156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.186000 0.000000 0.000000 }, { -6.093138 15.585478 0.000000 }, { 0.000000 -8.658959 26.237074 }] Zn -1.243044 7.071486 3.178097 0.944584 Zn 1.075974 4.519086 3.269139 1.080016 Zn 3.162991 -6.315410 21.524633 1.005220 Zn 4.849962 4.184512 9.940440 0.945312 Zn 7.168935 6.736913 9.849398 1.079593 Zn -2.930133 8.912449 17.830978 1.005430 Zn 7.335906 -0.144967 23.058977 0.944584 Zn 5.016888 2.407433 22.967935 1.080016 Zn 2.929871 13.241929 4.712441 1.005220 Zn 1.242900 2.742007 16.296634 0.945312 Zn -1.076073 0.189606 16.387676 1.079593 Zn 9.022995 -1.985930 8.406096 1.005430 H 1.124735 -4.625250 25.216452 0.124137 H -1.100426 -3.845758 21.928946 0.132556 H -2.035117 -2.190456 25.489317 0.134593 H 2.595545 5.995813 6.842629 0.136825 H 4.113886 9.388923 8.395864 0.135244 H 1.532898 9.597291 5.318255 0.138081 H 7.217663 7.222290 14.139159 0.123781 H 4.992496 6.442797 17.426665 0.132600 H 4.057855 4.787495 13.866294 0.134065 H 8.688553 5.260186 6.275908 0.137314 H 10.206963 1.867075 4.722673 0.134279 H 7.625961 1.658707 7.800282 0.136295 H 4.968127 11.551769 1.020622 0.124137 H 7.193288 10.772277 4.308128 0.132556 H 8.127979 9.116975 0.747757 0.134593 H 3.497317 0.930706 19.394445 0.136825 H 1.978976 -2.462404 17.841210 0.135244 H 4.559964 -2.670772 20.918819 0.138081 H -1.124801 -0.295771 12.097915 0.123781 H 1.100366 0.483722 8.810409 0.132600 H 2.035007 2.139024 12.370780 0.134065 H -2.595691 1.666333 19.961166 0.137314 H -4.114101 5.059444 21.514401 0.134279 H -1.533099 5.267812 18.436792 0.136295 C -0.407057 -3.380027 25.555697 -0.032342 C 0.419163 -4.181959 24.804530 -0.126563 C 0.209569 -4.342020 23.416589 -0.017091 C -0.916421 -3.713917 22.830977 -0.099820 C -1.753609 -2.898409 23.591065 -0.017582 C -1.485522 -2.733862 24.972972 -0.107764 C -0.162124 5.454387 0.799706 0.635616 C 1.145463 -5.119101 22.590121 0.570610 C 9.296651 -2.133101 22.925955 0.588028 C 1.902149 7.695682 5.913836 -0.033574 C 2.654029 6.925486 6.844990 -0.097701 C 3.471702 7.573726 7.754892 -0.018255 C 3.556991 8.964296 7.782179 -0.089395 C 2.797799 9.718837 6.876737 -0.020551 C 2.004499 9.089664 5.939286 -0.091913 C 1.057668 7.007337 4.887442 0.619823 C 4.304010 6.752376 8.701263 0.618001 C 2.881869 11.229866 6.871490 0.627546 C 5.685894 5.977067 13.799914 -0.034955 C 6.512096 6.778998 14.551081 -0.125300 C 6.302491 6.939059 15.939022 -0.016900 C 5.176509 6.310957 16.524634 -0.101588 C 4.339340 5.495448 15.764546 -0.016118 C 4.607437 5.330902 14.382639 -0.105773 C 5.930839 5.801612 12.318831 0.636397 C -4.947633 7.716140 16.765490 0.569762 C 3.203610 4.730140 16.429656 0.586441 C 7.995182 3.560317 7.204701 -0.033611 C 8.747054 4.330512 6.273547 -0.098050 C 9.564743 3.682273 5.363645 -0.019442 C 9.650058 2.291702 5.336358 -0.087257 C 8.890874 1.537162 6.241800 -0.022214 C 8.097557 2.166335 7.179251 -0.088848 C 7.150683 4.248662 8.231095 0.619481 C -1.788958 4.503623 4.417274 0.617736 C 8.974971 0.026132 6.247047 0.627659 C 6.499919 10.306546 0.681377 -0.032342 C 5.673699 11.108478 1.432544 -0.126563 C 5.883293 11.268539 2.820485 -0.017091 C 7.009283 10.640436 3.406097 -0.099820 C 7.846471 9.824928 2.646009 -0.017582 C 7.578384 9.660381 1.264102 -0.107764 C 6.254986 1.472132 25.437368 0.635616 C 4.947399 12.045620 3.646953 0.570610 C -3.203789 9.059620 3.311119 0.588028 C 4.190713 -0.769163 20.323238 -0.033574 C 3.438833 0.001033 19.392084 -0.097701 C 2.621160 -0.647207 18.482182 -0.018255 C 2.535871 -2.037777 18.454895 -0.089395 C 3.295063 -2.792318 19.360337 -0.020551 C 4.088363 -2.163145 20.297788 -0.091913 C 5.035194 -0.080818 21.349632 0.619823 C 1.788852 0.174143 17.535811 0.618001 C 3.210993 -4.303347 19.365584 0.627546 C 0.406968 0.949452 12.437160 -0.034955 C -0.419234 0.147521 11.685993 -0.125300 C -0.209629 -0.012540 10.298052 -0.016900 C 0.916353 0.615562 9.712440 -0.101588 C 1.753522 1.431071 10.472528 -0.016118 C 1.485425 1.595617 11.854435 -0.105773 C 0.162023 1.124907 13.918243 0.636397 C 11.040495 -0.789621 9.471584 0.569762 C 2.889252 2.196379 9.807418 0.586441 C -1.902320 3.366202 19.032373 -0.033611 C -2.654192 2.596007 19.963527 -0.098050 C -3.471881 3.244246 20.873429 -0.019442 C -3.557196 4.634817 20.900716 -0.087257 C -2.798012 5.389357 19.995274 -0.022214 C -2.004695 4.760184 19.057823 -0.088848 C -1.057821 2.677857 18.005979 0.619481 C 7.881820 2.422896 21.819800 0.617736 C -2.882109 6.900387 19.990027 0.627659 O -0.834801 6.348327 1.381644 -0.542000 O 0.710398 4.725533 1.335467 -0.576739 O 2.206866 -5.568714 23.110927 -0.564775 O 0.909060 -5.299754 21.332578 -0.564509 O 9.169921 -2.199409 21.729020 -0.551126 O 8.575232 -1.449844 23.733532 -0.579350 O 0.365499 7.738081 4.112661 -0.530294 O 1.094238 5.754992 4.855958 -0.584461 O 4.028617 5.515165 8.758985 -0.523092 O 5.232576 7.338813 9.365848 -0.608951 O 3.455822 11.782358 7.856167 -0.524532 O 2.299376 11.845107 5.927217 -0.588766 O 5.258181 4.907671 11.736893 -0.542011 O 6.803352 6.530465 11.783070 -0.576342 O -3.886235 8.165754 16.244684 -0.564643 O -5.184047 7.896793 18.023033 -0.563922 O 3.076871 4.796449 17.626591 -0.550530 O 2.482207 4.046884 15.622079 -0.579217 O 6.458523 3.517917 9.005876 -0.529823 O 7.187230 5.501006 8.262579 -0.584630 O -2.064372 5.740834 4.359552 -0.522468 O -0.860377 3.917185 3.752689 -0.609247 O 9.548939 -0.526359 5.262370 -0.523961 O 8.392482 -0.589109 7.191320 -0.589027 O 6.927663 0.578192 24.855430 -0.542000 O 5.382464 2.200986 24.901607 -0.576739 O 3.885996 12.495233 3.126147 -0.564775 O 5.183802 12.226273 4.904496 -0.564509 O -3.077059 9.125928 4.508054 -0.551126 O -2.482370 8.376363 2.503542 -0.579350 O 5.727363 -0.811562 22.124413 -0.530294 O 4.998624 1.171527 21.381116 -0.584461 O 2.064245 1.411354 17.478089 -0.523092 O 0.860286 -0.412294 16.871226 -0.608951 O 2.637040 -4.855839 18.380907 -0.524532 O 3.793486 -4.918588 20.309857 -0.588766 O 0.834681 2.018848 14.500181 -0.542011 O -0.710490 0.396054 14.454004 -0.576342 O 9.979097 -1.239235 9.992390 -0.564643 O 11.276909 -0.970274 8.214041 -0.563922 O 3.015991 2.130070 8.610483 -0.550530 O 3.610655 2.879635 10.614995 -0.579217 O -0.365661 3.408602 17.231198 -0.529823 O -1.094368 1.425513 17.974495 -0.584630 O 8.157234 1.185685 21.877522 -0.522468 O 6.953239 3.009334 22.484385 -0.609247 O -3.456077 7.452878 20.974704 -0.523961 O -2.299620 7.515628 19.045754 -0.589027 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 Zn -1.243044 7.071486 3.178097 0.944584 94.213467 0.17834445E+04 0.56192851E+05 17.225614 14.088774 0.038263 1.884987 0.998457 45.425420 124.248466 0.465765 0.417367 -1.129437 -0.034530 0.045667 -0.021921 0.061305 0.092173 -0.001403 -0.006876 0.006463 0.189010 -0.123816 0.056005 0.067812 20.970973 22.162353 -3.855887 3.430107 19.699791 -2.075776 21.050774 0.000001 2 Zn 1.075974 4.519086 3.269139 1.080016 62.309421 0.12206397E+04 0.34948456E+05 13.167337 11.667307 0.315798 2.008928 0.999175 40.912191 106.342143 0.511541 0.418201 -1.129948 0.091363 -0.170129 0.041777 0.197576 -0.079148 0.018565 -0.021102 -0.081401 -0.166545 -0.065397 -0.055703 0.121100 14.727588 13.550313 0.859443 1.260091 11.024169 1.808735 19.608282 0.000001 3 Zn 3.162991 -6.315410 21.524633 1.005220 75.334230 0.14231145E+04 0.42380212E+05 15.002861 12.607636 0.296701 1.981894 0.999378 43.052342 114.488477 0.491048 0.418850 -1.128419 0.086361 -0.000892 0.040442 0.095366 0.009796 0.081596 -0.037378 0.185868 -0.237216 -0.127060 -0.033264 0.160323 18.592354 12.797616 -3.204954 -4.123908 26.950871 4.659428 16.028575 -0.000007 4 Zn 4.849962 4.184512 9.940440 0.945312 94.275232 0.17847887E+04 0.56251091E+05 17.240233 14.099797 0.030652 1.882820 0.998497 45.431264 124.320201 0.465256 0.417705 -1.129102 -0.034732 -0.045807 0.022349 0.061677 -0.092153 0.001497 -0.007231 0.005597 0.185991 -0.123287 0.055519 0.067768 20.990253 22.185234 3.862865 -3.436151 19.718659 -2.079210 21.066864 0.000001 5 Zn 7.168935 6.736913 9.849398 1.079593 62.333208 0.12212666E+04 0.34970854E+05 13.170421 11.670082 0.313766 2.008261 0.999167 40.921589 106.372972 0.511495 0.418185 -1.129960 0.091623 0.170112 -0.042521 0.197840 0.079130 -0.018302 -0.020943 -0.081847 -0.166778 -0.065312 -0.055823 0.121134 14.731125 13.554085 -0.859596 -1.260337 11.027111 1.809190 19.612178 0.000001 6 Zn -2.930133 8.912449 17.830978 1.005430 75.284088 0.14219974E+04 0.42338118E+05 14.995638 12.602133 0.298012 1.982460 0.999368 43.041162 114.442295 0.491194 0.418813 -1.128457 0.086137 0.001003 -0.040184 0.095054 -0.009605 -0.081786 -0.037685 0.185421 -0.238080 -0.127469 -0.032877 0.160346 18.582664 12.792056 3.203056 4.121851 26.935535 4.655725 16.020402 -0.000007 7 Zn 7.335906 -0.144967 23.058977 0.944584 94.213468 0.17834445E+04 0.56192852E+05 17.225614 14.088774 0.038263 1.884987 0.998457 45.425421 124.248467 0.465765 0.417367 -1.129437 0.034530 -0.045667 0.021921 0.061305 0.092173 -0.001403 -0.006876 0.006463 0.189010 -0.123816 0.056005 0.067812 20.970972 22.162353 -3.855887 3.430107 19.699790 -2.075775 21.050774 0.000001 8 Zn 5.016888 2.407433 22.967935 1.080016 62.309432 0.12206400E+04 0.34948466E+05 13.167339 11.667308 0.315797 2.008927 0.999175 40.912193 106.342153 0.511541 0.418201 -1.129948 -0.091363 0.170129 -0.041777 0.197576 -0.079148 0.018565 -0.021102 -0.081401 -0.166544 -0.065397 -0.055703 0.121100 14.727590 13.550315 0.859443 1.260091 11.024170 1.808736 19.608285 0.000001 9 Zn 2.929871 13.241929 4.712441 1.005220 75.334245 0.14231148E+04 0.42380225E+05 15.002864 12.607638 0.296701 1.981894 0.999378 43.052344 114.488489 0.491048 0.418850 -1.128419 -0.086361 0.000892 -0.040442 0.095366 0.009796 0.081596 -0.037378 0.185868 -0.237216 -0.127060 -0.033264 0.160323 18.592357 12.797618 -3.204955 -4.123909 26.950876 4.659429 16.028578 -0.000007 10 Zn 1.242900 2.742007 16.296634 0.945312 94.275231 0.17847887E+04 0.56251092E+05 17.240233 14.099797 0.030652 1.882820 0.998497 45.431264 124.320201 0.465256 0.417705 -1.129102 0.034732 0.045807 -0.022349 0.061677 -0.092153 0.001497 -0.007231 0.005597 0.185991 -0.123287 0.055519 0.067768 20.990252 22.185233 3.862865 -3.436151 19.718659 -2.079210 21.066864 0.000001 11 Zn -1.076073 0.189606 16.387676 1.079593 62.333212 0.12212666E+04 0.34970857E+05 13.170422 11.670082 0.313766 2.008261 0.999167 40.921590 106.372976 0.511495 0.418185 -1.129960 -0.091623 -0.170112 0.042521 0.197840 0.079130 -0.018302 -0.020943 -0.081847 -0.166778 -0.065312 -0.055822 0.121134 14.731125 13.554085 -0.859596 -1.260337 11.027111 1.809190 19.612180 0.000001 12 Zn 9.022995 -1.985930 8.406096 1.005430 75.284102 0.14219977E+04 0.42338130E+05 14.995640 12.602135 0.298012 1.982460 0.999368 43.041164 114.442306 0.491194 0.418813 -1.128457 -0.086137 -0.001003 0.040184 0.095054 -0.009605 -0.081786 -0.037685 0.185421 -0.238080 -0.127469 -0.032877 0.160346 18.582668 12.792058 3.203056 4.121852 26.935540 4.655726 16.020405 -0.000007 13 H 1.124735 -4.625250 25.216452 0.124137 1.242669 0.94385062E+01 0.95713608E+02 1.848759 1.751080 -1.258234 2.291540 0.995376 3.492076 9.650786 0.495787 1.218261 -0.724133 0.029197 -0.019990 0.017476 0.039465 -0.007826 0.007599 -0.002949 0.003806 -0.004490 -0.008782 -0.004278 0.013060 1.882980 1.998726 -0.391797 0.193573 1.698609 -0.065921 1.951605 0.000000 14 H -1.100426 -3.845758 21.928946 0.132556 1.272420 0.97873989E+01 0.10041129E+03 1.898267 1.799782 -1.343667 2.257851 0.994396 3.528730 9.890666 0.481046 1.241092 -0.718950 -0.010685 -0.007598 -0.040144 0.042231 0.005529 0.004260 0.004450 -0.000539 0.032250 -0.010911 -0.002668 0.013578 1.932110 1.726835 -0.148989 0.108974 1.633850 0.191003 2.435644 -0.000002 15 H -2.035117 -2.190456 25.489317 0.134593 1.087374 0.78439146E+01 0.76356719E+02 1.721396 1.618653 -1.161237 2.342831 0.997051 3.393131 9.350482 0.502326 1.252581 -0.715263 -0.025413 0.025530 0.023524 0.043022 -0.005872 -0.009924 0.006750 -0.001634 -0.001950 -0.010552 -0.004523 0.015075 1.774594 1.778324 -0.399438 -0.181349 1.661983 0.254783 1.883475 0.000001 16 H 2.595545 5.995813 6.842629 0.136825 1.080798 0.79608409E+01 0.77551976E+02 1.697125 1.617807 -1.152774 2.349739 0.997031 3.342051 9.124357 0.509972 1.232895 -0.720232 -0.004491 -0.043482 0.001996 0.043759 0.002819 -0.002308 0.000618 -0.016908 -0.033088 -0.011711 -0.002717 0.014428 1.725973 1.483403 0.051821 0.174596 2.178007 -0.071621 1.516509 0.000001 17 H 4.113886 9.388923 8.395864 0.135244 1.123422 0.82811198E+01 0.81046666E+02 1.709640 1.626014 -1.127376 2.360258 0.997080 3.295729 8.866060 0.522720 1.197266 -0.729335 0.026536 0.020372 0.027029 0.043009 0.010543 0.006738 0.005614 0.001326 0.013760 -0.012877 -0.002502 0.015379 1.740251 1.651029 0.156866 0.369277 1.817065 0.164777 1.752658 -0.000001 18 H 1.532898 9.597291 5.318255 0.138081 1.061407 0.77839883E+01 0.75417342E+02 1.681072 1.603176 -1.138125 2.358838 0.997185 3.299662 8.989157 0.510559 1.238202 -0.719336 -0.021711 0.022896 -0.028281 0.042372 -0.008532 0.005688 -0.007604 0.002238 0.010684 -0.010794 -0.003896 0.014689 1.712417 1.626555 -0.089393 0.342412 1.797772 -0.204582 1.712923 -0.000001 19 H 7.217663 7.222290 14.139159 0.123781 1.242941 0.94404240E+01 0.95735006E+02 1.848804 1.751087 -1.206430 2.315252 0.995590 3.492531 9.651183 0.495874 1.218022 -0.724191 0.029123 0.020417 -0.017714 0.039734 0.007774 -0.007576 -0.002861 0.003906 -0.004036 -0.008781 -0.004174 0.012955 1.883009 1.998910 0.391953 -0.193652 1.698675 -0.066001 1.951440 0.000000 20 H 4.992496 6.442797 17.426665 0.132600 1.268876 0.97532911E+01 0.99962830E+02 1.893705 1.795832 -1.331326 2.263198 0.994611 3.524885 9.871392 0.481956 1.239971 -0.719194 -0.010556 0.007554 0.040155 0.042201 -0.005521 -0.004517 0.004522 -0.000433 0.032364 -0.010920 -0.002861 0.013780 1.927359 1.723102 0.148459 -0.108431 1.630457 0.190186 2.428517 -0.000002 21 H 4.057855 4.787495 13.866294 0.134065 1.089614 0.78626568E+01 0.76581468E+02 1.723424 1.620309 -1.166417 2.340401 0.996896 3.396118 9.359951 0.502220 1.252153 -0.715355 -0.025570 -0.025730 -0.023760 0.043363 0.005744 0.009880 0.006804 -0.001412 -0.002104 -0.010500 -0.004501 0.015001 1.776767 1.780601 0.400513 0.182045 1.664042 0.255548 1.885658 0.000001 22 H 8.688553 5.260186 6.275908 0.137314 1.082084 0.79752004E+01 0.77754019E+02 1.701225 1.621455 -1.170571 2.342657 0.996723 3.344162 9.144196 0.508189 1.236231 -0.719495 -0.004247 0.043124 -0.001989 0.043379 -0.002874 0.002314 0.000619 -0.016824 -0.033430 -0.011814 -0.002649 0.014463 1.730256 1.486692 -0.052038 -0.175334 2.184134 -0.071948 1.519942 0.000001 23 H 10.206963 1.867075 4.722673 0.134279 1.127042 0.83136686E+01 0.81446190E+02 1.713616 1.629457 -1.134421 2.356970 0.996928 3.300099 8.882638 0.522040 1.197634 -0.729268 0.026823 -0.020577 -0.027290 0.043447 -0.010440 -0.006587 0.005505 0.001375 0.013844 -0.012786 -0.002354 0.015140 1.744406 1.654890 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-0.017534 -0.001283 0.056815 -0.017611 -0.007818 -0.009357 0.040876 -0.139265 -0.049478 -0.000887 0.050365 7.800459 9.477075 -3.214994 -0.827790 6.835475 1.073284 7.088828 -0.000003 136 O 5.183802 12.226273 4.904496 -0.564509 29.652498 0.46802872E+03 0.10844767E+05 7.504683 6.599897 0.834120 2.307035 0.998714 27.560579 70.631727 0.757400 0.349006 -1.149504 0.031239 -0.002074 0.003720 0.031528 0.059218 0.004891 0.002000 -0.072166 0.213395 -0.104973 0.033328 0.071645 8.427209 6.396242 -1.080739 -1.490361 6.680529 2.588136 12.204857 -0.000005 137 O -3.077059 9.125928 4.508054 -0.551126 26.293845 0.39601225E+03 0.88235999E+04 6.817098 6.022119 0.713428 2.259606 0.999438 27.224048 69.000364 0.800475 0.343417 -1.151153 -0.010052 0.008417 -0.024538 0.027821 0.082137 -0.010395 -0.001065 -0.053479 0.047416 -0.094832 0.015585 0.079247 7.209856 6.113021 -0.958142 1.389055 5.404473 -0.309844 10.112074 -0.000007 138 O -2.482370 8.376363 2.503542 -0.579350 36.044032 0.46655586E+03 0.10802875E+05 8.579213 6.538001 0.589781 2.238850 0.998615 27.193201 69.680994 0.769933 0.343572 -1.153942 -0.021165 0.023928 0.018662 0.036997 -0.033058 -0.034382 0.031349 -0.005874 -0.083720 -0.050470 -0.018811 0.069281 10.498075 12.817551 -6.913204 -0.959204 11.214484 0.922602 7.462188 0.000002 139 O 5.727363 -0.811562 22.124413 -0.530294 31.589554 0.45242596E+03 0.10410180E+05 7.891043 6.494514 0.423358 2.195486 0.997818 26.741682 68.625592 0.761410 0.349605 -1.147308 -0.010195 -0.021294 -0.011750 0.026371 -0.019771 -0.005754 -0.062568 0.079676 0.051844 -0.089564 0.033226 0.056338 9.323194 11.610897 -0.236595 5.674638 6.543921 -0.672365 9.814765 0.000001 140 O 4.998624 1.171527 21.381116 -0.584461 32.736251 0.49535921E+03 0.11641225E+05 8.003121 6.770785 0.493628 2.195766 0.999000 27.635013 71.307379 0.750998 0.347048 -1.151205 0.037956 -0.033018 -0.064393 0.081715 0.010143 -0.060828 0.007226 -0.067479 -0.047551 -0.083088 0.039491 0.043597 8.890875 6.792915 2.144192 1.871989 12.250395 2.770239 7.629314 0.000001 141 O 2.064245 1.411354 17.478089 -0.523092 32.022558 0.46532604E+03 0.10775486E+05 7.955854 6.599369 0.387778 2.190625 0.997040 26.573964 68.267101 0.753612 0.350977 -1.146934 0.007474 -0.011521 0.010496 0.017285 0.003273 -0.060823 0.001536 -0.069343 0.004233 -0.080636 0.034034 0.046602 9.185640 6.305676 -1.004431 1.243577 13.905862 -4.040206 7.345383 0.000002 142 O 0.860286 -0.412294 16.871226 -0.608951 31.787363 0.48922701E+03 0.11445319E+05 7.792159 6.687735 0.587439 2.218595 0.999152 27.895720 71.489822 0.763677 0.342830 -1.156348 0.056416 -0.000453 -0.002617 0.056479 0.021082 -0.008956 0.055064 0.119327 0.083996 -0.101339 0.049211 0.052128 8.643807 10.720058 -0.346102 4.274384 6.627653 -0.266761 8.583710 0.000000 143 O 2.637040 -4.855839 18.380907 -0.524532 32.418849 0.44007459E+03 0.10040835E+05 8.029416 6.373644 0.465412 2.212348 0.997747 26.475010 67.319039 0.775500 0.346163 -1.151904 -0.056186 0.022405 0.032346 0.068594 0.006882 -0.006324 0.055150 0.071223 0.011906 -0.076528 0.034199 0.042329 10.026401 5.897403 2.242781 1.976985 15.021656 5.048897 9.160144 -0.000003 144 O 3.793486 -4.918588 20.309857 -0.588766 31.101013 0.46846454E+03 0.10867675E+05 7.708928 6.557946 0.460497 2.184917 0.998904 27.589596 70.966897 0.766930 0.344263 -1.152352 0.010210 0.037830 -0.014940 0.041935 -0.020653 -0.002304 -0.060509 0.104953 0.046360 -0.096351 0.040211 0.056140 8.576828 5.801320 -0.116961 0.746714 11.432274 -3.544196 8.496889 -0.000004 145 O 0.834681 2.018848 14.500181 -0.542011 35.954603 0.47874377E+03 0.11160564E+05 8.589916 6.682654 0.394316 2.184914 0.997673 26.866032 69.153283 0.751099 0.349805 -1.148377 0.014351 0.008064 -0.035615 0.039235 -0.015567 0.053635 0.026377 -0.028881 -0.188791 -0.096410 0.043482 0.052928 10.310000 7.291335 2.822430 3.139542 8.754729 4.805353 14.883934 0.000003 146 O -0.710490 0.396054 14.454004 -0.576342 31.048958 0.44478493E+03 0.10162578E+05 7.661537 6.340506 0.582689 2.226436 0.999289 27.178683 68.873613 0.790903 0.338945 -1.159444 0.036671 0.009546 -0.046942 0.060328 -0.007452 -0.008765 -0.050606 0.004686 -0.042582 -0.058162 0.011397 0.046765 8.754371 7.395816 1.900132 -2.769189 6.102672 -1.799144 12.764627 0.000002 147 O 9.979097 -1.239235 9.992390 -0.564643 27.409664 0.41178960E+03 0.92398420E+04 7.029495 6.084759 0.702668 2.267566 0.999264 26.977832 68.005743 0.809607 0.337165 -1.159624 0.053667 0.017882 0.001254 0.056581 0.017766 0.008047 -0.009608 0.040051 -0.138337 -0.049354 -0.000654 0.050008 7.801432 9.478158 3.215340 0.827711 6.836149 1.073343 7.089991 -0.000003 148 O 11.276909 -0.970274 8.214041 -0.563922 29.685957 0.46867990E+03 0.10864179E+05 7.512739 6.606473 0.832416 2.306516 0.998715 27.565721 70.670594 0.756643 0.349216 -1.149273 0.031254 0.002311 -0.002627 0.031449 -0.059125 -0.005257 0.002133 -0.072049 0.216323 -0.105360 0.032684 0.072676 8.437111 6.403691 1.082892 1.493412 6.688165 2.592313 12.219478 -0.000005 149 O 3.015991 2.130070 8.610483 -0.550530 26.261785 0.39540805E+03 0.88064964E+04 6.810146 6.016306 0.714802 2.260129 0.999440 27.213995 68.953496 0.801130 0.343278 -1.151306 -0.009434 -0.008214 0.025105 0.028049 -0.081586 0.011123 -0.001081 -0.053388 0.047366 -0.094375 0.015551 0.078823 7.202172 6.106378 0.956431 -1.386920 5.398872 -0.308946 10.101265 -0.000007 150 O 3.610655 2.879635 10.614995 -0.579217 36.072998 0.46695579E+03 0.10814943E+05 8.585315 6.541960 0.594377 2.240006 0.998627 27.198775 69.714672 0.769460 0.343693 -1.153788 -0.022037 -0.024435 -0.018994 0.037993 0.033072 0.035196 0.031752 -0.005716 -0.083324 -0.051088 -0.018840 0.069928 10.506490 12.828700 6.920190 0.959227 11.223878 0.922691 7.466892 0.000002 151 O -0.365661 3.408602 17.231198 -0.529823 31.592950 0.45246749E+03 0.10411667E+05 7.892905 6.495806 0.421328 2.194941 0.997844 26.737040 68.621721 0.761138 0.349712 -1.147188 -0.010355 0.020974 0.012273 0.026415 0.019647 0.005614 -0.062982 0.080838 0.051945 -0.090268 0.033665 0.056604 9.325779 11.614647 0.237041 -5.676809 6.545134 -0.672862 9.817556 0.000001 152 O -1.094368 1.425513 17.974495 -0.584630 32.727191 0.49519031E+03 0.11636079E+05 8.001085 6.769205 0.498308 2.197255 0.998970 27.631054 71.289854 0.751168 0.347004 -1.151259 0.038228 0.032905 0.064142 0.081599 -0.009997 0.061259 0.006709 -0.067757 -0.048101 -0.083532 0.039535 0.043997 8.888481 6.791211 -2.143359 -1.871490 12.246904 2.769156 7.627328 0.000001 153 O 8.157234 1.185685 21.877522 -0.522468 32.024857 0.46535978E+03 0.10776655E+05 7.956987 6.600288 0.390385 2.191421 0.997095 26.572807 68.269332 0.753430 0.351049 -1.146854 0.007573 0.011845 -0.009426 0.016926 -0.002833 0.060473 0.001957 -0.069820 0.004302 -0.080448 0.034295 0.046153 9.187073 6.306830 1.004923 -1.244254 13.907428 -4.041317 7.346961 0.000002 154 O 6.953239 3.009334 22.484385 -0.609247 31.788744 0.48925869E+03 0.11446126E+05 7.791785 6.687488 0.579655 2.216240 0.999190 27.899038 71.496084 0.763778 0.342783 -1.156400 0.056496 0.000618 0.002797 0.056568 -0.021094 0.009126 0.055061 0.119357 0.082992 -0.101285 0.049430 0.051855 8.643303 10.719635 0.345914 -4.274193 6.627117 -0.266569 8.583158 0.000000 155 O -3.456077 7.452878 20.974704 -0.523961 32.426412 0.44018165E+03 0.10044076E+05 8.031612 6.375116 0.464831 2.212077 0.997810 26.473911 67.323016 0.775269 0.346239 -1.151819 -0.055577 -0.022556 -0.032702 0.068315 -0.007299 0.006175 0.055526 0.071819 0.013015 -0.077125 0.034447 0.042678 10.029655 5.898843 -2.243847 -1.977568 15.027353 5.051076 9.162769 -0.000003 156 O -2.299620 7.515628 19.045754 -0.589027 31.105221 0.46855126E+03 0.10870158E+05 7.709720 6.558613 0.454178 2.183133 0.998892 27.591117 70.971670 0.766883 0.344269 -1.152350 0.010335 -0.038193 0.014890 0.042275 0.020918 0.002028 -0.060182 0.104655 0.044859 -0.095917 0.039630 0.056287 8.577777 5.801821 0.116987 -0.746677 11.433561 -3.544804 8.497949 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000047 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= 665840 The rms potential error without charges in kcal/mol is= 7.98748 The rms potential error with partial charges in kcal/mol is= 1.06905 The RRMSE value at monopole order= 0.13384 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07301 The RRMSE value at monopole order with cloud penetration is= 0.13434 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29992 The RRMSE value at dipole order= 0.03755 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28915 The RRMSE value at dipole order with cloud penetration= 0.03620 ****************************************************** 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.