76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.560300 0.000000 0.000000 }, { 0.000000 15.984600 0.000000 }, { 0.000000 0.000000 13.444100 }] O 4.402158 14.732526 4.422302 -0.602967 O 2.126521 9.274105 8.863695 -0.602834 O 1.115317 6.735431 11.148385 -0.605334 O 5.410804 1.292195 2.143527 -0.602468 O 2.113663 1.314094 4.459542 -0.603270 O 4.381362 6.767880 8.899053 -0.606083 O 5.392632 9.311189 11.176753 -0.603265 O 1.103049 14.760979 2.175928 -0.604686 O 4.381165 1.313934 4.451207 -0.603071 O 2.117665 6.777630 8.876198 -0.603737 O 1.105870 9.317743 11.156990 -0.602900 O 5.393223 14.768172 2.159526 -0.603349 O 2.132294 14.734444 4.429562 -0.601432 O 4.397763 9.283216 8.864636 -0.599793 O 5.409295 6.751256 11.157527 -0.602419 O 1.118006 1.290117 2.147695 -0.601525 O -0.033720 0.074648 4.031482 -1.059079 O 3.241051 8.054960 10.751381 -1.058854 O 3.248989 0.076566 2.598341 -1.061574 O 6.520479 8.051603 9.317434 -1.064293 C 2.062755 12.480776 6.121502 -0.091025 C 2.060721 11.379117 6.985958 -0.092721 C 5.339363 4.492632 12.853770 -0.091766 C 5.342249 3.390494 0.271302 -0.093452 C 4.458577 3.529879 6.196655 -0.088825 C 4.458773 4.634735 7.057480 -0.096337 C 1.178033 11.531290 12.909025 -0.088779 C 1.179542 12.632949 0.328977 -0.096149 C 2.042090 3.533236 6.193294 -0.089289 C 2.040844 4.637932 7.054791 -0.092361 C 5.321059 11.532729 12.906739 -0.090578 C 5.321584 12.634388 0.327095 -0.092056 C 4.480226 12.480616 6.124594 -0.093818 C 4.476880 11.376719 6.990125 -0.091968 C 1.197714 4.495669 12.852022 -0.094312 C 1.198764 3.391293 0.270630 -0.091340 C 3.265521 10.833403 7.458249 -0.032920 C 3.271490 13.064054 5.701912 -0.035269 C 3.261191 9.726469 8.452306 0.636986 C 3.268669 14.251390 4.801291 0.640195 C -0.010103 2.846857 0.741039 -0.033763 C -0.014564 5.077188 12.432431 -0.034379 C -0.013973 1.738165 1.733482 0.641017 C -0.018959 6.263725 11.530870 0.642666 C 3.250825 5.190839 7.511353 -0.033404 C 3.250760 2.956032 5.762276 -0.038165 C 3.252006 6.316634 8.482017 0.642690 C 3.248529 1.785800 4.840952 0.644193 C -0.028865 13.185537 0.787152 -0.032792 C -0.029718 10.958722 12.471957 -0.038540 C -0.030899 14.309254 1.763059 0.640887 C -0.028472 9.787051 11.549557 0.642233 H 1.118203 12.883428 5.785668 0.111767 H 1.116169 10.962718 7.298533 0.109574 H 4.395204 4.895284 12.518608 0.113126 H 4.399796 2.972336 0.583205 0.110845 H 5.404834 3.128666 5.864720 0.110708 H 5.404047 5.055449 7.372744 0.112879 H 2.123372 11.133753 12.572385 0.111398 H 2.124488 13.050467 0.649350 0.112875 H 1.095701 3.133621 5.860014 0.110093 H 1.094914 5.062323 7.365216 0.111339 H 4.374342 11.135991 12.570099 0.111670 H 4.376770 13.054303 0.643972 0.111631 H 5.428583 12.883428 5.788626 0.112526 H 5.423597 10.960161 7.306196 0.110435 H 2.144496 4.900079 12.515516 0.112614 H 2.145284 2.974095 0.584415 0.110393 H 6.512803 8.052562 8.453919 0.447412 H 3.234031 8.060075 11.612207 0.445486 H 3.250760 0.091592 1.736306 0.445520 H -0.033851 0.086637 4.893921 0.447062 Al 4.886899 0.050032 3.306845 1.735819 Al 1.600844 8.035458 10.030643 1.740096 Al 1.604715 0.048913 3.313298 1.734463 Al 4.886243 8.038975 10.036693 1.736346 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 O 4.402158 14.732526 4.422302 -0.602967 43.196796 0.55634735E+03 0.13461616E+05 9.834569 7.233229 0.200334 2.121416 0.998345 27.359846 71.670652 0.717803 0.352655 -1.146426 -0.031821 -0.046498 0.019020 0.059468 0.027770 -0.013283 0.071824 0.052893 0.018938 -0.093442 0.029775 0.063667 12.610634 14.933139 5.585416 -4.951176 12.601114 -5.389741 10.297649 -0.000004 2 O 2.126521 9.274105 8.863695 -0.602834 43.862123 0.56435739E+03 0.13705442E+05 9.944922 7.291326 0.170381 2.111227 0.998240 27.403754 71.936273 0.713965 0.353256 -1.145844 0.036742 0.044042 -0.022856 0.061742 0.025721 -0.014812 0.074298 0.043147 -0.015386 -0.093830 0.030084 0.063746 12.793464 15.385151 5.464062 -5.306097 12.204223 -5.407695 10.791020 -0.000004 3 O 1.115317 6.735431 11.148385 -0.605334 43.143900 0.55580808E+03 0.13444707E+05 9.822874 7.226559 0.207553 2.123483 0.998313 27.368686 71.673051 0.718638 0.352346 -1.146729 -0.031330 -0.048368 0.021013 0.061340 0.026817 -0.013064 0.072692 0.055518 0.016205 -0.094529 0.030997 0.063532 12.590123 14.960012 5.548544 -4.948968 12.506999 -5.389263 10.303357 -0.000004 4 O 5.410804 1.292195 2.143527 -0.602468 43.702343 0.56202293E+03 0.13634827E+05 9.920785 7.276257 0.164031 2.109874 0.998274 27.370426 71.815801 0.714689 0.353259 -1.145824 0.035113 0.043292 -0.021646 0.059797 0.026177 -0.014694 0.073025 0.044424 -0.013079 -0.092969 0.030390 0.062579 12.756243 15.393597 5.448011 -5.265000 12.142763 -5.390415 10.732368 -0.000004 5 O 2.113663 1.314094 4.459542 -0.603270 43.329798 0.55439741E+03 0.13403628E+05 9.861174 7.221279 0.192226 2.118856 0.998460 27.339373 71.604979 0.718235 0.352727 -1.146285 0.034136 0.043600 0.018959 0.058529 0.026491 0.011404 -0.073047 0.050095 0.002826 -0.093044 0.029121 0.063923 12.686042 15.164130 5.600087 5.039169 12.423360 5.472077 10.470637 -0.000004 6 O 4.381362 6.767880 8.899053 -0.606083 43.936232 0.56577911E+03 0.13750699E+05 9.954417 7.302559 0.169485 2.110829 0.998373 27.430175 72.069436 0.713007 0.353455 -1.145509 -0.032787 -0.044512 -0.019392 0.058586 0.025683 0.014762 -0.073122 0.046491 -0.000804 -0.092993 0.029792 0.063201 12.794442 15.356717 5.489621 5.286125 12.342964 5.370632 10.683645 -0.000004 7 O 5.392632 9.311189 11.176753 -0.603265 43.200142 0.55507961E+03 0.13422748E+05 9.839797 7.224415 0.193391 2.119131 0.998377 27.345726 71.602487 0.718354 0.352599 -1.146517 0.033713 0.045126 0.019879 0.059734 0.026452 0.011550 -0.072785 0.050355 0.001492 -0.092926 0.029480 0.063445 12.637069 15.044053 5.581516 4.962332 12.471096 5.449516 10.396058 -0.000004 8 O 1.103049 14.760979 2.175928 -0.604686 43.792874 0.56611038E+03 0.13759557E+05 9.930894 7.304045 0.172073 2.111413 0.998396 27.428750 72.047166 0.713092 0.353392 -1.145661 -0.032501 -0.045563 -0.020343 0.059549 0.025689 0.015616 -0.072600 0.047279 -0.002455 -0.093012 0.030840 0.062172 12.741803 15.240832 5.435340 5.240033 12.325236 5.351052 10.659342 -0.000004 9 O 4.381165 1.313934 4.451207 -0.603071 43.381951 0.55445898E+03 0.13404714E+05 9.867532 7.220630 0.187185 2.117748 0.998375 27.323234 71.548118 0.718465 0.352624 -1.146435 -0.034751 0.043534 0.020620 0.059397 -0.027056 -0.012221 -0.072077 0.049761 0.003104 -0.092489 0.029493 0.062996 12.697999 15.160790 -5.613702 -5.058511 12.448370 5.494558 10.484836 -0.000004 10 O 2.117665 6.777630 8.876198 -0.603737 43.644820 0.56422840E+03 0.13702321E+05 9.910316 7.291025 0.169050 2.110562 0.998344 27.415278 71.980173 0.713861 0.353308 -1.145736 0.036241 -0.043602 -0.023661 0.061436 -0.024967 -0.016880 -0.074588 0.045819 -0.004065 -0.094681 0.030773 0.063908 12.717665 15.246951 -5.459930 -5.155868 12.338487 5.315591 10.567556 -0.000004 11 O 1.105870 9.317743 11.156990 -0.602900 43.375693 0.55493847E+03 0.13417415E+05 9.861246 7.220240 0.192227 2.119253 0.998366 27.324558 71.523355 0.719105 0.352281 -1.146867 -0.033420 0.047938 0.021717 0.062342 -0.026925 -0.013640 -0.072675 0.055093 0.007328 -0.094707 0.032224 0.062482 12.683935 15.125061 -5.601215 -5.071676 12.445078 5.488233 10.481667 -0.000004 12 O 5.393223 14.768172 2.159526 -0.603349 43.663699 0.56499902E+03 0.13725782E+05 9.913153 7.297008 0.177576 2.113235 0.998390 27.423472 72.015245 0.713417 0.353405 -1.145651 0.032587 -0.045589 -0.022128 0.060249 -0.025469 -0.017013 -0.073439 0.045246 -0.001542 -0.093625 0.030406 0.063219 12.716866 15.222419 -5.446543 -5.186036 12.318706 5.323411 10.609473 -0.000004 13 O 2.132294 14.734444 4.429562 -0.601432 43.214156 0.55757482E+03 0.13498662E+05 9.844130 7.246302 0.188191 2.117203 0.998396 27.370314 71.716025 0.716403 0.353151 -1.146031 0.037619 -0.046571 0.018303 0.062602 -0.028985 0.013976 0.070438 0.050090 0.011701 -0.092206 0.030005 0.062201 12.616290 15.002705 -5.594350 4.942403 12.582278 -5.353999 10.263887 -0.000004 14 O 4.397763 9.283216 8.864636 -0.599793 43.436023 0.55910476E+03 0.13545025E+05 9.875623 7.254242 0.177810 2.115570 0.998283 27.302921 71.564919 0.716304 0.352957 -1.146184 -0.034938 0.046253 -0.024349 0.062872 -0.029062 0.015148 0.072939 0.049627 -0.023537 -0.095688 0.034103 0.061585 12.686467 15.258645 -5.386418 5.230789 12.090024 -5.375176 10.710733 -0.000004 15 O 5.409295 6.751256 11.157527 -0.602419 43.204691 0.55556945E+03 0.13439073E+05 9.840886 7.231000 0.183104 2.115614 0.998404 27.357227 71.670958 0.717440 0.352931 -1.146118 0.035765 -0.045854 0.018353 0.060980 -0.028871 0.013670 0.070751 0.047458 0.011670 -0.091683 0.028631 0.063052 12.622509 15.008537 -5.619213 4.958409 12.568674 -5.374200 10.290318 -0.000004 16 O 1.118006 1.290117 2.147695 -0.601525 43.536554 0.55829670E+03 0.13523031E+05 9.892230 7.249957 0.163214 2.110814 0.998296 27.306680 71.611109 0.716242 0.353051 -1.145899 -0.032570 0.045506 -0.022882 0.060458 -0.028579 0.015300 0.073559 0.046730 -0.019799 -0.095321 0.032632 0.062689 12.722090 15.308604 -5.430158 5.258294 12.120072 -5.401143 10.737594 -0.000004 17 O -0.033720 0.074648 4.031482 -1.059079 56.682359 0.87511152E+03 0.23840294E+05 11.926391 9.033422 -0.456451 1.839344 0.996740 33.772205 95.522638 0.642962 0.349681 -1.142741 -0.002942 0.003804 0.002919 0.005626 0.000768 -0.000690 -0.000273 -0.116836 0.222720 -0.095546 0.021301 0.074244 15.712753 27.112129 0.086053 -0.077442 9.165993 0.103506 10.860138 -0.000003 18 O 3.241051 8.054960 10.751381 -1.058854 56.696450 0.87591270E+03 0.23869577E+05 11.937730 9.043354 -0.461935 1.837466 0.996592 33.788453 95.609648 0.641937 0.350130 -1.142279 0.000701 0.003275 0.002867 0.004409 0.001276 -0.000388 -0.000397 -0.120356 0.228427 -0.098263 0.022117 0.076146 15.727560 27.138648 0.036131 -0.095614 9.180209 0.078363 10.863824 -0.000003 19 O 3.248989 0.076566 2.598341 -1.061574 57.924727 0.88849467E+03 0.24303381E+05 12.117115 9.109812 -0.470451 1.833370 0.996680 33.906164 96.180184 0.639291 0.350264 -1.141961 -0.002901 0.003094 -0.000298 0.004252 -0.001018 0.000317 0.000576 -0.121870 0.218646 -0.097385 0.024496 0.072890 16.092438 27.996898 -0.090638 0.069347 9.366002 -0.095173 10.914415 -0.000003 20 O 6.520479 8.051603 9.317434 -1.064293 58.030488 0.89038722E+03 0.24366940E+05 12.123166 9.112639 -0.470847 1.833078 0.996643 33.936011 96.273084 0.639946 0.349736 -1.142446 0.000002 0.003024 -0.001843 0.003542 0.000176 0.001196 0.000588 -0.123476 0.212473 -0.097159 0.026318 0.070841 16.100812 28.012167 -0.047563 0.111421 9.368752 -0.057923 10.921519 -0.000003 21 C 2.062755 12.480776 6.121502 -0.091025 40.305455 0.48243869E+03 0.11610859E+05 10.174409 7.294733 0.078032 1.987077 0.999579 29.846478 86.079675 0.615285 0.413626 -1.068771 0.036845 -0.011591 0.005298 0.038986 -0.016673 0.012105 0.016749 0.019386 0.014582 -0.032925 0.014539 0.018386 12.595792 11.919478 0.855460 -0.550580 14.264706 -7.853547 11.603191 -0.000006 22 C 2.060721 11.379117 6.985958 -0.092721 40.317990 0.48198486E+03 0.11598126E+05 10.174329 7.290046 0.078178 1.986328 0.999535 29.882136 86.198085 0.615592 0.413484 -1.068778 0.032600 0.010491 -0.005629 0.034706 0.019661 -0.016152 0.017714 0.022758 0.011772 -0.037921 0.014093 0.023829 12.597877 11.923829 -0.704492 0.758098 14.129722 -7.876116 11.740080 -0.000006 23 C 5.339363 4.492632 12.853770 -0.091766 40.206764 0.48086011E+03 0.11562966E+05 10.154624 7.280589 0.088009 1.990362 0.999587 29.820049 85.956398 0.616183 0.413376 -1.068971 0.037793 -0.011028 0.005561 0.039760 -0.015693 0.012823 0.016747 0.018149 0.017447 -0.032498 0.013649 0.018849 12.566114 11.890785 0.834161 -0.540963 14.234486 -7.833108 11.573072 -0.000006 24 C 5.342249 3.390494 0.271302 -0.093452 40.245766 0.48103200E+03 0.11568820E+05 10.159904 7.280865 0.085536 1.988708 0.999566 29.862775 86.102664 0.616265 0.413260 -1.068983 0.034574 0.011896 -0.006172 0.037081 0.019231 -0.015310 0.017823 0.021141 0.016521 -0.037291 0.014987 0.022304 12.578894 11.899063 -0.710248 0.762856 14.124200 -7.865488 11.713418 -0.000006 25 C 4.458577 3.529879 6.196655 -0.088825 40.151520 0.47995731E+03 0.11534777E+05 10.143874 7.272719 0.078926 1.987847 0.999576 29.782083 85.797107 0.616705 0.413259 -1.069145 -0.034655 0.010160 0.006199 0.036642 -0.014620 -0.014549 -0.015801 0.020888 0.011803 -0.032071 0.011102 0.020970 12.555090 11.902286 0.820937 0.609807 14.186925 7.823895 11.576060 -0.000006 26 C 4.458773 4.634735 7.057480 -0.096337 40.426973 0.48444451E+03 0.11669782E+05 10.187271 7.305015 0.084701 1.988031 0.999556 29.918106 86.290620 0.615542 0.413076 -1.069260 -0.037557 -0.012833 -0.005110 0.040017 0.019309 0.014789 -0.016133 0.019104 0.020925 -0.035896 0.014324 0.021572 12.608265 11.946000 -0.735618 -0.698244 14.206176 7.861114 11.672619 -0.000006 27 C 1.178033 11.531290 12.909025 -0.088779 40.107207 0.47947949E+03 0.11520547E+05 10.136460 7.269015 0.075237 1.986953 0.999593 29.774864 85.769093 0.616866 0.413250 -1.069140 -0.035726 0.011087 0.005723 0.037842 -0.014423 -0.013973 -0.015533 0.019371 0.012777 -0.031261 0.011270 0.019990 12.543602 11.882074 0.825106 0.600183 14.139651 7.826177 11.609080 -0.000006 28 C 1.179542 12.632949 0.328977 -0.096149 40.378627 0.48388762E+03 0.11652528E+05 10.177249 7.299292 0.084954 1.988325 0.999550 29.904100 86.224218 0.616002 0.412903 -1.069416 -0.036724 -0.012254 -0.004792 0.039010 0.019914 0.014662 -0.016533 0.018883 0.019093 -0.036403 0.014962 0.021441 12.592568 11.935977 -0.726159 -0.693031 14.136109 7.854664 11.705619 -0.000006 29 C 2.042090 3.533236 6.193294 -0.089289 40.170490 0.48058561E+03 0.11552949E+05 10.145254 7.275608 0.083534 1.989146 0.999574 29.793529 85.824374 0.616858 0.413047 -1.069348 0.035216 0.008956 0.004690 0.036639 0.015397 0.015048 -0.015750 0.020894 0.012064 -0.032790 0.011251 0.021539 12.557690 11.895024 -0.828119 -0.594122 14.200454 7.829342 11.577592 -0.000006 30 C 2.040844 4.637932 7.054791 -0.092361 40.357392 0.48370725E+03 0.11647597E+05 10.179051 7.301532 0.079725 1.986837 0.999548 29.875470 86.151534 0.615426 0.413311 -1.069107 0.036901 -0.011342 -0.004776 0.038899 -0.018829 -0.013954 -0.014968 0.021187 0.015607 -0.034374 0.012758 0.021616 12.596899 11.944346 0.715072 0.710377 14.187371 7.847880 11.658979 -0.000006 31 C 5.321059 11.532729 12.906739 -0.090578 40.178332 0.48094515E+03 0.11563381E+05 10.144988 7.277290 0.081772 1.988677 0.999574 29.802931 85.849075 0.616938 0.412929 -1.069459 0.036349 0.008308 0.003583 0.037458 0.014970 0.013927 -0.016187 0.018989 0.013357 -0.032049 0.012186 0.019863 12.553439 11.898761 -0.825782 -0.589659 14.151460 7.827229 11.610095 -0.000006 32 C 5.321584 12.634388 0.327095 -0.092056 40.289024 0.48289585E+03 0.11623236E+05 10.167168 7.294655 0.079530 1.986985 0.999571 29.859327 86.088489 0.615808 0.413226 -1.069156 0.036997 -0.012100 -0.005284 0.039283 -0.018782 -0.014192 -0.014840 0.020234 0.015251 -0.034184 0.012648 0.021536 12.579943 11.917479 0.714270 0.701523 14.126406 7.848966 11.695943 -0.000006 33 C 4.480226 12.480616 6.124594 -0.093818 40.451853 0.48616219E+03 0.11720510E+05 10.192532 7.319441 0.079236 1.986298 0.999553 29.916519 86.296027 0.614801 0.413243 -1.069244 -0.036283 -0.010667 0.005830 0.038265 0.016645 -0.013589 0.015333 0.018569 0.006727 -0.032067 0.012091 0.019976 12.600335 11.963939 -0.837254 0.542889 14.240342 -7.830467 11.596724 -0.000006 34 C 4.476880 11.376719 6.990125 -0.091968 40.303003 0.48365940E+03 0.11644906E+05 10.166641 7.299071 0.074951 1.985607 0.999558 29.864705 86.084583 0.615861 0.413073 -1.069375 -0.034903 0.011680 -0.004228 0.037048 -0.018007 0.015710 0.014896 0.021709 0.017550 -0.034713 0.011639 0.023074 12.571625 11.944377 0.713533 -0.752632 14.072429 -7.829596 11.698070 -0.000006 35 C 1.197714 4.495669 12.852022 -0.094312 40.396640 0.48553592E+03 0.11700876E+05 10.181389 7.313225 0.079153 1.986593 0.999589 29.900235 86.213939 0.615292 0.413074 -1.069423 -0.035209 -0.011302 0.005528 0.037389 0.017272 -0.014260 0.015238 0.018393 0.009410 -0.032834 0.012260 0.020574 12.584181 11.945500 -0.836340 0.544697 14.228820 -7.820398 11.578224 -0.000006 36 C 1.198764 3.391293 0.270630 -0.091340 40.218070 0.48229368E+03 0.11604212E+05 10.152512 7.289536 0.075700 1.986002 0.999543 29.841703 85.998897 0.616144 0.413161 -1.069282 -0.034518 0.011482 -0.003349 0.036531 -0.017789 0.015392 0.015426 0.023107 0.018514 -0.035076 0.012000 0.023076 12.547962 11.923565 0.700648 -0.749274 14.053645 -7.810051 11.666676 -0.000006 37 C 3.265521 10.833403 7.458249 -0.032920 42.900867 0.44460561E+03 0.10417164E+05 10.610602 6.950307 -0.043628 1.984344 0.999050 27.484285 76.592212 0.641604 0.407441 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0.24775482E+03 0.51038974E+04 8.435730 5.599084 0.080830 2.100509 0.999592 21.485957 59.444448 0.626590 0.474507 -1.021323 0.001345 0.053779 -0.051485 0.074463 -0.001146 0.000740 0.082500 -0.020197 0.125239 -0.071139 -0.030925 0.102064 11.309809 10.822739 0.013549 -0.027468 13.121059 -6.900257 9.985629 -0.000002 41 C -0.010103 2.846857 0.741039 -0.033763 42.905079 0.44462711E+03 0.10416953E+05 10.609662 6.949476 -0.042017 1.984957 0.999062 27.478733 76.553926 0.641833 0.407324 -1.079860 -0.000953 0.044231 -0.032942 0.055158 -0.000446 0.000039 0.014071 -0.018955 0.030420 -0.014568 -0.007068 0.021636 14.584057 11.740334 0.010838 -0.007493 17.227626 -10.721691 14.784212 -0.000003 42 C -0.014564 5.077188 12.432431 -0.034379 42.924528 0.44651834E+03 0.10473886E+05 10.620073 6.969689 -0.042955 1.984315 0.999032 27.520490 76.752817 0.640057 0.407961 -1.079282 0.004224 -0.044421 0.030435 0.054013 -0.002555 0.000470 0.011821 -0.015547 0.050394 -0.016796 -0.005989 0.022785 14.581827 11.752827 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14.221814 -0.000003 51 C -0.030899 14.309254 1.763059 0.640887 27.136377 0.24669532E+03 0.50791807E+04 8.415556 5.594145 0.079817 2.100807 0.999603 21.477838 59.502677 0.625368 0.475705 -1.020167 0.001344 0.048774 0.060730 0.077903 0.001689 -0.000921 -0.084309 -0.030266 0.085528 -0.070751 -0.029401 0.100152 11.269047 10.856350 -0.014492 0.020518 12.493091 6.903014 10.457699 -0.000002 52 C -0.028472 9.787051 11.549557 0.642233 27.317431 0.24723062E+03 0.50892048E+04 8.438152 5.590354 0.090024 2.103747 0.999619 21.444330 59.261028 0.627698 0.474032 -1.021820 -0.000252 -0.053084 -0.053996 0.075720 0.001422 0.000312 -0.084934 -0.020787 0.116228 -0.073379 -0.029727 0.103107 11.335819 10.858087 -0.011125 -0.052787 12.946707 6.973859 10.202662 -0.000002 53 H 1.118203 12.883428 5.785668 0.111767 1.501384 0.11598267E+02 0.12398719E+03 2.090830 1.926217 -1.293317 2.231430 0.996134 3.973895 11.321885 0.477611 1.199633 -0.726024 -0.043268 0.017896 -0.016954 0.049798 -0.005401 0.005672 -0.008094 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1.915468 0.356631 1.814958 -0.000003 62 H 1.094914 5.062323 7.365216 0.111339 1.518492 0.11762333E+02 0.12612714E+03 2.103529 1.937489 -1.297024 2.229037 0.996212 3.980824 11.342483 0.477282 1.196785 -0.726779 -0.043404 0.019586 0.015234 0.049995 -0.006670 -0.004286 0.007929 0.019469 -0.026673 -0.015247 -0.002644 0.017891 2.190283 2.821657 -0.394680 -0.305426 1.936331 0.353684 1.812862 -0.000003 63 H 4.374342 11.135991 12.570099 0.111670 1.503917 0.11614382E+02 0.12417600E+03 2.091835 1.926598 -1.287141 2.234459 0.996298 3.969331 11.301732 0.478021 1.198443 -0.726359 -0.043550 -0.017355 -0.016374 0.049658 0.005212 0.005783 0.008602 0.020562 -0.024110 -0.015822 -0.002139 0.017961 2.177311 2.805589 0.371626 0.327786 1.910996 0.355785 1.815349 -0.000003 64 H 4.376770 13.054303 0.643972 0.111631 1.514251 0.11723363E+02 0.12563096E+03 2.101480 1.935723 -1.300280 2.228193 0.996263 3.977817 11.338031 0.476866 1.198575 -0.726358 -0.043099 0.019116 0.015748 0.049708 -0.006603 -0.004477 0.008026 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0.477220 1.200136 -0.725978 0.042978 0.018291 -0.016969 0.049695 0.005034 -0.005885 -0.008516 0.020578 -0.024975 -0.015857 -0.002159 0.018016 2.177884 2.802277 0.371432 -0.328487 1.915479 -0.354810 1.815896 -0.000003 68 H 2.145284 2.974095 0.584415 0.110393 1.509520 0.11668648E+02 0.12483350E+03 2.093075 1.928218 -1.276182 2.238835 0.996193 3.965090 11.273038 0.479151 1.194877 -0.727297 0.043979 -0.019198 0.015100 0.050307 -0.006490 0.004421 -0.008590 0.019607 -0.027338 -0.015998 -0.002095 0.018093 2.178375 2.808247 -0.392306 0.303458 1.920608 -0.351518 1.806269 -0.000003 69 H 6.512803 8.052562 8.453919 0.447412 0.447824 0.27927932E+01 0.21827848E+02 1.132313 1.115933 -1.260601 2.498365 0.999905 2.137811 5.988900 0.468668 1.672125 -0.640204 -0.000081 0.000291 -0.028229 0.028231 0.000466 -0.000169 0.000248 0.001163 0.048408 -0.008817 -0.007323 0.016140 1.153229 1.180720 -0.001439 0.002059 1.058800 -0.003535 1.220168 -0.000002 70 H 3.234031 8.060075 11.612207 0.445486 0.454874 0.28395075E+01 0.22214909E+02 1.131677 1.115570 -1.243846 2.504658 0.999898 2.110585 5.854835 0.476346 1.643545 -0.645004 -0.000734 0.000598 0.028721 0.028737 0.000219 0.000126 -0.000159 0.001701 0.049997 -0.009212 -0.007455 0.016667 1.150614 1.171073 0.000897 -0.001905 1.056881 0.004697 1.223887 -0.000002 71 H 3.250760 0.091592 1.736306 0.445520 0.448176 0.27928456E+01 0.21811746E+02 1.129095 1.112788 -1.252119 2.499546 0.999905 2.138664 5.974146 0.471687 1.662682 -0.641600 -0.000381 0.000437 -0.028397 0.028403 0.000197 0.000030 0.000206 0.001454 0.048984 -0.008919 -0.007411 0.016330 1.149954 1.177618 -0.001576 0.000088 1.055832 -0.008430 1.216411 -0.000002 72 H -0.033851 0.086637 4.893921 0.447062 0.455641 0.28468512E+01 0.22294863E+02 1.134751 1.118487 -1.247453 2.504286 0.999894 2.110615 5.864845 0.474611 1.647890 -0.644343 -0.000197 0.000231 0.028355 0.028357 0.000086 0.000040 -0.000131 0.001803 0.050184 -0.009270 -0.007459 0.016729 1.153777 1.174166 0.001323 -0.000405 1.059444 0.007653 1.227720 -0.000002 73 Al 4.886899 0.050032 3.306845 1.735819 36.357057 0.38049838E+03 0.89307690E+04 12.570230 8.579240 -0.570291 1.797424 0.999230 26.993229 85.989318 0.359744 0.725398 -0.897442 0.000812 0.002247 -0.001805 0.002994 -0.000336 0.036583 0.000444 0.007700 0.000842 -0.034638 -0.003980 0.038619 17.786599 23.847186 -0.014633 -4.754038 15.804156 0.019959 13.708456 -0.000004 74 Al 1.600844 8.035458 10.030643 1.740096 36.318021 0.37993006E+03 0.89172748E+04 12.581382 8.585721 -0.582611 1.793653 0.999273 26.990232 86.079142 0.358671 0.727581 -0.896449 0.000472 0.001582 -0.002048 0.002630 0.000714 0.036062 0.000171 0.007775 0.000958 -0.034083 -0.004052 0.038135 17.804351 23.873848 -0.010927 -4.757540 15.834561 0.015052 13.704644 -0.000004 75 Al 1.604715 0.048913 3.313298 1.734463 36.620777 0.38368743E+03 0.90234524E+04 12.614404 8.606244 -0.568546 1.796945 0.999242 27.059630 86.255599 0.359774 0.723904 -0.898002 -0.000027 0.000634 -0.000576 0.000857 -0.000595 -0.036503 -0.000034 0.007926 0.000329 -0.034550 -0.004015 0.038565 17.854148 23.952962 0.020895 4.786961 15.862939 0.031682 13.746542 -0.000004 76 Al 4.886243 8.038975 10.036693 1.736346 36.465967 0.38196537E+03 0.89750029E+04 12.598050 8.598082 -0.572453 1.795921 0.999274 27.047258 86.245335 0.359158 0.725789 -0.897204 -0.000047 0.000982 -0.001284 0.001617 -0.000069 -0.036479 -0.000158 0.008640 -0.001965 -0.034580 -0.003992 0.038572 17.826116 23.909889 0.031685 4.766356 15.831762 0.025323 13.736699 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000277 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= 116089 The rms potential error without charges in kcal/mol is= 1.16873 The rms potential error with partial charges in kcal/mol is= 0.35073 The RRMSE value at monopole order= 0.30010 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.32593 The RRMSE value at monopole order with cloud penetration is= 0.27888 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34343 The RRMSE value at dipole order= 0.29385 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32572 The RRMSE value at dipole order with cloud penetration= 0.27869 ****************************************************** 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.