54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.818500 0.000000 0.000000 }, { -2.272813 14.983704 0.000000 }, { 2.272813 7.491848 12.976270 }] Co 4.382726 7.978821 5.342849 0.964496 Co -0.162936 8.129482 3.394982 0.964500 Co 2.109893 6.367249 4.238439 0.964878 Co 2.435774 14.496731 7.633421 0.964323 Co 6.981436 14.346070 9.581288 0.964313 Co 4.708607 16.108303 8.737831 0.964843 H 2.266809 11.203388 7.227393 0.149281 H 6.812469 15.641110 12.636421 0.148437 H 4.539654 18.106606 6.088725 0.148315 H 4.551691 11.272164 5.748877 0.149281 H 0.006031 6.834442 0.339849 0.148436 H 2.278846 4.368946 6.887545 0.148315 C 1.737694 9.190253 5.613794 0.643286 C 0.847744 10.197158 6.044606 -0.133083 C 6.324705 10.219634 5.616130 0.297895 C 1.360494 11.260701 6.884690 -0.193210 C 4.010533 7.758411 2.210378 0.641873 C 3.120585 7.628054 1.122966 -0.132860 C 1.779044 7.245744 1.317740 0.298722 C 5.906153 15.315664 12.758139 -0.192072 C 6.283357 5.526887 5.152098 0.642498 C 5.393403 4.650341 5.808698 -0.133332 C 4.051863 5.010174 6.042400 0.298695 C 3.633339 18.374739 6.309711 -0.191768 C 5.080806 13.285299 7.362476 0.643284 C 5.970756 12.278394 6.931664 -0.133094 C 0.493795 12.255918 7.360140 0.297892 C 5.458006 11.214851 6.091580 -0.193205 C 2.807967 14.717141 10.765892 0.641871 C 3.697915 14.847498 11.853304 -0.132871 C 5.039456 15.229808 11.658530 0.298720 C 0.912347 7.159888 0.218131 -0.192067 C 0.535143 16.948665 7.824172 0.642497 C 1.425097 17.825211 7.167572 -0.133344 C 2.766637 17.465378 6.933870 0.298692 C 3.185161 4.100813 6.666559 -0.191761 O 2.887701 9.123725 6.156202 -0.551944 O 1.312834 8.210319 4.943440 -0.584989 O 5.852525 9.295889 4.697669 -0.591749 O 5.160543 8.261414 1.996788 -0.551314 O 3.585670 7.667835 3.394203 -0.584800 O 1.306860 6.912207 2.576957 -0.592506 O 0.614865 5.090412 4.823280 -0.552049 O 5.858499 6.597398 4.638627 -0.584283 O 3.579685 6.267457 5.701643 -0.592734 O 3.930799 13.351827 6.820068 -0.551928 O 5.505666 14.265233 8.032830 -0.584988 O 0.965975 13.179663 8.278601 -0.591737 O 1.657957 14.214138 10.979482 -0.551296 O 3.232830 14.807717 9.582067 -0.584800 O 5.511640 15.563345 10.399313 -0.592505 O 6.203635 17.385140 8.152990 -0.552047 O 0.960001 15.878154 8.337643 -0.584270 O 3.238815 16.208095 7.274627 -0.592741 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co 4.382726 7.978821 5.342849 0.964496 104.819179 0.19953513E+04 0.63745258E+05 16.836569 13.547395 0.642751 2.076630 0.997548 45.184171 118.791571 0.555846 0.344924 -1.201555 -0.010463 0.006011 0.020926 0.024156 0.018995 -0.023028 0.017197 -0.019342 0.010928 -0.041377 0.018186 0.023191 21.260781 25.057945 1.156460 -0.815990 26.221392 1.589788 12.503005 2.782054 2 Co -0.162936 8.129482 3.394982 0.964500 104.945892 0.19982943E+04 0.63866729E+05 16.854528 13.561212 0.635832 2.074469 0.997541 45.200525 118.883972 0.555293 0.345119 -1.201312 -0.010582 0.014673 -0.015297 0.023691 -0.029474 -0.005208 -0.007038 -0.001299 0.066623 -0.041754 0.018024 0.023730 21.284398 25.090355 -1.286648 -0.595059 14.570684 5.150822 24.192156 2.785280 3 Co 2.109893 6.367249 4.238439 0.964878 104.879424 0.19967914E+04 0.63806027E+05 16.846794 13.555524 0.637567 2.075127 0.997562 45.188365 118.836145 0.555451 0.345089 -1.201350 -0.010120 -0.020816 -0.005043 0.023688 0.010667 0.028200 -0.010358 -0.030954 -0.025136 -0.041674 0.018399 0.023275 21.273961 25.075936 0.127420 1.411231 17.318057 -6.739005 21.427889 2.784502 4 Co 2.435774 14.496731 7.633421 0.964323 104.833250 0.19956767E+04 0.63758457E+05 16.838189 13.548618 0.642570 2.076545 0.997548 45.187098 118.803115 0.555811 0.344930 -1.201546 0.010457 -0.006010 -0.020943 0.024168 0.018985 -0.023011 0.017193 -0.019345 0.011017 -0.041358 0.018164 0.023195 21.262939 25.060718 1.156684 -0.816086 26.223925 1.589991 12.504174 2.781918 5 Co 6.981436 14.346070 9.581288 0.964313 104.961178 0.19986502E+04 0.63881172E+05 16.856292 13.562554 0.635629 2.074375 0.997541 45.203704 118.896550 0.555255 0.345126 -1.201302 0.010574 -0.014687 0.015306 0.023702 -0.029451 -0.005209 -0.007053 -0.001333 0.066610 -0.041733 0.017999 0.023734 21.286737 25.093414 -1.286794 -0.595315 14.572057 5.151333 24.194739 2.785134 6 Co 4.708607 16.108303 8.737831 0.964843 104.881287 0.19968369E+04 0.63807826E+05 16.846950 13.555646 0.637581 2.075126 0.997562 45.188932 118.837853 0.555451 0.345087 -1.201352 0.010120 0.020818 0.005045 0.023691 0.010668 0.028199 -0.010358 -0.030959 -0.025135 -0.041675 0.018397 0.023278 21.274173 25.076342 0.127399 1.411342 17.318206 -6.739051 21.427972 2.784461 7 H 2.266809 11.203388 7.227393 0.149281 1.295020 0.98301735E+01 0.10130210E+03 1.946446 1.819707 -1.401395 2.232387 0.992950 3.577794 10.162260 0.470518 1.263202 -0.713367 0.037641 -0.004645 0.021359 0.043528 -0.002004 0.011318 0.003541 0.017855 0.014971 -0.013451 -0.003635 0.017085 2.023825 2.634051 -0.014363 0.229665 1.819720 0.207593 1.617703 -0.000019 8 H 6.812469 15.641110 12.636421 0.148437 1.299125 0.98675384E+01 0.10178421E+03 1.950659 1.823229 -1.387839 2.237622 0.993067 3.583277 10.182874 0.470035 1.263295 -0.713350 0.037960 0.020848 -0.006596 0.043808 0.010850 -0.004000 -0.008885 0.008396 -0.012541 -0.013398 -0.003730 0.017128 2.028437 2.641250 0.206958 -0.102892 1.490987 -0.016416 1.953075 -0.000018 9 H 4.539654 18.106606 6.088725 0.148315 1.303912 0.99128968E+01 0.10238703E+03 1.956978 1.828596 -1.409504 2.228605 0.992758 3.589294 10.212450 0.468809 1.264929 -0.712997 0.037758 -0.016305 -0.014930 0.043754 -0.008879 -0.007280 0.005468 0.002456 -0.031196 -0.013432 -0.003726 0.017158 2.035362 2.651663 -0.193694 -0.128458 1.857673 -0.192944 1.596749 -0.000019 10 H 4.551691 11.272164 5.748877 0.149281 1.295026 0.98302378E+01 0.10130299E+03 1.946458 1.819717 -1.401397 2.232387 0.992949 3.577805 10.162323 0.470514 1.263208 -0.713366 -0.037641 0.004644 -0.021360 0.043528 -0.002004 0.011318 0.003541 0.017855 0.014972 -0.013451 -0.003635 0.017086 2.023838 2.634071 -0.014364 0.229667 1.819731 0.207595 1.617712 -0.000019 11 H 0.006031 6.834442 0.339849 0.148436 1.299140 0.98676813E+01 0.10178611E+03 1.950678 1.823245 -1.387849 2.237617 0.993067 3.583300 10.182979 0.470031 1.263300 -0.713349 -0.037960 -0.020848 0.006597 0.043808 0.010850 -0.004000 -0.008885 0.008396 -0.012542 -0.013398 -0.003731 0.017128 2.028459 2.641281 0.206961 -0.102893 1.490999 -0.016416 1.953095 -0.000018 12 H 2.278846 4.368946 6.887545 0.148315 1.303914 0.99129157E+01 0.10238732E+03 1.956984 1.828601 -1.409502 2.228606 0.992758 3.589296 10.212473 0.468807 1.264933 -0.712996 -0.037758 0.016306 0.014930 0.043755 -0.008879 -0.007281 0.005468 0.002456 -0.031196 -0.013432 -0.003726 0.017158 2.035368 2.651674 -0.193694 -0.128459 1.857677 -0.192945 1.596753 -0.000019 13 C 1.737694 9.190253 5.613794 0.643286 24.678417 0.22925257E+03 0.46567296E+04 7.895257 5.411804 -0.039384 2.057988 0.999506 21.565747 60.286918 0.629416 0.479072 -1.013467 0.029989 -0.053087 -0.004904 0.061169 0.044718 -0.029112 -0.062277 -0.022019 0.163953 -0.076250 -0.030623 0.106873 10.298908 11.523537 -2.997451 0.105662 12.277481 4.561993 7.095705 -0.003326 14 C 0.847744 10.197158 6.044606 -0.133083 48.178117 0.47739610E+03 0.11400815E+05 11.337318 7.196071 -0.007766 1.986650 0.999257 28.584986 80.760156 0.630530 0.406765 -1.078761 0.008783 0.034217 0.042886 0.055563 0.014212 0.016748 -0.000067 -0.058782 0.054218 -0.045872 0.019311 0.026561 16.132625 16.275297 -4.042306 0.016130 21.080354 8.952082 11.042224 0.007132 15 C 6.324705 10.219634 5.616130 0.297895 37.470971 0.36468466E+03 0.82222971E+04 9.945816 6.531053 -0.123417 1.970971 0.999305 25.597605 72.557047 0.619370 0.438612 -1.048291 -0.027115 -0.058406 -0.079841 0.102573 0.004156 0.024134 0.015463 -0.037161 0.057588 -0.038413 0.000398 0.038015 13.663326 13.299319 -1.226166 1.022686 17.427800 7.886638 10.262860 0.007889 16 C 1.360494 11.260701 6.884690 -0.193210 47.635364 0.51017332E+03 0.12493171E+05 11.428593 7.555156 -0.164313 1.903095 0.998960 31.237493 91.882248 0.596143 0.419566 -1.061384 0.006460 -0.043889 -0.018291 0.047984 0.024182 0.012598 -0.017136 0.007614 0.118824 -0.049344 0.004621 0.044724 15.849632 13.364214 -2.544022 -0.063435 22.415618 9.995697 11.769065 0.012488 17 C 4.010533 7.758411 2.210378 0.641873 24.714424 0.22961704E+03 0.46661160E+04 7.903050 5.416307 -0.046708 2.055488 0.999562 21.585401 60.360194 0.629102 0.479108 -1.013420 0.029970 0.022122 0.049379 0.061854 -0.047815 -0.024230 0.000541 -0.128309 -0.158876 -0.076256 -0.030660 0.106916 10.310010 11.536405 1.591966 2.546527 4.444081 -0.037443 14.949544 -0.003325 18 C 3.120585 7.628054 1.122966 -0.132860 48.233090 0.47789364E+03 0.11416798E+05 11.349848 7.202579 -0.009682 1.985784 0.999263 28.599030 80.840446 0.629821 0.407077 -1.078447 0.009657 0.020036 -0.050273 0.054973 0.006882 -0.019670 0.001553 -0.056879 0.059733 -0.045188 0.019220 0.025967 16.152893 16.293879 2.037347 3.496167 5.804804 -0.130176 26.359996 0.007127 19 C 1.779044 7.245744 1.317740 0.298722 37.458322 0.36452572E+03 0.82180541E+04 9.945298 6.530626 -0.119571 1.972223 0.999340 25.590370 72.540438 0.619231 0.438746 -1.048181 -0.027568 -0.040312 0.091238 0.103486 0.018977 -0.015851 -0.012261 -0.030155 0.073645 -0.037940 -0.000042 0.037982 13.662912 13.300764 1.498930 0.552830 5.223799 -0.840156 22.464172 0.007894 20 C 5.906153 15.315664 12.758139 -0.192072 47.546720 0.50907693E+03 0.12459237E+05 11.412600 7.545084 -0.163781 1.903709 0.999016 31.208683 91.762213 0.596791 0.419349 -1.061554 0.007267 0.006505 0.047267 0.048263 -0.000494 -0.027283 -0.018553 -0.053122 -0.067894 -0.048893 0.004812 0.044081 15.825712 13.350748 1.216969 2.230426 5.766964 -0.387535 28.359425 0.012491 21 C 6.283357 5.526887 5.152098 0.642498 24.708086 0.22956046E+03 0.46646643E+04 7.901379 5.415436 -0.043673 2.056375 0.999581 21.582660 60.349966 0.629190 0.479072 -1.013442 0.031160 0.031091 -0.043714 0.062036 0.002997 0.053015 0.062208 -0.019775 0.165873 -0.075979 -0.030935 0.106913 10.307433 11.533572 1.408034 -2.650557 12.352465 -4.528927 7.036261 -0.003320 22 C 5.393403 4.650341 5.808698 -0.133332 48.302685 0.47857180E+03 0.11437918E+05 11.363672 7.209945 -0.013134 1.984413 0.999307 28.618688 80.933400 0.629156 0.407332 -1.078197 0.008775 -0.053838 0.007516 0.055064 -0.021102 0.003794 -0.000783 -0.055791 0.060372 -0.045212 0.019585 0.025627 16.174412 16.317063 2.009099 -3.516193 21.362404 -8.847703 10.843770 0.007138 23 C 4.051863 5.010174 6.042400 0.298695 37.422936 0.36417278E+03 0.82073958E+04 9.935890 6.525151 -0.115485 1.973655 0.999368 25.577688 72.471979 0.619874 0.438435 -1.048458 -0.027454 0.099176 -0.010333 0.103423 -0.022749 -0.008512 -0.003438 -0.057342 -0.005665 -0.037985 0.000436 0.037549 13.648500 13.291740 -0.268517 -1.574891 18.856705 -7.035137 8.797054 0.007888 24 C 3.633339 18.374739 6.309711 -0.191768 47.512500 0.50864098E+03 0.12445895E+05 11.405246 7.540113 -0.159155 1.904985 0.998957 31.202068 91.732751 0.597194 0.419156 -1.061677 0.007651 0.038301 -0.029073 0.048690 -0.023981 0.014522 0.035320 -0.024186 0.019341 -0.049519 0.005478 0.044041 15.814086 13.349899 1.320299 -2.168822 23.022865 -9.577508 11.069494 0.012485 25 C 5.080806 13.285299 7.362476 0.643284 24.678212 0.22925066E+03 0.46566727E+04 7.895179 5.411760 -0.039323 2.058010 0.999506 21.565540 60.285870 0.629424 0.479069 -1.013471 -0.029989 0.053087 0.004906 0.061168 0.044717 -0.029109 -0.062275 -0.022017 0.163956 -0.076250 -0.030621 0.106870 10.298803 11.523398 -2.997399 0.105672 12.277363 4.561954 7.095647 -0.003327 26 C 5.970756 12.278394 6.931664 -0.133094 48.178079 0.47739710E+03 0.11400837E+05 11.337285 7.196063 -0.007748 1.986654 0.999257 28.585020 80.760048 0.630533 0.406763 -1.078763 -0.008782 -0.034219 -0.042887 0.055564 0.014211 0.016748 -0.000066 -0.058781 0.054217 -0.045870 0.019309 0.026561 16.132574 16.275170 -4.042259 0.016132 21.080330 8.952090 11.042222 0.007132 27 C 0.493795 12.255918 7.360140 0.297892 37.470341 0.36467891E+03 0.82221215E+04 9.945669 6.530977 -0.123347 1.970996 0.999305 25.597306 72.555607 0.619378 0.438608 -1.048295 0.027114 0.058406 0.079840 0.102571 0.004159 0.024133 0.015466 -0.037162 0.057589 -0.038413 0.000396 0.038017 13.663107 13.299070 -1.226107 1.022681 17.427526 7.886522 10.262725 0.007889 28 C 5.458006 11.214851 6.091580 -0.193205 47.635543 0.51017437E+03 0.12493210E+05 11.428640 7.555175 -0.164334 1.903089 0.998960 31.237537 91.882591 0.596141 0.419567 -1.061383 -0.006460 0.043887 0.018290 0.047983 0.024184 0.012600 -0.017136 0.007614 0.118833 -0.049348 0.004622 0.044727 15.849710 13.364288 -2.544062 -0.063449 22.415724 9.995749 11.769118 0.012488 29 C 2.807967 14.717141 10.765892 0.641871 24.714290 0.22961584E+03 0.46660792E+04 7.902997 5.416277 -0.046660 2.055505 0.999562 21.585246 60.359414 0.629107 0.479105 -1.013423 -0.029970 -0.022121 -0.049379 0.061854 -0.047815 -0.024230 0.000541 -0.128305 -0.158869 -0.076254 -0.030658 0.106913 10.309937 11.536308 1.591949 2.546508 4.444051 -0.037446 14.949453 -0.003326 30 C 3.697915 14.847498 11.853304 -0.132871 48.233281 0.47789638E+03 0.11416876E+05 11.349862 7.202591 -0.009676 1.985784 0.999263 28.599122 80.840653 0.629821 0.407076 -1.078448 -0.009656 -0.020034 0.050275 0.054974 0.006882 -0.019669 0.001554 -0.056876 0.059732 -0.045186 0.019219 0.025966 16.152915 16.293845 2.037335 3.496138 5.804809 -0.130189 26.360091 0.007127 31 C 5.039456 15.229808 11.658530 0.298720 37.457766 0.36452048E+03 0.82178978E+04 9.945178 6.530564 -0.119521 1.972242 0.999340 25.590123 72.539320 0.619237 0.438744 -1.048183 0.027568 0.040312 -0.091237 0.103486 0.018976 -0.015855 -0.012260 -0.030155 0.073647 -0.037940 -0.000043 0.037983 13.662733 13.300582 1.498905 0.552770 5.223743 -0.840149 22.463872 0.007894 32 C 0.912347 7.159888 0.218131 -0.192067 47.546977 0.50907901E+03 0.12459308E+05 11.412656 7.545109 -0.163807 1.903700 0.999016 31.208775 91.762734 0.596788 0.419350 -1.061553 -0.007268 -0.006504 -0.047266 0.048262 -0.000494 -0.027285 -0.018555 -0.053125 -0.067897 -0.048897 0.004812 0.044084 15.825798 13.350837 1.216976 2.230455 5.766989 -0.387544 28.359569 0.012492 33 C 0.535143 16.948665 7.824172 0.642497 24.707865 0.22955847E+03 0.46646070E+04 7.901302 5.415393 -0.043609 2.056398 0.999581 21.582480 60.349067 0.629197 0.479069 -1.013446 -0.031160 -0.031090 0.043713 0.062036 0.002995 0.053014 0.062208 -0.019779 0.165871 -0.075980 -0.030932 0.106911 10.307321 11.533419 1.407988 -2.650508 12.352350 -4.528883 7.036193 -0.003320 34 C 1.425097 17.825211 7.167572 -0.133344 48.302746 0.47857367E+03 0.11437968E+05 11.363664 7.209950 -0.013121 1.984415 0.999307 28.618746 80.933461 0.629157 0.407331 -1.078198 -0.008775 0.053839 -0.007517 0.055065 -0.021101 0.003792 -0.000782 -0.055790 0.060367 -0.045210 0.019584 0.025626 16.174393 16.317003 2.009075 -3.516171 21.362412 -8.847705 10.843765 0.007138 35 C 2.766637 17.465378 6.933870 0.298692 37.422502 0.36416860E+03 0.82072703E+04 9.935790 6.525098 -0.115443 1.973671 0.999368 25.577498 72.471078 0.619879 0.438433 -1.048460 0.027453 -0.099176 0.010332 0.103423 -0.022750 -0.008511 -0.003437 -0.057347 -0.005672 -0.037986 0.000433 0.037553 13.648353 13.291563 -0.268516 -1.574866 18.856532 -7.035059 8.796962 0.007888 36 C 3.185161 4.100813 6.666559 -0.191761 47.512356 0.50863906E+03 0.12445838E+05 11.405229 7.540101 -0.159159 1.904985 0.998957 31.202013 91.732612 0.597194 0.419156 -1.061677 -0.007651 -0.038300 0.029073 0.048689 -0.023983 0.014523 0.035319 -0.024188 0.019344 -0.049520 0.005479 0.044041 15.814057 13.349894 1.320299 -2.168825 23.022804 -9.577482 11.069475 0.012485 37 O 2.887701 9.123725 6.156202 -0.551944 34.044124 0.46555146E+03 0.10786087E+05 8.303938 6.595989 0.487946 2.210801 0.997950 27.058852 69.615995 0.754374 0.350448 -1.146933 -0.050348 -0.010239 0.011911 0.052741 0.009627 -0.003518 -0.038218 0.058431 -0.010027 -0.055908 0.018826 0.037082 9.927766 15.565813 -2.809215 0.966997 8.296777 1.453749 5.920707 0.042278 38 O 1.312834 8.210319 4.943440 -0.584989 47.837948 0.66562611E+03 0.16936869E+05 10.599157 8.056358 -0.063595 1.995980 0.999061 29.444154 80.524580 0.658302 0.365661 -1.129883 0.004285 0.019230 0.056027 0.059390 0.036224 -0.028718 -0.009839 -0.019005 0.122156 -0.060808 0.002221 0.058587 13.493198 11.676799 0.643015 1.794742 16.852970 7.539776 11.949826 0.057089 39 O 5.852525 9.295889 4.697669 -0.591749 51.080860 0.65099747E+03 0.16423272E+05 10.976083 7.824348 -0.048282 1.990897 0.999101 29.612061 79.847063 0.688458 0.352654 -1.143604 0.049965 0.083574 0.047638 0.108400 0.021820 0.033320 0.037424 -0.064897 -0.015476 -0.053244 -0.017351 0.070594 15.031441 11.178151 3.882220 2.073038 20.230123 9.774474 13.686048 0.092511 40 O 5.160543 8.261414 1.996788 -0.551314 33.990751 0.46468665E+03 0.10760657E+05 8.294083 6.588781 0.491416 2.212109 0.997824 27.040548 69.543230 0.754999 0.350333 -1.147069 -0.051206 0.015372 0.002767 0.053535 -0.007925 -0.006356 0.008825 0.008288 -0.164350 -0.056110 0.018677 0.037433 9.915155 15.546778 2.239231 1.945234 5.250443 0.301364 8.948246 0.042207 41 O 3.585670 7.667835 3.394203 -0.584800 47.823257 0.66534253E+03 0.16927700E+05 10.596729 8.054287 -0.060350 1.996976 0.999054 29.439690 80.505397 0.658436 0.365629 -1.129918 0.004673 0.038864 -0.044659 0.059386 -0.043152 -0.016719 -0.017278 -0.065595 -0.018651 -0.060623 0.002232 0.058391 13.490387 11.672490 1.231958 -1.453591 6.644454 -1.646718 22.154217 0.057149 42 O 1.306860 6.912207 2.576957 -0.592506 51.108166 0.65145519E+03 0.16437743E+05 10.979413 7.826772 -0.049800 1.990406 0.999176 29.622876 79.883905 0.688393 0.352624 -1.143625 0.049897 -0.000643 -0.095410 0.107671 0.017915 -0.035488 -0.000611 -0.002282 0.172516 -0.053416 -0.017134 0.070551 15.035826 11.182477 -0.145775 -4.401216 6.859012 -2.054262 27.065988 0.092554 43 O 0.614865 5.090412 4.823280 -0.552049 34.001679 0.46487046E+03 0.10765924E+05 8.295649 6.589968 0.489239 2.211447 0.997844 27.045394 69.557802 0.754955 0.350321 -1.147085 -0.050572 -0.005604 -0.014713 0.052966 -0.001395 0.009992 0.029227 0.073633 0.035358 -0.055744 0.018643 0.037100 9.917425 15.550351 0.566093 -2.912674 7.764565 -1.752940 6.437359 0.042293 44 O 5.858499 6.597398 4.638627 -0.584283 47.791456 0.66481225E+03 0.16910561E+05 10.591918 8.050871 -0.057684 1.997951 0.999077 29.427332 80.458635 0.658611 0.365610 -1.129951 0.004183 -0.058617 -0.010897 0.059768 0.006530 0.045673 0.027051 -0.048828 0.031868 -0.060666 0.002389 0.058277 13.483947 11.666696 -1.873915 -0.339547 19.693039 -5.889935 9.092108 0.057137 45 O 3.579685 6.267457 5.701643 -0.592734 51.161321 0.65223939E+03 0.16463043E+05 10.988034 7.832657 -0.053405 1.988961 0.999158 29.637907 79.946731 0.687956 0.352730 -1.143500 0.049855 -0.082147 0.048500 0.107638 -0.039649 0.001862 -0.036110 -0.066645 -0.020866 -0.053406 -0.016736 0.070142 15.048101 11.192453 -3.742539 2.329392 23.812177 -7.729689 10.139674 0.092602 46 O 3.930799 13.351827 6.820068 -0.551928 34.042597 0.46552703E+03 0.10785370E+05 8.303663 6.595794 0.487991 2.210826 0.997950 27.058283 69.613822 0.754389 0.350446 -1.146936 0.050343 0.010239 -0.011913 0.052737 0.009622 -0.003515 -0.038218 0.058436 -0.010030 -0.055909 0.018831 0.037078 9.927411 15.565218 -2.809089 0.966967 8.296483 1.453681 5.920530 0.042277 47 O 5.505666 14.265233 8.032830 -0.584988 47.836682 0.66560579E+03 0.16936209E+05 10.598942 8.056211 -0.063581 1.995989 0.999061 29.443795 80.523059 0.658311 0.365659 -1.129886 -0.004283 -0.019233 -0.056022 0.059386 0.036223 -0.028715 -0.009842 -0.019005 0.122162 -0.060807 0.002220 0.058588 13.492909 11.676569 0.643026 1.794728 16.852594 7.539579 11.949563 0.057088 48 O 0.965975 13.179663 8.278601 -0.591737 51.078147 0.65095867E+03 0.16422034E+05 10.975666 7.824086 -0.048250 1.990919 0.999101 29.611298 79.844151 0.688474 0.352651 -1.143607 -0.049966 -0.083572 -0.047635 0.108397 0.021823 0.033314 0.037420 -0.064891 -0.015460 -0.053236 -0.017353 0.070589 15.030816 11.177702 3.882033 2.072919 20.229229 9.774012 13.685517 0.092507 49 O 1.657957 14.214138 10.979482 -0.551296 33.989077 0.46466028E+03 0.10759883E+05 8.293778 6.588568 0.491472 2.212138 0.997824 27.039939 69.540896 0.755016 0.350330 -1.147072 0.051201 -0.015372 -0.002767 0.053530 -0.007920 -0.006353 0.008824 0.008296 -0.164355 -0.056111 0.018681 0.037430 9.914756 15.546120 2.239130 1.945123 5.250276 0.301342 8.947871 0.042206 50 O 3.232830 14.807717 9.582067 -0.584800 47.822358 0.66532848E+03 0.16927247E+05 10.596584 8.054191 -0.060367 1.996975 0.999054 29.439427 80.504367 0.658441 0.365628 -1.129919 -0.004675 -0.038865 0.044656 0.059384 -0.043151 -0.016718 -0.017276 -0.065594 -0.018648 -0.060621 0.002231 0.058389 13.490190 11.672334 1.231932 -1.453539 6.644365 -1.646680 22.153871 0.057148 51 O 5.511640 15.563345 10.399313 -0.592505 51.106790 0.65143564E+03 0.16437122E+05 10.979211 7.826647 -0.049792 1.990414 0.999176 29.622494 79.882488 0.688400 0.352623 -1.143626 -0.049892 0.000642 0.095409 0.107669 0.017914 -0.035487 -0.000611 -0.002286 0.172502 -0.053414 -0.017132 0.070546 15.035526 11.182280 -0.145783 -4.401127 6.858905 -2.054225 27.065394 0.092552 52 O 6.203635 17.385140 8.152990 -0.552047 34.001156 0.46486272E+03 0.10765696E+05 8.295555 6.589908 0.489256 2.211455 0.997845 27.045226 69.557134 0.754959 0.350320 -1.147085 0.050570 0.005610 0.014713 0.052964 -0.001396 0.009991 0.029228 0.073631 0.035356 -0.055743 0.018644 0.037099 9.917298 15.550131 0.566082 -2.912623 7.764477 -1.752914 6.437286 0.042292 53 O 0.960001 15.878154 8.337643 -0.584270 47.789741 0.66478421E+03 0.16909662E+05 10.591649 8.050685 -0.057701 1.997955 0.999077 29.426780 80.456570 0.658621 0.365608 -1.129952 -0.004183 0.058613 0.010896 0.059763 0.006527 0.045669 0.027051 -0.048830 0.031881 -0.060663 0.002389 0.058274 13.483580 11.666367 -1.873888 -0.339530 19.692467 -5.889778 9.091907 0.057136 54 O 3.238815 16.208095 7.274627 -0.592741 51.160275 0.65222408E+03 0.16462556E+05 10.987874 7.832556 -0.053404 1.988967 0.999158 29.637603 79.945600 0.687962 0.352729 -1.143501 -0.049857 0.082142 -0.048506 0.107637 -0.039645 0.001865 -0.036104 -0.066645 -0.020858 -0.053400 -0.016736 0.070136 15.047863 11.192266 -3.742433 2.329341 23.811796 -7.729551 10.139526 0.092598 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.999984 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= 183166 The rms potential error without charges in kcal/mol is= 1.95620 The rms potential error with partial charges in kcal/mol is= 0.55925 The RRMSE value at monopole order= 0.28589 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56504 The RRMSE value at monopole order with cloud penetration is= 0.28885 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28272 The RRMSE value at dipole order= 0.14452 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27333 The RRMSE value at dipole order with cloud penetration= 0.13972 ****************************************************** 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.