80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.709600 0.000000 0.000000 }, { -1.322020 11.015654 0.000000 }, { 0.000000 0.000000 20.041700 }] Cu 0.186243 10.377848 16.825007 0.725189 Cu 2.540327 6.145633 6.804157 0.750242 Cu 3.201337 0.637806 3.216693 0.748732 Cu 0.847253 4.870021 13.237543 0.749076 H 0.043371 10.055530 11.881521 0.123740 H 2.058018 0.048910 13.887094 0.110702 H 1.837606 9.108844 19.119982 0.115587 H 0.886575 1.263275 18.866054 0.095398 H 2.683199 6.467951 1.860671 0.123373 H 1.990572 5.458917 3.866244 0.110446 H 0.888964 7.414637 9.099132 0.114794 H 3.162015 4.244552 8.845204 0.094536 H 3.344209 0.960124 8.160179 0.123473 H 1.329562 10.966744 6.154606 0.110370 H 1.549974 1.906810 0.921718 0.115671 H 2.501005 9.752379 1.175646 0.095173 H 0.704381 4.547703 18.181029 0.123540 H 1.397008 5.556737 16.175456 0.110074 H 2.498616 3.601017 10.942568 0.114760 H 0.225565 6.771102 11.196496 0.094449 C -0.767603 8.515101 15.031275 0.039744 C 3.577294 7.865177 13.848815 0.087090 C -0.158497 9.561588 12.606229 0.053461 C 0.235042 10.167449 13.808731 0.084278 C -0.959208 7.953302 16.474277 0.541822 C 2.779309 6.587361 13.788690 0.588491 C 1.440948 9.969167 19.420407 0.087917 C 1.543012 0.760080 19.400366 0.051479 C 3.494173 8.008380 5.010425 0.041882 C -0.850724 8.658304 3.827965 0.087177 C 2.885067 6.961893 2.585379 0.052590 C 2.491528 6.356032 3.787881 0.085554 C -1.023822 8.570179 6.453427 0.542083 C -0.052739 9.936120 3.767840 0.588701 C 1.285622 6.554314 9.399557 0.088756 C 2.505578 4.747747 9.379516 0.052438 C 4.155183 2.500553 5.010425 0.041717 C -0.189714 3.150477 6.192885 0.087080 C 3.546077 1.454066 7.435471 0.052798 C 3.152538 0.848205 6.232969 0.085420 C -0.362812 3.062352 3.567423 0.542344 C 0.608271 4.428293 6.253010 0.588792 C 1.946632 1.046487 0.621293 0.088930 C 1.844568 10.255574 0.641334 0.052396 C -0.106593 3.007274 15.031275 0.041774 C 4.238304 2.357350 16.213735 0.087226 C 0.502513 4.053761 17.456321 0.052598 C 0.896052 4.659622 16.253819 0.084382 C -0.298198 2.445475 13.588273 0.541961 C 3.440319 1.079534 16.273860 0.586501 C 2.101958 4.461340 10.642143 0.088610 C 0.882002 6.267907 10.662184 0.052155 N -0.045880 9.682760 15.071358 -0.204103 N -0.778674 8.371897 12.646313 -0.233596 N 0.649320 10.718231 18.839198 -0.138361 N 2.772450 6.840721 5.050508 -0.210109 N 3.505244 8.151584 2.625463 -0.234169 N 2.077250 5.805250 8.818348 -0.144774 N 3.433460 1.332894 4.970342 -0.210169 N 4.166254 2.643757 7.395387 -0.233711 N 2.738260 0.297423 1.202502 -0.143735 N 0.615130 4.174933 14.991192 -0.209985 N -0.117664 2.864070 17.416237 -0.233409 N 1.310330 5.210404 11.223352 -0.144973 O -0.487093 8.493069 17.496404 -0.515811 O 3.274312 6.818690 16.574486 -0.509277 O 1.529943 6.598377 13.808731 -0.513228 O 3.423122 5.617984 13.387856 -0.593236 O 3.213663 8.030412 7.475554 -0.521422 O -0.547742 9.704791 6.553636 -0.515514 O 1.196627 9.925104 3.787881 -0.513464 O -0.696552 10.905497 3.367006 -0.594374 O 3.874673 2.522585 2.545296 -0.522238 O 0.113268 4.196964 3.467214 -0.516063 O 1.857637 4.417277 6.232969 -0.513416 O -0.035542 5.397670 6.653844 -0.594456 O 0.173917 2.985242 12.566146 -0.521113 O 3.935322 1.310863 13.488064 -0.515677 O 2.190953 1.090550 16.253819 -0.506818 O 4.084132 0.110157 16.674694 -0.590268 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 Cu 0.186243 10.377848 16.825007 0.725189 65.592800 0.11900246E+04 0.33616330E+05 14.033370 11.902085 1.149727 2.268035 0.994900 43.053413 108.604909 0.485725 0.446397 -1.119599 -0.063182 0.041060 0.001755 0.075372 0.039215 -0.007569 -0.033906 -0.047464 -0.166762 -0.065651 -0.016092 0.081742 16.161861 15.109298 4.638967 2.968403 15.214183 3.827698 18.162101 0.023277 2 Cu 2.540327 6.145633 6.804157 0.750242 64.020602 0.11545656E+04 0.32342320E+05 13.774972 11.693517 1.221368 2.295026 0.995014 42.584439 106.685222 0.492324 0.444123 -1.121953 0.062272 -0.040886 0.002012 0.074522 0.040539 0.007938 0.033446 -0.051594 -0.164131 -0.064468 -0.018935 0.083404 15.853690 14.800678 4.536159 -2.896762 14.931445 -3.740941 17.828946 0.700899 3 Cu 3.201337 0.637806 3.216693 0.748732 64.118284 0.11567365E+04 0.32420142E+05 13.791246 11.706522 1.216619 2.293267 0.995005 42.612366 106.802476 0.491896 0.444276 -1.121794 0.062332 -0.040769 -0.001817 0.074503 0.040479 -0.007802 -0.033616 -0.051415 -0.163988 -0.064545 -0.018784 0.083329 15.873283 14.820573 4.543573 2.900959 14.951288 3.746390 17.847988 0.689741 4 Cu 0.847253 4.870021 13.237543 0.749076 64.092279 0.11561303E+04 0.32398221E+05 13.786580 11.702602 1.218490 2.293911 0.995004 42.606174 106.771460 0.492042 0.444211 -1.121859 -0.062247 0.040853 -0.002136 0.074486 0.040367 0.008071 0.033309 -0.051397 -0.164692 -0.064539 -0.018728 0.083268 15.867704 14.812485 4.541244 -2.901073 14.944827 -3.746968 17.845801 0.693030 5 H 0.043371 10.055530 11.881521 0.123740 0.968538 0.66722606E+01 0.61812318E+02 1.550203 1.464443 -0.776624 2.533751 0.999761 3.017154 7.873731 0.548531 1.205322 -0.728767 0.009934 0.034969 -0.032751 0.048930 0.011993 -0.001076 -0.007200 -0.020627 0.018485 -0.019072 0.001863 0.017209 1.559599 1.275097 0.083506 -0.117914 1.539937 -0.314282 1.863763 -0.000043 6 H 2.058018 0.048910 13.887094 0.110702 1.276556 0.95913479E+01 0.99891025E+02 2.027721 1.865752 -1.450980 2.167039 0.992330 4.201853 12.671412 0.432116 1.361003 -0.688583 0.023661 0.046867 0.012308 0.053925 0.003948 0.003161 -0.001932 -0.017508 0.011537 -0.012288 0.004194 0.008094 2.123016 2.026851 0.683177 0.076538 2.727100 0.111663 1.615098 0.000114 7 H 1.837606 9.108844 19.119982 0.115587 1.313469 0.10015466E+02 0.10411740E+03 2.001536 1.867908 -1.052963 2.381585 0.995561 3.670882 10.612457 0.451006 1.306385 -0.704525 0.025135 -0.047915 -0.002541 0.054167 -0.014930 0.006077 0.001650 -0.020703 -0.020699 -0.018106 -0.003578 0.021684 2.030332 1.801167 -0.427855 -0.184773 2.365053 0.440881 1.924775 0.000552 8 H 0.886575 1.263275 18.866054 0.095398 1.346588 0.98592069E+01 0.10284358E+03 2.046335 1.851194 -1.499865 2.126081 0.995573 4.234229 12.559797 0.450482 1.303447 -0.699762 -0.024519 0.010418 -0.025058 0.036573 0.002939 0.000819 0.009646 -0.001166 0.018487 -0.009475 -0.003252 0.012728 2.150107 2.207478 -0.527184 0.595169 1.951524 -0.523999 2.291317 0.000539 9 H 2.683199 6.467951 1.860671 0.123373 0.970252 0.66876653E+01 0.61993817E+02 1.552234 1.466289 -0.776204 2.533550 0.999762 3.021028 7.887580 0.548070 1.205580 -0.728692 -0.009928 -0.034951 -0.032628 0.048834 0.012014 0.001083 0.007181 -0.020680 0.018529 -0.019109 0.001891 0.017218 1.561650 1.276619 0.083669 0.118108 1.541979 0.314813 1.866352 0.000346 10 H 1.990572 5.458917 3.866244 0.110446 1.277070 0.95947477E+01 0.99933504E+02 2.028131 1.865962 -1.450448 2.167174 0.992322 4.202713 12.673715 0.432141 1.360828 -0.688618 -0.023703 -0.046947 0.012337 0.054019 0.003959 -0.003184 0.001911 -0.017550 0.011251 -0.012277 0.004142 0.008134 2.123551 2.027323 0.683694 -0.076602 2.728054 -0.111762 1.615276 0.000584 11 H 0.888964 7.414637 9.099132 0.114794 1.315719 0.10035243E+02 0.10436757E+03 2.003145 1.869210 -1.051746 2.381623 0.995552 3.674849 10.623909 0.451075 1.305629 -0.704673 -0.025198 0.047992 -0.002362 0.054256 -0.014963 -0.006039 -0.001635 -0.020650 -0.021032 -0.018063 -0.003689 0.021752 2.032016 1.802519 -0.428494 0.185040 2.367315 -0.441541 1.926215 0.002100 12 H 3.162015 4.244552 8.845204 0.094536 1.349269 0.98817803E+01 0.10313031E+03 2.048347 1.852781 -1.498887 2.126072 0.995576 4.238469 12.572436 0.450516 1.302700 -0.699914 0.024549 -0.010482 -0.024982 0.036560 0.002989 -0.000815 -0.009625 -0.001114 0.018479 -0.009501 -0.003205 0.012706 2.152300 2.209868 -0.528126 -0.596175 1.953433 0.524920 2.293600 0.001656 13 H 3.344209 0.960124 8.160179 0.123473 0.969536 0.66810818E+01 0.61914647E+02 1.551204 1.465358 -0.776210 2.533658 0.999762 3.019362 7.880872 0.548388 1.205235 -0.728778 -0.009936 -0.034934 0.032668 0.048850 0.012005 -0.001086 -0.007177 -0.020666 0.018521 -0.019096 0.001887 0.017208 1.560605 1.275848 0.083578 -0.118008 1.540938 -0.314533 1.865029 0.000358 14 H 1.329562 10.966744 6.154606 0.110370 1.277233 0.95962167E+01 0.99949976E+02 2.028095 1.865950 -1.450058 2.167311 0.992327 4.202533 12.672148 0.432208 1.360602 -0.688665 -0.023707 -0.046926 -0.012326 0.054000 0.003966 0.003182 -0.001908 -0.017545 0.011336 -0.012288 0.004166 0.008122 2.123488 2.027258 0.683627 0.076580 2.727965 0.111722 1.615242 0.000589 15 H 1.549974 1.906810 0.921718 0.115671 1.312592 0.10006830E+02 0.10400965E+03 2.001023 1.867388 -1.053360 2.381579 0.995545 3.670150 10.610913 0.450947 1.306784 -0.704440 -0.025154 0.048115 0.002560 0.054354 -0.014944 0.006042 0.001656 -0.020736 -0.020991 -0.018083 -0.003668 0.021751 2.029833 1.800722 -0.427745 -0.184700 2.364567 0.440766 1.924210 0.001516 16 H 2.501005 9.752379 1.175646 0.095173 1.348374 0.98749143E+01 0.10305060E+03 2.048194 1.852698 -1.501061 2.125363 0.995561 4.237854 12.574050 0.450279 1.303489 -0.699741 0.024564 -0.010447 0.025095 0.036637 0.003026 0.000804 0.009623 -0.001115 0.018457 -0.009523 -0.003182 0.012705 2.152128 2.209643 -0.528011 0.596025 1.953325 -0.524809 2.293417 0.001122 17 H 0.704381 4.547703 18.181029 0.123540 0.968688 0.66735853E+01 0.61825553E+02 1.550087 1.464369 -0.776005 2.533836 0.999762 3.017849 7.874730 0.548687 1.204961 -0.728846 0.009962 0.034903 0.032730 0.048875 0.012016 0.001089 0.007161 -0.020622 0.018477 -0.019082 0.001890 0.017191 1.559474 1.275053 0.083483 0.117870 1.539783 0.314161 1.863585 0.000353 18 H 1.397008 5.556737 16.175456 0.110074 1.279275 0.96151781E+01 0.10019134E+03 2.029682 1.867348 -1.450289 2.166884 0.992333 4.205558 12.681744 0.432224 1.359954 -0.688785 0.023698 0.046836 -0.012362 0.053926 0.004013 -0.003194 0.001888 -0.017573 0.011442 -0.012338 0.004216 0.008122 2.125191 2.028847 0.684335 -0.076663 2.730258 -0.111822 1.616467 0.000433 19 H 2.498616 3.601017 10.942568 0.114760 1.315395 0.10032059E+02 0.10432352E+03 2.002621 1.868764 -1.050878 2.381984 0.995567 3.674219 10.620644 0.451195 1.305419 -0.704719 0.025190 -0.048002 0.002303 0.054259 -0.014981 -0.006039 -0.001623 -0.020650 -0.021057 -0.018068 -0.003703 0.021771 2.031462 1.802065 -0.428324 0.184964 2.366626 -0.441350 1.925696 0.002081 20 H 0.225565 6.771102 11.196496 0.094449 1.348906 0.98785415E+01 0.10308678E+03 2.047937 1.852451 -1.497805 2.126573 0.995581 4.237664 12.568946 0.450572 1.302663 -0.699928 -0.024585 0.010480 0.024936 0.036552 0.002938 -0.000829 -0.009631 -0.001094 0.018437 -0.009477 -0.003220 0.012697 2.151843 2.209385 -0.527940 -0.595983 1.953029 0.524739 2.293116 0.001626 21 C -0.767603 8.515101 15.031275 0.039744 33.685398 0.46699145E+03 0.11179429E+05 9.244080 7.386547 0.001422 2.009515 0.999076 27.792730 80.681497 0.583969 0.438132 -1.050542 0.035016 0.041564 -0.040322 0.067672 -0.045887 -0.010833 -0.018686 0.020341 -0.205290 -0.075740 -0.005548 0.081288 10.347111 6.980014 3.501734 0.771875 12.041001 2.141269 12.020317 0.000775 22 C 3.577294 7.865177 13.848815 0.087090 34.325363 0.44378767E+03 0.10528456E+05 9.504962 7.276495 -0.460319 1.869116 0.997574 27.487439 80.404883 0.577054 0.447405 -1.041184 0.040851 0.015200 -0.036152 0.056629 -0.071101 -0.000298 0.001784 0.044070 -0.178668 -0.059672 -0.044553 0.104225 11.019702 9.000765 5.226971 0.811789 13.793002 2.479580 10.265338 0.005742 23 C -0.158497 9.561588 12.606229 0.053461 24.894207 0.33435687E+03 0.73756884E+04 7.482771 6.201384 0.208255 2.090018 0.999419 25.996489 72.856546 0.643748 0.431319 -1.052832 -0.030361 -0.033645 -0.015895 0.048026 -0.037742 -0.014441 -0.019469 0.029884 -0.016026 -0.050822 0.007535 0.043288 7.910776 5.360645 2.298976 0.194370 9.778516 0.290324 8.593167 0.000451 24 C 0.235042 10.167449 13.808731 0.084278 26.991889 0.39231185E+03 0.90025471E+04 8.001066 6.738884 0.197639 2.090241 0.998738 26.385152 75.298532 0.614888 0.434086 -1.051667 -0.028677 -0.037609 0.046238 0.066142 -0.030950 -0.009950 -0.022469 0.034511 -0.077320 -0.048671 0.000230 0.048441 8.551607 6.216436 2.852876 0.580212 10.033710 1.316693 9.404676 0.001296 25 C -0.959208 7.953302 16.474277 0.541822 23.036241 0.27295035E+03 0.57956199E+04 7.485532 5.924163 -0.143350 2.001611 0.998827 23.434462 67.133810 0.598258 0.482172 -1.011120 0.003246 -0.019989 0.068032 0.070982 -0.071891 -0.026360 0.008467 0.111588 -0.144654 -0.067913 -0.051673 0.119586 8.201606 5.504886 2.563386 0.493587 10.201768 1.099888 8.898163 -0.000124 26 C 2.779309 6.587361 13.788690 0.588491 23.262536 0.24822375E+03 0.51918418E+04 7.739175 5.738110 -0.353342 1.935917 0.998998 23.467168 68.643432 0.588711 0.497423 -0.994602 -0.028896 -0.047349 0.003314 0.055569 -0.009680 0.008808 -0.043309 0.009798 0.284736 -0.066290 -0.041228 0.107518 9.124808 12.693850 2.034443 -0.142777 9.932049 1.394463 4.748525 -0.002227 27 C 1.440948 9.969167 19.420407 0.087917 23.988780 0.29750290E+03 0.63894462E+04 7.319350 5.815615 0.326080 2.149256 0.999720 24.880282 69.352117 0.668964 0.426316 -1.053334 -0.033693 0.031444 -0.026664 0.053244 0.040187 -0.041737 -0.014871 0.024512 -0.132460 -0.062293 -0.016604 0.078897 8.057364 6.522242 -2.198176 2.004839 7.026844 0.580387 10.623007 0.002959 28 C 1.543012 0.760080 19.400366 0.051479 25.455220 0.32488211E+03 0.71342543E+04 7.683402 6.102549 0.284292 2.126597 0.999127 25.634003 72.301483 0.648866 0.429861 -1.050933 0.029864 -0.033200 -0.016956 0.047766 0.027175 -0.036499 -0.025784 0.021469 -0.103191 -0.054244 -0.012009 0.066253 8.571356 6.823267 -2.086316 2.390323 6.720672 0.371129 12.170129 0.003916 29 C 3.494173 8.008380 5.010425 0.041882 33.639183 0.46625455E+03 0.11158339E+05 9.238248 7.382700 -0.001204 2.008854 0.999088 27.775496 80.641592 0.583836 0.438368 -1.050311 -0.035341 -0.041496 -0.041156 0.068298 -0.046318 0.010967 0.018890 0.021509 -0.208352 -0.076813 -0.005530 0.082343 10.339000 6.974480 3.496550 -0.767253 12.028951 -2.132186 12.013569 -0.000491 30 C -0.850724 8.658304 3.827965 0.087177 34.314109 0.44362016E+03 0.10523963E+05 9.504682 7.276393 -0.463965 1.868134 0.997547 27.483563 80.403411 0.576880 0.447561 -1.041046 -0.041119 -0.015422 -0.035767 0.056638 -0.071555 0.000430 -0.001523 0.044603 -0.179105 -0.059775 -0.045035 0.104810 11.019092 9.000481 5.226973 -0.810904 13.792607 -2.477897 10.264190 0.008345 31 C 2.885067 6.961893 2.585379 0.052590 24.922638 0.33482239E+03 0.73890410E+04 7.489735 6.206657 0.205048 2.088724 0.999414 26.018939 72.951257 0.643280 0.431452 -1.052677 0.030541 0.033697 -0.015705 0.048113 -0.037771 0.014611 0.019701 0.029718 -0.015600 -0.051083 0.007870 0.043213 7.918291 5.365290 2.301495 -0.194177 9.788185 -0.290011 8.601396 0.004147 32 C 2.491528 6.356032 3.787881 0.085554 26.958234 0.39168172E+03 0.89849291E+04 7.995380 6.734007 0.196211 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17.496404 -0.515811 35.215039 0.53722378E+03 0.12943674E+05 8.546066 7.218781 0.290723 2.131859 0.998350 27.869442 73.926045 0.698876 0.363751 -1.132488 -0.020874 -0.050638 -0.014224 0.056588 -0.004834 0.025875 0.038745 -0.014111 -0.050095 -0.053499 0.009247 0.044252 9.297238 6.715024 2.152194 1.911216 10.099633 3.876198 11.077059 0.002618 66 O 3.274312 6.818690 16.574486 -0.509277 31.812255 0.48122979E+03 0.11233783E+05 7.910607 6.762672 0.763447 2.302979 0.998065 26.782597 69.000036 0.736236 0.356382 -1.142968 0.023594 0.033530 0.009401 0.042064 0.003385 -0.004891 0.039802 0.028315 -0.282988 -0.105937 0.044215 0.061722 8.596499 7.079366 3.287439 0.069065 13.251821 0.433951 5.458310 0.001062 67 O 1.529943 6.598377 13.808731 -0.513228 41.670216 0.62483073E+03 0.15649971E+05 9.720480 7.874726 -0.102481 2.021514 0.994105 27.915525 75.752962 0.657075 0.372169 -1.124871 0.012336 -0.021792 -0.001018 0.025062 0.020516 0.004558 -0.015832 0.073257 0.012980 -0.049213 0.009388 0.039825 11.232603 18.926680 1.816217 -0.091202 8.612755 0.691024 6.158373 0.058731 68 O 3.423122 5.617984 13.387856 -0.593236 43.260172 0.71664005E+03 0.18580812E+05 9.933356 8.462324 -0.061145 2.003771 0.994578 29.701033 82.082190 0.630424 0.374722 -1.122619 0.006205 0.019855 0.007108 0.021982 -0.067035 -0.006484 -0.019581 -0.016266 0.190276 -0.101182 0.032588 0.068594 10.977414 13.983025 -4.171185 -1.132075 12.061833 1.730314 6.887384 -0.000515 69 O 3.213663 8.030412 7.475554 -0.521422 35.422619 0.54104367E+03 0.13059362E+05 8.580901 7.245827 0.289173 2.130033 0.998367 27.956079 74.233156 0.697335 0.363894 -1.132330 0.021705 0.053714 -0.012783 0.059327 -0.005473 -0.025677 -0.038103 -0.013708 -0.047174 -0.052761 0.009475 0.043286 9.336436 6.740001 2.161496 -1.920635 10.142397 -3.897185 11.126910 0.082007 70 O -0.547742 9.704791 6.553636 -0.515514 31.969783 0.48419215E+03 0.11320230E+05 7.933998 6.781633 0.765622 2.302281 0.998070 26.864387 69.262466 0.735506 0.356190 -1.143127 -0.023921 -0.033347 0.010781 0.042432 0.002690 0.006575 -0.040066 0.029591 -0.295242 -0.109850 0.045525 0.064325 8.622297 7.099024 3.298320 -0.070052 13.293597 -0.437121 5.474270 0.036329 71 O 1.196627 9.925104 3.787881 -0.513464 41.681079 0.62497246E+03 0.15654441E+05 9.722113 7.875546 -0.102640 2.021423 0.994102 27.918459 75.763660 0.657049 0.372162 -1.124874 -0.012361 0.021869 -0.000400 0.025124 0.020378 -0.004490 0.015403 0.073406 0.012879 -0.048957 0.009116 0.039841 11.235043 18.932487 1.816074 0.091020 8.613571 -0.691235 6.159072 0.059720 72 O -0.696552 10.905497 3.367006 -0.594374 43.307667 0.71758137E+03 0.18611417E+05 9.940123 8.467498 -0.060763 2.003576 0.994581 29.721007 82.152410 0.630271 0.374688 -1.122639 -0.006380 -0.019901 0.007971 0.022367 -0.067207 0.006393 0.019516 -0.015913 0.190597 -0.101361 0.032691 0.068670 10.985633 13.995527 -4.174795 1.132731 12.070063 -1.731447 6.891308 0.001336 73 O 3.874673 2.522585 2.545296 -0.522238 35.451344 0.54157957E+03 0.13075589E+05 8.585202 7.249128 0.289691 2.129969 0.998369 27.969363 74.278821 0.697215 0.363865 -1.132348 0.021643 0.053655 0.013136 0.059328 -0.005563 0.025720 0.038231 -0.013473 -0.047548 -0.052974 0.009658 0.043316 9.341465 6.743348 2.163436 1.921802 10.149103 3.899574 11.131943 0.080234 74 O 0.113268 4.196964 3.467214 -0.516063 31.999151 0.48473036E+03 0.11336105E+05 7.939176 6.785629 0.764668 2.301755 0.998072 26.876087 69.305567 0.735243 0.356214 -1.143094 -0.023936 -0.033385 -0.010601 0.042425 0.002660 -0.006545 0.040094 0.029680 -0.296067 -0.110110 0.045607 0.064502 8.628377 7.103755 3.301391 0.070285 13.303883 0.437757 5.477492 0.035444 75 O 1.857637 4.417277 6.232969 -0.513416 41.679528 0.62496836E+03 0.15654338E+05 9.722170 7.875798 -0.103034 2.021318 0.994102 27.917628 75.761810 0.657003 0.372188 -1.124852 -0.012424 0.021692 0.000638 0.025006 0.020398 0.004491 -0.015348 0.073267 0.012902 -0.048885 0.009098 0.039787 11.234853 18.932047 1.815576 -0.091087 8.613060 0.691353 6.159452 0.060909 76 O -0.035542 5.397670 6.653844 -0.594456 43.311748 0.71770174E+03 0.18615407E+05 9.940992 8.468456 -0.061280 2.003391 0.994580 29.723065 82.161283 0.630205 0.374710 -1.122617 -0.006362 -0.020031 -0.007585 0.022344 -0.067232 -0.006382 -0.019512 -0.015873 0.190952 -0.101438 0.032666 0.068771 10.986357 13.995673 -4.174963 -1.132746 12.070903 1.731764 6.892496 0.001357 77 O 0.173917 2.985242 12.566146 -0.521113 35.398980 0.54059748E+03 0.13045749E+05 8.576765 7.242550 0.289832 2.130413 0.998366 27.946676 74.197288 0.697543 0.363865 -1.132366 -0.021692 -0.053726 0.012576 0.059289 -0.005358 -0.025635 -0.038019 -0.013639 -0.046859 -0.052586 0.009355 0.043230 9.331714 6.736902 2.160292 -1.919869 10.136557 -3.895125 11.121684 0.081064 78 O 3.935322 1.310863 13.488064 -0.515677 31.974993 0.48432495E+03 0.11324144E+05 7.934733 6.782542 0.765671 2.302196 0.998076 26.868379 69.275888 0.735458 0.356188 -1.143126 0.023959 0.033418 -0.010995 0.042564 0.002669 0.006660 -0.039921 0.029705 -0.295381 -0.109827 0.045419 0.064408 8.622665 7.099417 3.298135 -0.069954 13.293868 -0.437175 5.474710 0.035887 79 O 2.190953 1.090550 16.253819 -0.506818 41.458418 0.62084774E+03 0.15525406E+05 9.687351 7.848732 -0.039563 2.043051 0.994188 27.835065 75.474931 0.658268 0.372088 -1.124930 0.012392 -0.023490 0.000856 0.026572 0.020560 -0.004655 0.014708 0.070994 0.008919 -0.047239 0.007691 0.039548 11.193662 18.860172 1.811253 0.089367 8.582782 -0.688260 6.138034 0.002995 80 O 4.084132 0.110157 16.674694 -0.590268 43.124948 0.71372084E+03 0.18485923E+05 9.912387 8.444237 -0.062338 2.004341 0.994526 29.644100 81.877611 0.631204 0.374648 -1.122695 0.006613 0.019385 -0.007736 0.021895 -0.067559 0.006552 0.019090 -0.015604 0.187963 -0.101232 0.033565 0.067666 10.954958 13.963044 -4.161343 1.132147 12.030183 -1.728238 6.871647 0.001618 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.991762 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= 1308 The rms potential error without charges in kcal/mol is= 3.18038 The rms potential error with partial charges in kcal/mol is= 1.09836 The RRMSE value at monopole order= 0.34535 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.11420 The RRMSE value at monopole order with cloud penetration is= 0.35033 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28885 The RRMSE value at dipole order= 0.09082 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30643 The RRMSE value at dipole order with cloud penetration= 0.09635 ****************************************************** 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.