.213893 0.000001 22 H 3.768657 7.567666 4.507874 0.115421 1.082970 0.79840662E+01 0.77824646E+02 1.701068 1.621865 -0.941188 2.432840 0.998525 3.370220 9.200050 0.508600 1.235482 -0.719950 -0.021061 0.029760 -0.003816 0.036658 -0.011222 0.010903 0.004279 -0.003167 -0.013235 -0.018250 0.003607 0.014643 1.721882 1.489034 -0.299121 0.064841 2.125425 -0.009919 1.551186 0.000002 23 H -2.683084 7.425925 6.668904 0.122474 1.145314 0.88186735E+01 0.89064594E+02 1.830946 1.755488 -1.271244 2.282095 0.994884 3.667072 10.549389 0.462786 1.310460 -0.701926 0.029648 -0.016060 -0.018740 0.038576 -0.002730 -0.008799 0.005331 0.002282 -0.000092 -0.008935 -0.002930 0.011865 1.849317 2.104184 -0.327985 -0.128289 1.807421 0.243384 1.636346 0.000000 24 H 6.406371 5.149988 6.325146 0.113157 1.009976 0.72031796E+01 0.69642417E+02 1.722939 1.613700 -1.160616 2.328224 0.995118 3.681641 10.600585 0.467309 1.355666 -0.691181 0.022512 -0.007537 0.025423 0.034783 -0.006708 0.009653 0.003219 -0.007286 -0.000172 -0.014534 0.005425 0.009109 1.770617 1.776319 -0.157684 0.512759 1.518256 -0.043419 2.017277 0.000001 25 H 3.432265 8.153461 6.873301 0.132960 1.011241 0.75979788E+01 0.73720487E+02 1.676809 1.624803 -1.031128 2.405264 0.998144 3.370325 9.415391 0.484486 1.302971 -0.704935 -0.038403 -0.009834 -0.007523 0.040350 0.004121 0.006972 0.003530 0.015581 -0.026704 -0.011649 -0.003994 0.015643 1.683430 2.023851 0.109455 0.113590 1.462148 0.128675 1.564291 0.000001 26 H 6.070000 3.590441 4.665817 0.111184 1.136710 0.83411701E+01 0.82253446E+02 1.752124 1.652415 -1.081142 2.364915 0.996937 3.499201 9.628165 0.505983 1.227560 -0.720638 0.018943 -0.032919 0.001625 0.038015 -0.009769 0.006198 -0.002552 -0.009289 0.000442 -0.012246 -0.000912 0.013158 1.784172 1.717656 -0.458435 0.107513 2.141872 0.051198 1.492987 0.000000 27 H 0.949717 0.398825 8.978586 0.130898 1.089245 0.83962114E+01 0.83483345E+02 1.755121 1.702448 -1.162760 2.340531 0.996553 3.487367 9.845979 0.475876 1.294481 -0.706446 0.006785 0.032372 0.023902 0.040808 0.002207 0.000802 0.011261 -0.014026 0.004360 -0.008574 -0.007024 0.015599 1.759336 1.643220 0.042679 0.075163 1.890140 0.360431 1.744648 0.000001 28 H -1.630585 2.211878 6.386465 0.093468 1.193948 0.88553100E+01 0.89318315E+02 1.860898 1.739434 -1.148407 2.317359 0.996008 3.754419 10.711541 0.473943 1.281278 -0.707541 -0.023686 -0.010597 0.021558 0.033735 0.010465 -0.008293 0.001017 0.000900 -0.020966 -0.013975 -0.001360 0.015335 1.919292 1.869730 0.046342 -0.537722 1.669572 -0.104828 2.218574 0.000001 29 H 8.804407 0.593298 4.782881 0.115687 1.082907 0.79844083E+01 0.77837668E+02 1.701903 1.622624 -0.944844 2.431416 0.998486 3.370079 9.203656 0.508083 1.236586 -0.719707 -0.020738 -0.029508 0.003011 0.036192 0.011341 -0.011049 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7.446611 0.000001 106 O 2.774661 -2.218898 17.808519 -0.557407 34.969449 0.53296126E+03 0.12793835E+05 8.460104 7.135299 0.255913 2.127113 0.997549 27.745721 73.059111 0.712264 0.358228 -1.138747 -0.017830 -0.017176 -0.016171 0.029570 -0.050618 -0.004335 -0.025859 0.067989 0.074523 -0.079357 0.027635 0.051722 9.418286 15.207213 -1.887237 2.135580 6.765060 -0.300750 6.282585 0.000001 107 O 3.924795 3.869569 1.477230 -0.645005 42.347444 0.63332158E+03 0.15872410E+05 9.608908 7.768519 0.319655 2.116707 0.997978 29.483745 79.315273 0.683918 0.357342 -1.139501 0.045409 0.002657 0.054506 0.070993 0.028969 -0.015117 -0.030583 0.081417 0.027578 -0.063475 0.005246 0.058229 10.893235 8.893063 -1.042432 4.925657 8.943350 -0.338823 14.843291 -0.000001 108 O 5.042728 2.468402 2.655298 -0.521802 27.545742 0.41617939E+03 0.93608494E+04 7.076510 6.188297 0.817425 2.325959 0.999100 26.266556 66.239778 0.789184 0.345059 -1.153216 0.005186 0.007083 -0.001451 0.008897 -0.008721 -0.038847 -0.010797 -0.043334 -0.170455 -0.076666 0.024762 0.051904 7.550244 5.856524 -1.774948 0.445139 10.617669 1.190349 6.176539 -0.000002 109 O 3.429297 0.233036 9.129096 -0.532277 27.949319 0.42122380E+03 0.95024313E+04 7.143219 6.211326 0.787557 2.312122 0.999139 26.435664 66.754596 0.790492 0.343469 -1.154604 -0.020271 -0.017189 -0.003345 0.026788 0.024341 0.010325 0.010437 -0.056465 0.119159 -0.057522 0.011246 0.046276 7.741684 8.409534 1.982381 2.180748 8.232264 2.626047 6.583253 0.000003 110 O 4.205816 -1.517261 8.049510 -0.580827 32.867449 0.51651903E+03 0.12315282E+05 8.124556 7.031805 0.298326 2.141217 0.996630 27.910434 73.495140 0.715599 0.358987 -1.136952 -0.008511 0.021945 -0.029857 0.038019 -0.056918 -0.049924 -0.039192 -0.003037 0.022409 -0.098400 0.042113 0.056287 8.880673 12.362376 -2.507607 0.253618 8.653785 0.520467 5.625858 -0.000000 111 O -1.381818 1.252084 9.143961 -0.582383 36.827523 0.55702636E+03 0.13512904E+05 8.771285 7.298530 0.373736 2.159729 0.996840 28.138404 74.356627 0.704055 0.358613 -1.139037 0.027240 -0.046499 0.009066 0.054648 0.006168 0.024637 0.000991 -0.095997 0.045328 -0.063595 0.022426 0.041169 9.828630 6.832176 -1.715029 -0.779766 15.210889 2.561928 7.442825 0.000001 112 O 7.296720 -0.379955 8.517764 -0.558561 35.049604 0.53443948E+03 0.12839012E+05 8.475417 7.146970 0.250720 2.125211 0.997498 27.773234 73.174179 0.711371 0.358407 -1.138533 0.016036 -0.018094 -0.014992 0.028448 0.048715 0.005404 -0.024343 0.068008 0.076835 -0.077839 0.028973 0.048866 9.436925 15.240581 1.889417 -2.142365 6.776482 -0.301455 6.293712 0.000001 113 O -1.110917 4.291395 7.813525 -0.644196 42.295521 0.63246570E+03 0.15845238E+05 9.600473 7.762651 0.322429 2.118025 0.997990 29.466506 79.248634 0.684274 0.357285 -1.139573 0.045663 -0.002543 -0.055290 0.071753 -0.028011 0.013661 -0.030864 0.080613 0.030922 -0.063533 0.007255 0.056278 10.882996 8.884820 1.041011 -4.920250 8.934934 -0.338091 14.829235 -0.000000 114 O 0.007000 5.692562 6.635457 -0.522855 27.527704 0.41587565E+03 0.93519754E+04 7.072038 6.184732 0.820255 2.326814 0.999100 26.265177 66.221322 0.789690 0.344913 -1.153379 0.005436 -0.006579 0.000688 0.008562 0.009314 0.039470 -0.010185 -0.043806 -0.171299 -0.077326 0.024915 0.052410 7.545218 5.852931 1.773565 -0.444637 10.610285 1.189095 6.172437 -0.000001 115 O -1.606446 7.927928 0.161659 -0.532635 27.953564 0.42132141E+03 0.95051304E+04 7.143819 6.211865 0.786875 2.312000 0.999093 26.437272 66.759176 0.790496 0.343449 -1.154627 -0.019659 0.017325 0.001873 0.026271 -0.024230 -0.010556 0.009756 -0.055889 0.117779 -0.057062 0.011545 0.045516 7.742235 8.409406 -1.982215 -2.180803 8.233401 2.626648 6.583897 0.000002 116 O -0.829955 9.678225 1.241245 -0.582153 32.906546 0.51732416E+03 0.12339517E+05 8.131498 7.037717 0.297785 2.141053 0.996572 27.926394 73.556745 0.715218 0.359031 -1.136895 -0.007220 -0.021297 0.030261 0.037702 0.057149 0.049268 -0.038773 -0.002500 0.022480 -0.097884 0.041571 0.056313 8.888242 12.372171 2.509566 -0.254590 8.662231 0.521394 5.630325 -0.000000 117 O 3.653854 6.908880 0.146794 -0.581706 36.839375 0.55722455E+03 0.13519719E+05 8.775674 7.301996 0.376701 2.160578 0.996794 28.136517 74.371610 0.703533 0.358826 -1.138800 0.026671 0.047117 -0.008977 0.054882 -0.007108 -0.024263 0.001408 -0.095542 0.047542 -0.063541 0.022634 0.040908 9.833735 6.835421 1.716802 0.780446 15.219174 2.562977 7.446610 0.000001 118 O 2.260967 8.540919 0.772991 -0.557407 34.969449 0.53296128E+03 0.12793835E+05 8.460104 7.135299 0.255913 2.127113 0.997549 27.745722 73.059113 0.712264 0.358228 -1.138747 0.017830 0.017176 0.016171 0.029570 -0.050618 -0.004335 -0.025859 0.067989 0.074523 -0.079356 0.027635 0.051722 9.418286 15.207212 -1.887236 2.135580 6.765060 -0.300750 6.282585 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000063 The total net atomic charge of the unit cell is 0.000004 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= 54070 The rms potential error without charges in kcal/mol is= 5.71007 The rms potential error with partial charges in kcal/mol is= 1.20259 The RRMSE value at monopole order= 0.21061 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.21436 The RRMSE value at monopole order with cloud penetration is= 0.21267 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34424 The RRMSE value at dipole order= 0.06029 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33555 The RRMSE value at dipole order with cloud penetration= 0.05876 ****************************************************** 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.