62 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.586600 0.000000 0.000000 }, { -2.622797 9.220837 0.000000 }, { -0.229382 -0.303727 11.065456 }] Zn 9.352906 -0.181230 8.299092 0.907221 Zn -2.618485 9.098340 2.766364 0.907221 H 1.603213 8.520458 8.719579 0.114558 H -1.137020 4.892090 7.878605 0.114558 H 5.131208 0.396652 2.345877 0.114558 H 7.871441 4.025020 3.186851 0.114558 H 6.418148 5.197966 10.844147 0.399341 H 5.310425 6.523836 10.578576 0.393196 H 6.637271 6.579768 10.556445 0.383375 H 6.476962 6.722925 0.973760 0.392180 H 3.376025 1.169862 5.754037 0.399343 H 1.797681 1.872577 6.019608 0.393197 H 2.106894 0.581053 6.041739 0.383375 H 2.154722 0.999807 4.558968 0.392181 H 0.316273 3.719144 0.221309 0.399341 H 1.423996 2.393274 0.486880 0.393196 H 0.097150 2.337342 0.509011 0.383375 H 0.257459 2.194185 10.091696 0.392181 H 3.358396 7.747248 5.311419 0.399342 H 4.936740 7.044533 5.045848 0.393197 H 4.627527 8.336057 5.023717 0.383375 H 4.579699 7.917303 6.506488 0.392181 C -0.703314 8.467918 9.955148 0.625527 C 0.644730 8.733439 10.574703 -0.032769 C 1.730046 8.754659 9.714253 -0.133526 C 3.704066 -0.015239 0.881032 -0.067651 C 2.576404 -0.005197 1.872386 0.593618 C -1.717526 7.124989 6.643036 0.625527 C -1.604105 5.755734 6.023481 -0.032769 C -1.327585 4.706022 6.883931 -0.133526 C -1.709436 5.510400 4.651696 -0.067650 C 7.558989 6.592290 3.660342 0.593618 C 7.437735 0.449192 1.110308 0.625527 C 6.089691 0.183671 0.490753 -0.032770 C 5.004375 0.162451 1.351203 -0.133520 C 5.653152 -0.288488 10.184424 -0.067645 C 4.158017 8.922307 9.193070 0.593617 C 8.451947 1.792121 4.422420 0.625527 C 8.338526 3.161376 5.041975 -0.032770 C 8.062006 4.211088 4.181525 -0.133521 C -1.142743 3.406710 6.413760 -0.067645 C -0.824568 2.324820 7.405114 0.593618 O 1.374309 0.242162 9.371777 -0.620786 O -1.159157 7.320280 9.962341 -0.587591 O 0.196413 9.061635 3.075643 -0.592066 O 1.409220 0.174906 1.411399 -0.578560 O 6.762804 7.377119 7.226407 -0.620786 O -0.738389 7.877423 6.635843 -0.587591 O -1.813053 6.400882 2.457085 -0.592066 O 7.066427 7.665667 4.121329 -0.578560 O 5.360112 8.674948 1.693679 -0.620786 O 7.893578 1.596830 1.103115 -0.587591 O 6.538008 -0.144525 7.989813 -0.592066 O 5.325201 8.742204 9.654057 -0.578560 O -0.028383 1.539991 3.839049 -0.620786 O 7.472810 1.039687 4.429613 -0.587591 O 8.547474 2.516228 8.608371 -0.592066 O -0.332006 1.251443 6.944127 -0.578560 N 6.311917 6.425687 -0.022131 -0.742464 N 2.395465 1.239875 5.554859 -0.742465 N 0.651886 2.795150 0.022131 -0.742464 N 4.338956 7.677235 5.510597 -0.742466 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 9.352906 -0.181230 8.299092 0.907221 89.972851 0.19257702E+04 0.62059592E+05 17.180150 14.936788 -0.020529 1.855565 0.999294 46.966793 131.340994 0.437482 0.434451 -1.114448 0.001279 -0.000966 0.000000 0.001603 -0.015313 0.000491 0.000650 0.008711 0.051211 -0.024471 0.007385 0.017086 20.119442 21.087233 -3.763201 -0.496663 18.946402 -0.657636 20.324692 0.000035 2 Zn -2.618485 9.098340 2.766364 0.907221 89.972841 0.19257698E+04 0.62059577E+05 17.180149 14.936786 -0.020529 1.855565 0.999294 46.966788 131.340973 0.437482 0.434451 -1.114448 -0.001279 0.000966 0.000000 0.001603 -0.015313 0.000491 0.000650 0.008711 0.051211 -0.024471 0.007385 0.017086 20.119441 21.087230 -3.763201 -0.496663 18.946402 -0.657637 20.324690 0.000035 3 H 1.603213 8.520458 8.719579 0.114558 1.536500 0.12542447E+02 0.13721358E+03 2.148981 2.026932 -1.501818 2.143181 0.991933 4.081075 11.898787 0.455789 1.228365 -0.719196 -0.007754 -0.015268 -0.039812 0.043339 0.000763 0.007348 0.008897 0.008698 0.022150 -0.012598 -0.002332 0.014930 2.192104 2.121383 0.095823 0.162817 1.627986 0.235678 2.826943 0.000016 4 H -1.137020 4.892090 7.878605 0.114558 1.536496 0.12542409E+02 0.13721307E+03 2.148978 2.026930 -1.501819 2.143181 0.991933 4.081069 11.898767 0.455789 1.228366 -0.719196 0.012564 0.011636 0.039812 0.043339 -0.001640 0.006547 0.009502 -0.008199 0.022149 -0.012598 -0.002332 0.014930 2.192101 1.614483 -0.048360 0.182140 2.134881 0.221083 2.826940 0.000016 5 H 5.131208 0.396652 2.345877 0.114558 1.536505 0.12542488E+02 0.13721414E+03 2.148983 2.026934 -1.501819 2.143180 0.991933 4.081079 11.898797 0.455789 1.228364 -0.719196 0.007754 0.015268 0.039812 0.043339 0.000763 0.007348 0.008897 0.008698 0.022150 -0.012598 -0.002332 0.014930 2.192107 2.121385 0.095824 0.162818 1.627987 0.235678 2.826949 0.000016 6 H 7.871441 4.025020 3.186851 0.114558 1.536502 0.12542460E+02 0.13721376E+03 2.148982 2.026933 -1.501821 2.143179 0.991933 4.081075 11.898787 0.455789 1.228365 -0.719196 -0.012564 -0.011636 -0.039812 0.043339 -0.001640 0.006547 0.009502 -0.008200 0.022150 -0.012598 -0.002332 0.014930 2.192106 1.614486 -0.048360 0.182141 2.134884 0.221084 2.826947 0.000016 7 H 6.418148 5.197966 10.844147 0.399341 0.544091 0.32991091E+01 0.26023785E+02 1.154844 1.106841 -1.051984 2.575686 0.999911 2.000083 5.063014 0.557606 1.392531 -0.692265 0.019249 -0.016326 -0.003189 0.025441 -0.008386 -0.000541 0.003412 -0.009277 -0.012539 -0.007983 -0.004320 0.012303 1.173913 0.978883 -0.142164 -0.032539 1.545983 0.086298 0.996875 0.000016 8 H 5.310425 6.523836 10.578576 0.393196 0.615019 0.39596685E+01 0.32962973E+02 1.276790 1.228968 -1.318549 2.415096 0.999281 2.287753 6.111605 0.514381 1.430386 -0.681996 -0.007540 0.012842 -0.009883 0.017873 -0.002749 0.006771 0.003494 0.014177 0.007747 -0.010831 -0.000318 0.011150 1.292723 1.541747 -0.211532 0.229899 1.161711 -0.121892 1.174711 0.000013 9 H 6.637271 6.579768 10.556445 0.383375 0.424518 0.24972771E+01 0.18972094E+02 1.074490 1.034423 -1.215627 2.457718 0.999869 2.407747 6.641052 0.501761 1.606796 -0.646884 0.003827 0.005623 -0.006100 0.009136 -0.004192 0.004889 0.006612 -0.010450 0.008192 -0.011605 0.001670 0.009935 1.093276 1.164895 0.161303 -0.176869 1.050112 -0.155365 1.064821 0.000005 10 H 6.476962 6.722925 0.973760 0.392180 0.759619 0.51344394E+01 0.46168732E+02 1.504477 1.418391 -1.865788 2.106247 0.996289 2.909904 8.406429 0.463576 1.469367 -0.669243 0.002465 0.004266 0.006002 0.007765 0.004451 -0.007729 -0.000659 -0.003808 0.005634 -0.009582 0.000622 0.008960 1.549091 1.219951 -0.022927 0.167998 1.277910 0.161125 2.149413 0.000008 11 H 3.376025 1.169862 5.754037 0.399343 0.544091 0.32991050E+01 0.26023746E+02 1.154843 1.106840 -1.051984 2.575686 0.999911 2.000082 5.063011 0.557606 1.392530 -0.692265 0.020969 -0.014048 0.003189 0.025441 -0.004689 0.003430 0.000413 0.016715 -0.012539 -0.007983 -0.004320 0.012303 1.173912 1.578354 0.028352 0.091908 0.946509 -0.007688 0.996874 0.000016 12 H 1.797681 1.872577 6.019608 0.393197 0.615016 0.39596469E+01 0.32962742E+02 1.276785 1.228963 -1.318547 2.415097 0.999281 2.287747 6.111580 0.514383 1.430384 -0.681997 -0.014415 0.003738 0.009883 0.017873 -0.006068 0.001508 0.007469 -0.009162 0.007747 -0.010831 -0.000318 0.011150 1.292718 1.301482 -0.279870 -0.180139 1.401966 0.187779 1.174706 0.000013 13 H 2.106894 0.581053 6.041739 0.383375 0.424518 0.24972771E+01 0.18972094E+02 1.074490 1.034423 -1.215628 2.457717 0.999869 2.407747 6.641051 0.501761 1.606795 -0.646884 -0.004362 -0.005219 0.006100 0.009136 -0.000815 0.005022 0.006512 0.013298 0.008192 -0.011605 0.001670 0.009935 1.093276 0.973809 0.106950 -0.101048 1.241197 -0.212627 1.064820 0.000005 14 H 2.154722 0.999807 4.558968 0.392181 0.759618 0.51344326E+01 0.46168655E+02 1.504475 1.418390 -1.865789 2.106246 0.996289 2.909902 8.406422 0.463576 1.469366 -0.669243 -0.003429 -0.003538 -0.006002 0.007765 0.004786 0.001481 -0.007614 -0.001447 0.005634 -0.009582 0.000622 0.008960 1.549090 1.285637 -0.004243 0.109015 1.212222 0.205670 2.149411 0.000008 15 H 0.316273 3.719144 0.221309 0.399341 0.544091 0.32991118E+01 0.26023813E+02 1.154845 1.106841 -1.051984 2.575686 0.999911 2.000084 5.063017 0.557606 1.392531 -0.692265 -0.019249 0.016326 0.003189 0.025441 -0.008386 -0.000541 0.003412 -0.009277 -0.012539 -0.007983 -0.004320 0.012303 1.173914 0.978883 -0.142164 -0.032539 1.545983 0.086298 0.996875 0.000016 16 H 1.423996 2.393274 0.486880 0.393196 0.615018 0.39596643E+01 0.32962930E+02 1.276789 1.228967 -1.318547 2.415096 0.999281 2.287752 6.111602 0.514381 1.430387 -0.681996 0.007540 -0.012842 0.009883 0.017873 -0.002749 0.006771 0.003494 0.014177 0.007747 -0.010831 -0.000318 0.011150 1.292722 1.541746 -0.211532 0.229899 1.161711 -0.121892 1.174710 0.000013 17 H 0.097150 2.337342 0.509011 0.383375 0.424518 0.24972771E+01 0.18972094E+02 1.074490 1.034423 -1.215627 2.457718 0.999869 2.407747 6.641052 0.501761 1.606796 -0.646884 -0.003827 -0.005623 0.006100 0.009136 -0.004192 0.004889 0.006612 -0.010450 0.008192 -0.011605 0.001670 0.009935 1.093276 1.164895 0.161303 -0.176869 1.050112 -0.155365 1.064821 0.000005 18 H 0.257459 2.194185 10.091696 0.392181 0.759618 0.51344358E+01 0.46168694E+02 1.504476 1.418391 -1.865788 2.106247 0.996289 2.909903 8.406427 0.463576 1.469367 -0.669243 -0.002465 -0.004266 -0.006002 0.007765 0.004451 -0.007729 -0.000659 -0.003808 0.005634 -0.009582 0.000622 0.008960 1.549091 1.219951 -0.022927 0.167998 1.277910 0.161125 2.149412 0.000008 19 H 3.358396 7.747248 5.311419 0.399342 0.544090 0.32991036E+01 0.26023730E+02 1.154843 1.106839 -1.051984 2.575686 0.999911 2.000082 5.063009 0.557607 1.392530 -0.692265 -0.020969 0.014048 -0.003189 0.025440 -0.004689 0.003430 0.000413 0.016715 -0.012539 -0.007983 -0.004320 0.012303 1.173912 1.578353 0.028352 0.091908 0.946508 -0.007688 0.996873 0.000016 20 H 4.936740 7.044533 5.045848 0.393197 0.615015 0.39596417E+01 0.32962686E+02 1.276784 1.228962 -1.318545 2.415098 0.999281 2.287746 6.111575 0.514383 1.430383 -0.681997 0.014415 -0.003738 -0.009883 0.017873 -0.006068 0.001508 0.007469 -0.009162 0.007747 -0.010831 -0.000318 0.011150 1.292717 1.301481 -0.279870 -0.180138 1.401965 0.187778 1.174705 0.000013 21 H 4.627527 8.336057 5.023717 0.383375 0.424517 0.24972709E+01 0.18972038E+02 1.074489 1.034422 -1.215628 2.457717 0.999869 2.407745 6.641048 0.501760 1.606798 -0.646883 0.004362 0.005219 -0.006100 0.009136 -0.000815 0.005022 0.006512 0.013298 0.008192 -0.011605 0.001670 0.009935 1.093275 0.973809 0.106950 -0.101048 1.241196 -0.212627 1.064820 0.000005 22 H 4.579699 7.917303 6.506488 0.392181 0.759616 0.51344194E+01 0.46168511E+02 1.504474 1.418389 -1.865788 2.106247 0.996289 2.909899 8.406413 0.463576 1.469367 -0.669243 0.003429 0.003538 0.006002 0.007765 0.004786 0.001481 -0.007614 -0.001447 0.005634 -0.009582 0.000622 0.008960 1.549088 1.285636 -0.004243 0.109015 1.212221 0.205669 2.149408 0.000008 23 C -0.703314 8.467918 9.955148 0.625527 23.495377 0.26111997E+03 0.55055125E+04 7.809836 5.872657 -0.420119 1.914368 0.998865 23.088164 66.783675 0.586527 0.495291 -1.000312 -0.046714 0.002230 -0.035339 0.058617 -0.023669 -0.076040 0.025627 0.055934 0.214537 -0.072472 -0.051385 0.123858 9.414416 13.055024 0.842733 3.976261 7.998803 -0.531278 7.189422 0.000003 24 C 0.644730 8.733439 10.574703 -0.032769 44.057697 0.47366221E+03 0.11345907E+05 10.918556 7.298762 -0.288684 1.902442 0.998609 28.400839 81.681217 0.606282 0.421756 -1.063726 0.039983 -0.004345 0.015660 0.043160 -0.006191 0.005594 -0.017377 -0.059981 -0.059034 -0.026811 -0.018567 0.045379 14.347256 23.125384 1.817620 1.424252 5.628247 1.160798 14.288138 0.000005 25 C 1.730046 8.754659 9.714253 -0.133526 43.123650 0.49559108E+03 0.12098267E+05 10.803476 7.501358 -0.146782 1.910677 0.999156 31.173869 92.795379 0.589276 0.425782 -1.053131 0.005821 0.011650 0.027224 0.030179 0.006720 0.013490 -0.001513 -0.060661 0.010589 -0.037340 0.008038 0.029301 13.775554 24.048701 1.740328 -1.465791 5.515192 0.796588 11.762768 0.000019 26 C 3.704066 -0.015239 0.881032 -0.067651 45.360482 0.47905799E+03 0.11490920E+05 11.072796 7.296867 -0.041356 1.975751 0.999434 28.656920 82.082193 0.612665 0.416789 -1.068439 0.038658 -0.021555 -0.024819 0.050745 0.005064 -0.000448 -0.010580 -0.026280 -0.030137 -0.013847 -0.008643 0.022490 14.740113 23.297339 1.297290 -3.455319 5.484843 0.741976 15.438158 0.000006 27 C 2.576404 -0.005197 1.872386 0.593618 24.491365 0.25636150E+03 0.53532492E+04 7.829700 5.697656 -0.098772 2.014916 0.999483 22.838336 64.665863 0.617690 0.474866 -1.016024 -0.050020 -0.029949 0.025454 0.063614 0.019019 0.018617 0.022609 -0.146305 -0.177151 -0.071927 -0.036877 0.108805 9.560660 13.452445 -0.254040 -2.745794 4.215854 -0.551055 11.013681 0.000010 28 C -1.717526 7.124989 6.643036 0.625527 23.495393 0.26112019E+03 0.55055179E+04 7.809838 5.872658 -0.420119 1.914368 0.998865 23.088164 66.783668 0.586527 0.495291 -1.000312 -0.014925 0.044321 0.035339 0.058617 -0.034845 0.045453 -0.066127 -0.022646 0.214536 -0.072472 -0.051385 0.123857 9.414420 7.933733 -0.613978 -1.598871 13.120106 3.679202 7.189422 0.000004 29 C -1.604105 5.755734 6.023481 -0.032769 44.057698 0.47366207E+03 0.11345903E+05 10.918556 7.298760 -0.288684 1.902442 0.998609 28.400845 81.681237 0.606282 0.421756 -1.063726 0.015119 -0.037269 -0.015660 0.043160 0.010519 -0.018244 0.000626 0.057519 -0.059034 -0.026812 -0.018567 0.045379 14.347256 5.981312 -3.058877 0.726852 22.772315 1.687485 14.288139 0.000005 30 C -1.327585 4.706022 6.883931 -0.133526 43.123621 0.49559064E+03 0.12098254E+05 10.803470 7.501353 -0.146781 1.910677 0.999156 31.173861 92.795336 0.589276 0.425782 -1.053132 -0.009613 -0.008786 -0.027224 0.030179 0.021677 -0.005146 0.012562 0.044507 0.010589 -0.037340 0.008038 0.029301 13.775545 5.986509 -3.397323 1.167220 23.577363 -1.191937 11.762764 0.000019 31 C -1.709436 5.510400 4.651696 -0.067650 45.360479 0.47905784E+03 0.11490915E+05 11.072794 7.296865 -0.041355 1.975751 0.999434 28.656915 82.082160 0.612666 0.416789 -1.068439 0.031309 -0.031286 0.024819 0.050745 0.011222 -0.010053 -0.003326 0.017014 -0.030136 -0.013847 -0.008643 0.022490 14.740112 6.135366 -3.584304 1.659012 22.646810 -3.120500 15.438159 0.000007 32 C 7.558989 6.592290 3.660342 0.593618 24.491377 0.25636156E+03 0.53532508E+04 7.829702 5.697657 -0.098772 2.014915 0.999483 22.838343 64.665889 0.617690 0.474866 -1.016024 0.015121 0.056305 -0.025454 0.063614 0.054672 0.016653 0.024092 0.104383 -0.177151 -0.071927 -0.036877 0.108804 9.560664 5.040930 -2.646634 0.221193 12.627374 -2.791800 11.013687 0.000010 33 C 7.437735 0.449192 1.110308 0.625527 23.495379 0.26112002E+03 0.55055138E+04 7.809836 5.872657 -0.420119 1.914367 0.998865 23.088169 66.783694 0.586527 0.495291 -1.000312 0.046714 -0.002230 0.035339 0.058617 -0.023669 -0.076040 0.025627 0.055933 0.214536 -0.072472 -0.051385 0.123858 9.414416 13.055023 0.842732 3.976260 7.998804 -0.531279 7.189422 0.000004 34 C 6.089691 0.183671 0.490753 -0.032770 44.057806 0.47366350E+03 0.11345946E+05 10.918575 7.298773 -0.288686 1.902441 0.998609 28.400871 81.681338 0.606281 0.421756 -1.063726 -0.039983 0.004346 -0.015660 0.043160 -0.006191 0.005594 -0.017377 -0.059980 -0.059034 -0.026811 -0.018567 0.045379 14.347285 23.125440 1.817625 1.424258 5.628256 1.160800 14.288159 0.000005 35 C 5.004375 0.162451 1.351203 -0.133520 43.123388 0.49558773E+03 0.12098163E+05 10.803426 7.501326 -0.146774 1.910681 0.999156 31.173769 92.794950 0.589278 0.425782 -1.053132 -0.005821 -0.011650 -0.027224 0.030179 0.006720 0.013490 -0.001513 -0.060661 0.010589 -0.037340 0.008038 0.029301 13.775483 24.048563 1.740319 -1.465776 5.515169 0.796586 11.762716 0.000019 36 C 5.653152 -0.288488 10.184424 -0.067645 45.360187 0.47905468E+03 0.11490817E+05 11.072739 7.296834 -0.041346 1.975755 0.999434 28.656816 82.081734 0.612668 0.416788 -1.068439 -0.038658 0.021555 0.024819 0.050745 0.005065 -0.000448 -0.010579 -0.026279 -0.030136 -0.013847 -0.008643 0.022490 14.740031 23.297202 1.297283 -3.455293 5.484818 0.741973 15.438074 0.000007 37 C 4.158017 8.922307 9.193070 0.593617 24.491386 0.25636177E+03 0.53532562E+04 7.829705 5.697660 -0.098772 2.014915 0.999483 22.838347 64.665904 0.617690 0.474866 -1.016024 0.050020 0.029949 -0.025454 0.063614 0.019019 0.018617 0.022609 -0.146305 -0.177151 -0.071927 -0.036877 0.108805 9.560667 13.452457 -0.254040 -2.745797 4.215857 -0.551056 11.013687 0.000010 38 C 8.451947 1.792121 4.422420 0.625527 23.495396 0.26112024E+03 0.55055195E+04 7.809840 5.872659 -0.420120 1.914367 0.998865 23.088173 66.783711 0.586527 0.495291 -1.000312 0.014925 -0.044322 -0.035339 0.058617 -0.034845 0.045453 -0.066128 -0.022646 0.214537 -0.072472 -0.051385 0.123858 9.414422 7.933735 -0.613978 -1.598872 13.120108 3.679202 7.189423 0.000004 39 C 8.338526 3.161376 5.041975 -0.032770 44.057793 0.47366317E+03 0.11345937E+05 10.918572 7.298770 -0.288686 1.902441 0.998609 28.400873 81.681343 0.606282 0.421756 -1.063726 -0.015119 0.037269 0.015660 0.043160 0.010519 -0.018244 0.000626 0.057518 -0.059034 -0.026811 -0.018567 0.045378 14.347281 5.981321 -3.058885 0.726852 22.772365 1.687490 14.288157 0.000004 40 C 8.062006 4.211088 4.181525 -0.133521 43.123419 0.49558802E+03 0.12098173E+05 10.803431 7.501329 -0.146776 1.910680 0.999156 31.173785 92.795017 0.589278 0.425782 -1.053132 0.009614 0.008786 0.027224 0.030179 0.021677 -0.005146 0.012562 0.044506 0.010589 -0.037340 0.008039 0.029301 13.775492 5.986488 -3.397307 1.167215 23.577262 -1.191926 11.762725 0.000019 41 C -1.142743 3.406710 6.413760 -0.067645 45.360221 0.47905497E+03 0.11490826E+05 11.072743 7.296836 -0.041347 1.975755 0.999434 28.656824 82.081757 0.612668 0.416788 -1.068440 -0.031309 0.031286 -0.024819 0.050745 0.011222 -0.010053 -0.003325 0.017014 -0.030136 -0.013847 -0.008643 0.022489 14.740039 6.135341 -3.584284 1.659003 22.646691 -3.120479 15.438087 0.000006 42 C -0.824568 2.324820 7.405114 0.593618 24.491389 0.25636174E+03 0.53532553E+04 7.829705 5.697659 -0.098773 2.014915 0.999483 22.838349 64.665910 0.617690 0.474866 -1.016024 -0.015121 -0.056305 0.025454 0.063614 0.054672 0.016653 0.024092 0.104383 -0.177151 -0.071927 -0.036877 0.108805 9.560668 5.040932 -2.646635 0.221193 12.627380 -2.791801 11.013692 0.000010 43 O 1.374309 0.242162 9.371777 -0.620786 38.026777 0.59668507E+03 0.14757932E+05 9.005833 7.547566 0.202231 2.091341 0.996289 29.094079 78.180625 0.691713 0.358014 -1.137049 0.001136 -0.052273 0.009961 0.053226 -0.057878 -0.006048 -0.026286 0.015420 0.055634 -0.073861 0.019515 0.054346 10.322903 12.206514 -3.396293 4.770243 8.949627 -2.370875 9.812567 0.000018 44 O -1.159157 7.320280 9.962341 -0.587591 31.460252 0.51559763E+03 0.12253228E+05 7.823789 6.991716 0.744247 2.283599 0.996808 27.790964 72.391281 0.724901 0.355540 -1.142916 0.003476 0.035624 -0.017902 0.040021 0.049360 -0.082847 0.039790 -0.048494 0.116512 -0.125419 0.034337 0.091082 8.320301 8.126023 3.112397 0.415635 10.405698 0.294476 6.429183 0.000013 45 O 0.196413 9.061635 3.075643 -0.592066 33.039730 0.50621821E+03 0.11965949E+05 8.064972 6.898724 0.730243 2.273331 0.997756 27.811385 72.067536 0.734963 0.352558 -1.146214 -0.010247 -0.036155 -0.042010 0.056366 0.030721 0.011184 -0.004052 -0.159049 0.111746 -0.104846 0.038088 0.066758 8.807261 7.363950 0.130670 -0.891125 5.124909 -0.563469 13.932925 0.000026 46 O 1.409220 0.174906 1.411399 -0.578560 40.324729 0.62338942E+03 0.15550572E+05 9.385882 7.748814 0.149872 2.100330 0.993775 28.116026 75.280393 0.679793 0.361195 -1.137275 0.017403 -0.039884 0.003472 0.043654 -0.011335 0.035615 0.012125 0.050234 -0.117004 -0.056724 -0.001678 0.058402 10.994850 17.678537 -0.921420 -0.938332 5.864892 -0.588586 9.441121 0.000011 47 O 6.762804 7.377119 7.226407 -0.620786 38.026782 0.59668548E+03 0.14757944E+05 9.005834 7.547569 0.202232 2.091341 0.996289 29.094082 78.180631 0.691713 0.358014 -1.137049 0.050589 0.013209 -0.009961 0.053226 -0.053272 -0.023629 -0.013009 0.047811 0.055634 -0.073860 0.019515 0.054346 10.322903 10.980888 -3.744912 -3.585506 10.175252 3.939593 9.812567 0.000017 48 O -0.738389 7.877423 6.635843 -0.587591 31.460264 0.51559784E+03 0.12253234E+05 7.823790 6.991717 0.744248 2.283599 0.996808 27.790970 72.391298 0.724901 0.355540 -1.142916 -0.033315 -0.013090 0.017902 0.040021 0.054732 0.060939 -0.068800 -0.010723 0.116512 -0.125419 0.034337 0.091082 8.320303 8.596995 3.246364 0.169528 9.934731 0.480343 6.429185 0.000013 49 O -1.813053 6.400882 2.457085 -0.592066 33.039718 0.50621784E+03 0.11965938E+05 8.064971 6.898721 0.730244 2.273332 0.997756 27.811375 72.067504 0.734963 0.352558 -1.146214 0.031973 0.019747 0.042010 0.056365 0.067976 -0.006957 0.009649 0.102902 0.111746 -0.104846 0.038088 0.066758 8.807261 5.223730 -0.478099 -0.298166 7.265125 -1.011286 13.932926 0.000026 50 O 7.066427 7.665667 4.121329 -0.578560 40.324772 0.62339020E+03 0.15550597E+05 9.385890 7.748820 0.149872 2.100329 0.993775 28.116041 75.280454 0.679793 0.361196 -1.137275 0.043124 -0.005827 -0.003472 0.043654 -0.022857 0.001918 0.037573 -0.030783 -0.117004 -0.056724 -0.001678 0.058402 10.994860 7.234114 -3.892266 -0.309411 16.309338 -1.063565 9.441128 0.000011 51 O 5.360112 8.674948 1.693679 -0.620786 38.026787 0.59668529E+03 0.14757939E+05 9.005834 7.547567 0.202230 2.091340 0.996289 29.094086 78.180648 0.691713 0.358014 -1.137049 -0.001136 0.052273 -0.009961 0.053226 -0.057878 -0.006048 -0.026286 0.015421 0.055634 -0.073861 0.019515 0.054346 10.322904 12.206515 -3.396294 4.770244 8.949629 -2.370876 9.812569 0.000018 52 O 7.893578 1.596830 1.103115 -0.587591 31.460256 0.51559770E+03 0.12253230E+05 7.823790 6.991717 0.744247 2.283599 0.996808 27.790965 72.391288 0.724901 0.355540 -1.142916 -0.003476 -0.035624 0.017902 0.040021 0.049360 -0.082847 0.039791 -0.048494 0.116512 -0.125419 0.034337 0.091082 8.320302 8.126023 3.112398 0.415635 10.405699 0.294476 6.429184 0.000013 53 O 6.538008 -0.144525 7.989813 -0.592066 33.039741 0.50621846E+03 0.11965957E+05 8.064975 6.898726 0.730242 2.273331 0.997756 27.811387 72.067553 0.734963 0.352558 -1.146214 0.010247 0.036156 0.042010 0.056366 0.030721 0.011184 -0.004052 -0.159049 0.111746 -0.104846 0.038088 0.066758 8.807264 7.363954 0.130671 -0.891124 5.124910 -0.563470 13.932927 0.000026 54 O 5.325201 8.742204 9.654057 -0.578560 40.324737 0.62338965E+03 0.15550579E+05 9.385884 7.748816 0.149872 2.100329 0.993775 28.116031 75.280416 0.679793 0.361196 -1.137275 -0.017403 0.039884 -0.003472 0.043654 -0.011335 0.035615 0.012125 0.050234 -0.117004 -0.056724 -0.001678 0.058402 10.994851 17.678536 -0.921420 -0.938330 5.864893 -0.588586 9.441123 0.000011 55 O -0.028383 1.539991 3.839049 -0.620786 38.026801 0.59668582E+03 0.14757955E+05 9.005837 7.547571 0.202229 2.091340 0.996289 29.094088 78.180660 0.691712 0.358014 -1.137049 -0.050589 -0.013209 0.009961 0.053226 -0.053272 -0.023629 -0.013009 0.047811 0.055634 -0.073861 0.019515 0.054346 10.322907 10.980894 -3.744914 -3.585508 10.175257 3.939595 9.812570 0.000017 56 O 7.472810 1.039687 4.429613 -0.587591 31.460295 0.51559851E+03 0.12253254E+05 7.823798 6.991724 0.744244 2.283598 0.996808 27.790979 72.391348 0.724900 0.355540 -1.142916 0.033314 0.013090 -0.017902 0.040021 0.054732 0.060939 -0.068800 -0.010722 0.116513 -0.125420 0.034337 0.091083 8.320311 8.597003 3.246367 0.169528 9.934741 0.480344 6.429191 0.000013 57 O 8.547474 2.516228 8.608371 -0.592066 33.039737 0.50621821E+03 0.11965950E+05 8.064975 6.898725 0.730243 2.273331 0.997756 27.811382 72.067535 0.734963 0.352558 -1.146214 -0.031973 -0.019747 -0.042010 0.056365 0.067976 -0.006957 0.009649 0.102902 0.111746 -0.104846 0.038088 0.066758 8.807264 5.223733 -0.478099 -0.298166 7.265130 -1.011286 13.932931 0.000026 58 O -0.332006 1.251443 6.944127 -0.578560 40.324767 0.62339019E+03 0.15550596E+05 9.385889 7.748820 0.149872 2.100329 0.993775 28.116041 75.280456 0.679793 0.361196 -1.137275 -0.043124 0.005827 0.003472 0.043654 -0.022857 0.001918 0.037573 -0.030783 -0.117004 -0.056724 -0.001678 0.058402 10.994858 7.234114 -3.892264 -0.309412 16.309331 -1.063563 9.441129 0.000011 59 N 6.311917 6.425687 -0.022131 -0.742464 23.018346 0.37178226E+03 0.82384402E+04 6.403111 5.852456 0.326580 2.177246 0.993330 27.760252 72.568189 0.800075 0.345477 -1.137652 -0.030316 -0.030628 0.047866 0.064407 0.015732 -0.010067 -0.005249 0.009547 -0.073237 -0.026819 -0.004103 0.030922 6.582766 5.695420 -0.614765 0.369303 6.732624 -0.150798 7.320256 0.000037 60 N 2.395465 1.239875 5.554859 -0.742465 23.018338 0.37178211E+03 0.82384363E+04 6.403111 5.852456 0.326580 2.177246 0.993330 27.760255 72.568198 0.800075 0.345477 -1.137652 0.021165 0.037539 -0.047866 0.064407 0.010865 -0.002294 -0.011119 -0.024678 -0.073237 -0.026819 -0.004103 0.030923 6.582765 6.978538 -0.249790 -0.246080 5.449501 0.313952 7.320257 0.000037 61 N 0.651886 2.795150 0.022131 -0.742464 23.018345 0.37178226E+03 0.82384402E+04 6.403111 5.852455 0.326580 2.177246 0.993330 27.760252 72.568187 0.800075 0.345477 -1.137652 0.030316 0.030628 -0.047866 0.064407 0.015732 -0.010067 -0.005249 0.009547 -0.073237 -0.026819 -0.004103 0.030922 6.582766 5.695419 -0.614765 0.369303 6.732624 -0.150798 7.320255 0.000037 62 N 4.338956 7.677235 5.510597 -0.742466 23.018347 0.37178235E+03 0.82384429E+04 6.403112 5.852458 0.326580 2.177246 0.993330 27.760260 72.568212 0.800075 0.345477 -1.137652 -0.021165 -0.037539 0.047866 0.064407 0.010865 -0.002294 -0.011119 -0.024678 -0.073237 -0.026819 -0.004103 0.030923 6.582767 6.978540 -0.249789 -0.246080 5.449502 0.313952 7.320258 0.000037 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000895 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= 30222 The rms potential error without charges in kcal/mol is= 6.41539 The rms potential error with partial charges in kcal/mol is= 0.74480 The RRMSE value at monopole order= 0.11610 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72417 The RRMSE value at monopole order with cloud penetration is= 0.11288 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33096 The RRMSE value at dipole order= 0.05159 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33454 The RRMSE value at dipole order with cloud penetration= 0.05215 ****************************************************** 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.