284 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.458000 0.000000 0.000000 }, { 6.229013 16.041996 0.000000 }, { 6.228998 2.029657 27.620986 }] Zn 19.515467 15.536294 22.875977 0.954950 Zn 14.199758 7.431572 7.077049 1.056919 Zn 11.629547 6.500467 9.065484 0.954856 Zn 16.945258 16.467399 20.887542 1.058143 Zn 13.286464 11.571186 18.555502 0.954856 Zn 7.970753 1.604254 6.733444 1.058143 Zn 5.400544 2.535359 4.745009 0.954950 Zn 10.716253 10.640081 20.543937 1.056919 H 16.012266 2.302341 21.005760 0.108283 H 17.194532 3.995399 19.900920 0.125755 H 13.695081 5.385076 18.356907 0.139173 H 12.543961 3.675386 19.475557 0.113477 H 18.004304 6.057135 18.923138 0.089991 H 5.401790 4.930783 17.785153 0.098134 H 16.584097 12.717221 18.981142 0.116678 H 16.586587 10.607265 18.036504 0.126351 H 19.836879 9.626269 20.273804 0.124522 H 19.810718 11.758684 21.218441 0.113126 H 8.604743 4.478587 11.871500 0.113471 H 7.274228 4.225035 13.813255 0.134076 H 8.804073 7.681914 15.208115 0.117224 H 10.038661 7.936684 13.282932 0.112804 H 13.843333 6.362413 12.205714 0.123660 H 14.994452 6.329101 14.219284 0.129095 H 5.730685 8.018732 12.412871 0.129219 H 17.047532 8.015940 10.388253 0.106204 H 15.991092 6.786072 16.006361 0.096376 H 16.977765 5.583972 15.605857 0.098629 H 7.392580 6.842899 17.456463 0.096241 H 7.069919 7.700583 16.138942 0.090088 H 16.490659 8.270360 17.823822 0.101305 H 17.492283 8.923124 16.752128 0.100203 H 8.903739 9.308510 7.195267 0.107930 H 7.721477 11.001569 6.090427 0.126098 H 11.220930 12.391246 4.546414 0.139641 H 12.372048 10.681556 5.665064 0.113885 H 6.911708 13.063304 5.112645 0.090365 H 7.056220 11.936953 3.974660 0.098533 H 14.560913 3.681395 5.170649 0.117524 H 2.100420 1.571438 4.226011 0.126680 H 11.308126 0.590442 6.463311 0.123482 H 11.334290 2.722857 7.407948 0.112183 H 22.540267 13.514414 25.681993 0.113954 H 5.183783 11.231204 0.002762 0.132790 H 16.111943 14.688083 1.397622 0.117772 H 21.106354 16.972511 27.093425 0.113040 H 17.301679 15.398240 26.016207 0.124185 H 9.921562 13.335270 0.408791 0.128626 H 12.956330 17.054559 26.223364 0.128742 H 14.097483 17.051767 24.198746 0.106118 H 8.924922 13.792242 2.195868 0.096293 H 7.938248 12.590142 1.795364 0.098124 H 17.523434 13.849069 3.645970 0.096305 H 17.846097 14.706753 2.328449 0.090133 H 8.425357 15.276529 4.013329 0.101655 H 7.423735 15.929294 2.941635 0.099308 H 16.012272 8.763143 20.425719 0.107930 H 17.194534 7.070084 21.530559 0.126098 H 13.695081 5.680407 23.074572 0.139641 H 12.543963 7.390097 21.955922 0.113885 H 18.004303 5.008349 22.508341 0.090365 H 17.859791 6.134700 23.646326 0.098533 H 10.355098 14.390258 22.450337 0.117524 H 22.815591 16.500215 23.394975 0.126680 H 13.607885 17.481211 21.157675 0.123482 H 13.581721 15.348796 20.213038 0.112183 H 2.375744 4.557239 1.938993 0.113954 H 13.503230 4.810792 -0.002762 0.132790 H 8.804068 3.383570 26.223364 0.117772 H 3.809657 1.099142 0.527561 0.113040 H 7.614332 2.673413 1.604779 0.124185 H 14.994449 4.736383 27.212195 0.128626 H 11.959681 1.017094 1.397622 0.128743 H 10.818528 1.019886 3.422240 0.106118 H 15.991089 4.279411 25.425118 0.096293 H 16.977763 5.481511 25.825622 0.098124 H 7.392577 4.222584 23.975016 0.096305 H 7.069914 3.364900 25.292537 0.090133 H 16.490654 2.795124 23.607657 0.101655 H 17.492276 2.142359 24.679351 0.099308 H 8.903745 15.769312 6.615226 0.108283 H 7.721479 14.076254 7.720066 0.125756 H 11.220930 12.686577 9.264079 0.139173 H 12.372050 14.396267 8.145429 0.113478 H 6.911707 12.014518 8.697848 0.089991 H 7.056221 13.140870 9.835833 0.098134 H 8.331914 5.354432 8.639844 0.116678 H 8.329424 7.464388 9.584482 0.126351 H 5.079132 8.445384 7.347182 0.124522 H 5.105293 6.312969 6.402545 0.113126 H 16.311268 13.593066 15.749486 0.113471 H 17.641783 13.846618 13.807731 0.134076 H 16.111938 10.389739 12.412871 0.117224 H 14.877350 10.134969 14.338054 0.112804 H 11.072678 11.709240 15.415272 0.123660 H 9.921559 11.742552 13.401702 0.129095 H 19.185326 10.052921 15.208115 0.129219 H 7.868479 10.055713 17.232733 0.106204 H 8.924919 11.285581 11.614625 0.096376 H 7.938246 12.487681 12.015129 0.098629 H 17.523431 11.228754 10.164523 0.096241 H 17.846092 10.371070 11.482044 0.090088 H 8.425352 9.801293 9.797164 0.101305 H 7.423728 9.148529 10.868858 0.100203 C 13.399823 1.738364 21.028409 0.632161 C 14.163500 2.835202 20.354457 -0.069510 C 15.543846 2.928365 20.467427 -0.056303 C 16.252707 3.923847 19.804799 -0.245610 C 15.552569 4.812102 18.999371 0.281284 C 14.167239 4.750802 18.885573 -0.215363 C 13.487031 3.741495 19.560906 -0.082037 C 17.542112 5.819911 18.080974 -0.065450 C 17.808714 6.875905 17.001822 0.076932 C 18.245995 13.833411 20.760209 0.631403 C 18.213603 12.469407 20.177959 -0.069500 C 17.250600 12.090327 19.239122 -0.048907 C 17.245616 10.837475 18.680625 -0.225380 C 18.196160 9.914810 19.054890 0.271823 C 19.176605 10.256909 20.012233 -0.226946 C 19.162902 11.526961 20.564653 -0.080870 C 10.291558 6.439167 11.130429 0.568265 C 9.430709 6.240677 12.389393 -0.055176 C 8.630905 5.142143 12.551252 -0.090789 C 7.842313 4.980202 13.711610 -0.228224 C 7.919553 5.941140 14.689945 0.273671 C 8.745520 7.026253 14.522286 -0.233447 C 9.481788 7.173595 13.383749 -0.075880 C 14.592060 7.156311 9.799650 0.632451 C 14.730343 6.698368 12.245488 -0.052904 C 15.406812 6.689381 13.443963 -0.238635 C 16.691232 7.206659 13.517158 0.288270 C 17.300429 7.684721 12.371163 -0.221161 C 16.622714 7.680690 11.167993 -0.080244 C 16.932917 6.552045 15.808043 -0.072000 C 6.843183 6.873475 16.634739 -0.066169 C 17.425009 8.272615 17.494304 -0.071139 C 15.334557 7.194285 11.087064 -0.070778 C 11.516181 8.744534 7.217916 0.631928 C 10.752507 9.841371 6.543964 -0.069951 C 9.372161 9.934534 6.656934 -0.055903 C 8.663301 10.930017 5.994306 -0.245184 C 9.363442 11.818272 5.188878 0.279351 C 10.748771 11.756971 5.075080 -0.214607 C 11.428977 10.747664 5.750413 -0.083424 C 7.373900 12.826081 4.270481 -0.067620 C 7.107300 13.882074 3.191329 0.076400 C 12.899016 4.797585 6.949716 0.630610 C 12.931406 3.433581 6.367466 -0.070280 C 13.894409 3.054501 5.428629 -0.050410 C 13.899391 1.801649 4.870132 -0.224505 C 12.948845 0.878983 5.244397 0.270572 C 11.968401 1.221083 6.201740 -0.226405 C 11.982106 2.491134 6.754160 -0.077624 C 20.853455 15.474993 24.940922 0.568807 C 21.714303 15.276503 26.199886 -0.053213 C 22.514106 14.177970 26.361745 -0.091440 C 10.844697 14.016029 27.522103 -0.226455 C 16.996460 12.947310 0.879452 0.272319 C 16.170495 14.032423 0.711793 -0.232868 C 21.663226 16.209422 27.194242 -0.077143 C 16.552955 16.192138 23.610143 0.632795 C 16.414670 15.734195 26.055981 -0.054700 C 15.738201 15.725207 27.254456 -0.237838 C 14.453781 16.242486 27.327651 0.288178 C 13.844585 16.720547 26.181656 -0.220582 C 14.522301 16.716516 24.978486 -0.080713 C 7.983097 13.558214 1.997550 -0.070581 C 18.072831 13.879644 2.824246 -0.065757 C 7.491007 15.278785 3.683811 -0.070074 C 15.810458 16.230112 24.897557 -0.069566 C 13.399830 9.327119 20.403070 0.631928 C 14.163504 8.230282 21.077022 -0.069951 C 15.543850 8.137119 20.964052 -0.055903 C 16.252710 7.141636 21.626680 -0.245184 C 15.552569 6.253381 22.432108 0.279351 C 14.167240 6.314682 22.545906 -0.214607 C 13.487034 7.323989 21.870573 -0.083424 C 17.542111 5.245572 23.350505 -0.067620 C 17.808711 4.189579 24.429657 0.076400 C 12.016995 13.274068 20.671270 0.630610 C 11.984605 14.638072 21.253520 -0.070280 C 11.021602 15.017152 22.192357 -0.050410 C 11.016620 16.270004 22.750854 -0.224505 C 11.967166 17.192670 22.376589 0.270572 C 12.947610 16.850570 21.419246 -0.226405 C 12.933905 15.580519 20.866826 -0.077625 C 4.062556 2.596660 2.680064 0.568807 C 3.201708 2.795150 1.421100 -0.053213 C 2.401905 3.893683 1.259241 -0.091440 C 1.613314 4.055624 0.098883 -0.226455 C 7.919551 5.124343 26.741534 0.272319 C 8.745516 4.039230 26.909193 -0.232868 C 3.252785 1.862231 0.426744 -0.077143 C 8.363056 1.879515 4.010843 0.632795 C 8.501341 2.337458 1.565005 -0.054700 C 9.177810 2.346446 0.366530 -0.237837 C 10.462230 1.829167 0.293335 0.288178 C 11.071426 1.351106 1.439330 -0.220582 C 10.393710 1.355137 2.642500 -0.080713 C 16.932914 4.513439 25.623436 -0.070581 C 6.843180 4.192009 24.796740 -0.065758 C 17.425004 2.792868 23.937175 -0.070074 C 9.105553 1.841541 2.723429 -0.069566 C 11.516188 16.333289 6.592577 0.632161 C 10.752511 15.236451 7.266529 -0.069510 C 9.372165 15.143288 7.153559 -0.056303 C 8.663304 14.147806 7.816187 -0.245610 C 9.363442 13.259551 8.621615 0.281284 C 10.748772 13.320851 8.735413 -0.215363 C 11.428980 14.330158 8.060080 -0.082037 C 7.373899 12.251742 9.540012 -0.065451 C 7.107297 11.195748 10.619164 0.076932 C 6.670016 4.238242 6.860777 0.631403 C 6.702408 5.602246 7.443027 -0.069500 C 7.665411 5.981326 8.381864 -0.048907 C 7.670395 7.234178 8.940361 -0.225380 C 6.719851 8.156843 8.566096 0.271823 C 5.739406 7.814744 7.608753 -0.226946 C 5.753109 6.544692 7.056333 -0.080870 C 14.624453 11.632486 16.490557 0.568265 C 15.485302 11.830976 15.231593 -0.055176 C 16.285106 12.929510 15.069734 -0.090789 C 17.073698 13.091451 13.909376 -0.228224 C 16.996458 12.130513 12.931041 0.273671 C 16.170491 11.045400 13.098700 -0.233447 C 15.434223 10.898058 14.237237 -0.075880 C 10.323951 10.915342 17.821336 0.632451 C 10.185668 11.373285 15.375498 -0.052904 C 9.509199 11.382272 14.177023 -0.238635 C 8.224779 10.864994 14.103828 0.288270 C 7.615582 10.386932 15.249823 -0.221161 C 8.293297 10.390963 16.452993 -0.080244 C 7.983094 11.519608 11.812943 -0.072000 C 18.072828 11.198178 10.986247 -0.066169 C 7.491002 9.799038 10.126682 -0.071139 C 9.581454 10.877368 16.533922 -0.070778 O 19.177854 14.100551 21.555417 -0.545029 O 20.256221 16.977822 21.779976 -0.539008 O 18.314386 8.643879 18.551635 -0.207046 O 13.453025 6.621475 9.804069 -0.583390 O 15.145071 7.625675 8.773254 -0.576363 O 7.123487 5.721678 15.816329 -0.230237 O 10.872101 7.523735 10.981552 -0.574811 O 17.406571 7.318210 14.672820 -0.198141 O 12.156515 1.699063 20.803574 -0.616945 O 10.375026 5.510756 10.313124 -0.553572 O 17.334070 14.654551 20.386221 -0.605509 O 16.125264 5.811435 18.269073 -0.200597 O 11.967158 5.064725 7.744924 -0.544984 O 10.888796 7.941995 7.969483 -0.539423 O 19.059631 15.650049 4.741142 -0.207348 O 17.691989 15.657301 23.614562 -0.583502 O 15.999945 16.661502 22.583747 -0.576779 O 5.334526 12.727848 2.005836 -0.230594 O 20.272914 16.559561 24.792045 -0.575168 O 7.509445 14.324379 0.862327 -0.198476 O 12.759490 8.705233 6.993081 -0.615318 O 20.769986 14.546582 24.123617 -0.554749 O 13.810942 5.618725 6.575728 -0.604573 O 8.790748 12.817604 4.458580 -0.198706 O 12.948853 13.006928 19.876062 -0.544984 O 14.027215 10.129658 19.651503 -0.539423 O 5.856380 2.421604 22.879844 -0.207348 O 7.224022 2.414352 4.006424 -0.583502 O 8.916066 1.410151 5.037239 -0.576779 O 7.123485 5.343805 25.615150 -0.230594 O 4.643097 1.512092 2.828941 -0.575168 O 17.406566 3.747274 26.758659 -0.198476 O 12.156521 9.366420 20.627905 -0.615318 O 4.146025 3.525071 3.497369 -0.554749 O 11.105069 12.452928 21.045258 -0.604573 O 16.125263 5.254049 23.162406 -0.198706 O 5.738157 3.971102 6.065569 -0.545029 O 4.659790 1.093831 5.841010 -0.539008 O 6.601625 9.427774 9.069351 -0.207046 O 11.462986 11.450178 17.816917 -0.583390 O 9.770940 10.445978 18.847732 -0.576363 O 17.792524 12.349975 11.804657 -0.230237 O 14.043910 10.547918 16.639434 -0.574811 O 7.509440 10.753443 12.948166 -0.198141 O 12.759496 16.372590 6.817412 -0.616945 O 14.540985 12.560897 17.307862 -0.553572 O 7.581941 3.417102 7.234765 -0.605509 O 8.790747 12.260218 9.351913 -0.200597 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 19.515467 15.536294 22.875977 0.954950 97.461304 0.17967484E+04 0.56674256E+05 17.575418 14.081251 0.198598 1.933113 0.998876 45.143203 123.238283 0.469225 0.413834 -1.132700 0.024057 -0.031505 0.030328 0.049911 0.021517 -0.089572 0.006555 -0.012687 -0.095684 -0.105786 0.022244 0.083542 22.032531 25.415219 3.764250 3.829730 16.557075 1.986766 24.125298 0.000002 2 Zn 14.199758 7.431572 7.077049 1.056919 67.004533 0.12428959E+04 0.35739223E+05 13.725276 11.709266 0.325451 2.012210 0.998927 41.222244 107.304729 0.514920 0.413672 -1.133268 0.105273 0.059826 -0.113574 0.166014 0.038189 -0.108478 -0.049793 0.020461 0.089153 -0.097484 -0.047927 0.145412 16.015533 17.090875 -2.731601 3.580803 17.028418 1.616429 13.927305 0.000001 3 Zn 11.629547 6.500467 9.065484 0.954856 97.486327 0.17971995E+04 0.56692200E+05 17.578687 14.083187 0.200156 1.933437 0.998860 45.147802 123.255996 0.469183 0.413844 -1.132690 -0.024031 -0.031811 0.030242 0.050040 -0.021431 0.089487 0.006649 -0.014807 -0.096661 -0.106226 0.023416 0.082810 22.038121 25.420918 -3.766983 -3.830489 16.560769 1.985935 24.132677 0.000002 4 Zn 16.945258 16.467399 20.887542 1.058143 66.985987 0.12423561E+04 0.35720513E+05 13.724762 11.708379 0.324043 2.011935 0.998913 41.206634 107.266074 0.514820 0.413789 -1.133166 -0.104309 0.060193 -0.113706 0.165628 -0.037788 0.107653 -0.049530 0.020581 0.088209 -0.096700 -0.047626 0.144326 16.015278 17.092900 2.733534 -3.580719 17.027186 1.615183 13.925747 0.000001 5 Zn 13.286464 11.571186 18.555502 0.954856 97.486321 0.17971993E+04 0.56692194E+05 17.578686 14.083187 0.200156 1.933438 0.998860 45.147800 123.255989 0.469183 0.413844 -1.132690 0.024031 0.031811 -0.030242 0.050040 -0.021431 0.089487 0.006649 -0.014807 -0.096661 -0.106226 0.023416 0.082810 22.038121 25.420917 -3.766982 -3.830489 16.560768 1.985935 24.132676 0.000002 6 Zn 7.970753 1.604254 6.733444 1.058143 66.985992 0.12423562E+04 0.35720517E+05 13.724764 11.708380 0.324043 2.011935 0.998913 41.206634 107.266077 0.514820 0.413789 -1.133166 0.104309 -0.060193 0.113706 0.165628 -0.037788 0.107653 -0.049530 0.020581 0.088209 -0.096700 -0.047626 0.144326 16.015279 17.092902 2.733534 -3.580719 17.027188 1.615183 13.925748 0.000001 7 Zn 5.400544 2.535359 4.745009 0.954950 97.461307 0.17967485E+04 0.56674260E+05 17.575419 14.081251 0.198597 1.933113 0.998876 45.143204 123.238287 0.469225 0.413834 -1.132700 -0.024057 0.031505 -0.030328 0.049911 0.021517 -0.089572 0.006555 -0.012687 -0.095684 -0.105786 0.022244 0.083542 22.032531 25.415219 3.764250 3.829730 16.557075 1.986766 24.125298 0.000002 8 Zn 10.716253 10.640081 20.543937 1.056919 67.004534 0.12428959E+04 0.35739225E+05 13.725276 11.709266 0.325451 2.012210 0.998927 41.222245 107.304732 0.514920 0.413672 -1.133268 -0.105273 -0.059826 0.113574 0.166014 0.038189 -0.108478 -0.049793 0.020461 0.089153 -0.097484 -0.047927 0.145412 16.015533 17.090875 -2.731601 3.580803 17.028418 1.616429 13.927305 0.000001 9 H 16.012266 2.302341 21.005760 0.108283 1.124525 0.80833905E+01 0.80539687E+02 1.858238 1.712695 -1.295423 2.259318 0.993235 3.871195 11.362179 0.451744 1.360811 -0.689653 0.019451 -0.025912 0.021212 0.038726 -0.000777 0.003244 -0.005675 0.003604 -0.007613 -0.007686 0.001179 0.006507 1.967320 1.821242 -0.329350 0.378873 2.137831 -0.588033 1.942887 0.000000 10 H 17.194532 3.995399 19.900920 0.125755 1.124599 0.86702837E+01 0.86703967E+02 1.777172 1.715581 -1.015212 2.397480 0.997876 3.522352 9.898689 0.481149 1.272977 -0.711043 0.035031 -0.001926 0.008744 0.036157 -0.000278 0.004203 -0.011322 0.020179 -0.032930 -0.019839 0.003371 0.016468 1.798428 2.143933 0.125267 0.019879 1.615332 -0.206507 1.636020 -0.000001 11 H 13.695081 5.385076 18.356907 0.139173 1.090758 0.78359387E+01 0.74998872E+02 1.630949 1.546924 -0.868509 2.477966 0.999186 3.100095 8.022006 0.558810 1.145192 -0.743769 -0.021999 0.025297 -0.018652 0.038364 -0.002715 0.005557 -0.014464 0.011049 -0.026580 -0.020213 0.004593 0.015620 1.669007 1.592049 -0.207660 0.202472 1.774869 -0.403170 1.640102 0.000002 12 H 12.543961 3.675386 19.475557 0.113477 1.230452 0.90573413E+01 0.89835881E+02 1.757140 1.653616 -1.019085 2.391070 0.997775 3.320724 8.731581 0.545453 1.132139 -0.746319 -0.040470 -0.000218 -0.005051 0.040785 -0.005371 0.007360 -0.009320 0.018123 -0.021561 -0.015824 -0.002234 0.018058 1.798467 2.390844 0.186883 0.051178 1.565798 -0.124864 1.438760 0.000000 13 H 18.004304 6.057135 18.923138 0.089991 1.409607 0.11719371E+02 0.12529079E+03 2.008581 1.943510 -1.209135 2.291864 0.994646 3.794025 10.721013 0.474014 1.208650 -0.726498 0.014931 0.011424 0.029251 0.034772 -0.003741 0.002212 0.002904 0.020584 0.019067 -0.014633 0.005599 0.009034 2.059612 1.777105 0.199486 0.159359 1.848683 0.036087 2.553046 -0.000000 14 H 5.401790 4.930783 17.785153 0.098134 1.427334 0.11986509E+02 0.12842808E+03 2.009663 1.956102 -1.101921 2.343288 0.995034 3.679229 10.291680 0.477548 1.197076 -0.730758 0.013496 -0.032808 -0.015946 0.038895 -0.000791 0.002823 0.006883 0.001633 -0.033262 -0.014081 0.006680 0.007401 2.034412 1.761255 -0.151586 -0.260959 2.402465 0.005581 1.939516 -0.000003 15 H 16.584097 12.717221 18.981142 0.116678 1.122259 0.83051685E+01 0.82685381E+02 1.805152 1.699868 -1.234888 2.291942 0.995326 3.698028 10.585750 0.471534 1.304707 -0.702226 -0.031009 0.027031 -0.009291 0.042173 -0.007832 0.003389 -0.000047 -0.002385 -0.018478 -0.008291 -0.003007 0.011298 1.848817 1.989246 -0.371501 0.238176 1.961062 0.027495 1.596142 0.000001 16 H 16.586587 10.607265 18.036504 0.126351 0.985810 0.71815615E+01 0.70127908E+02 1.761747 1.660364 -1.489439 2.176259 0.991634 3.938345 11.801803 0.435727 1.439525 -0.673637 -0.028044 -0.003359 -0.020753 0.035049 -0.002852 0.011120 0.005717 -0.001018 -0.012454 -0.015012 0.004570 0.010442 1.835247 1.911375 0.104334 0.431140 1.688244 0.242209 1.906120 0.000001 17 H 19.836879 9.626269 20.273804 0.124522 1.256937 0.94053671E+01 0.94742823E+02 1.826023 1.719905 -1.070853 2.370505 0.996874 3.400201 9.189858 0.515550 1.179409 -0.734270 0.026881 -0.021661 0.008524 0.035559 -0.008882 0.014032 0.002831 -0.005123 -0.015571 -0.019444 0.004525 0.014919 1.868800 2.050199 -0.336775 0.165370 1.948981 -0.094665 1.607219 0.000000 18 H 19.810718 11.758684 21.218441 0.113126 1.251169 0.91174347E+01 0.91391968E+02 1.841266 1.707391 -0.982739 2.408220 0.998219 3.423447 9.316494 0.509620 1.199014 -0.729164 0.026224 0.010998 0.030029 0.041357 -0.004108 0.014799 0.001563 0.004747 0.006960 -0.014541 -0.002186 0.016727 1.924587 2.015403 0.227953 0.492807 1.792857 0.374101 1.965502 -0.000000 19 H 8.604743 4.478587 11.871500 0.113471 1.286545 0.95704094E+01 0.96607835E+02 1.840907 1.725180 -1.006237 2.396412 0.997939 3.388370 9.100346 0.520301 1.166191 -0.738000 -0.001096 -0.029667 -0.028367 0.041062 0.011617 -0.002346 0.009328 -0.018115 -0.001142 -0.017099 -0.000955 0.018054 1.886792 1.507396 0.022589 -0.092799 1.984574 0.503875 2.168407 -0.000003 20 H 7.274228 4.225035 13.813255 0.134076 1.207423 0.89721264E+01 0.88871333E+02 1.755839 1.665581 -0.930164 2.445143 0.998722 3.198566 8.432821 0.533301 1.159492 -0.741121 -0.021127 -0.028767 0.001026 0.035706 0.012867 -0.007287 0.007894 -0.012080 0.002564 -0.019895 0.005349 0.014546 1.768976 1.720210 0.402955 -0.137346 2.067680 -0.060565 1.519038 -0.000012 21 H 8.804073 7.681914 15.208115 0.117224 1.195342 0.89908773E+01 0.90928749E+02 1.856165 1.747339 -1.251870 2.277435 0.995453 3.707289 10.552503 0.475580 1.273455 -0.709420 0.009036 0.023431 0.022271 0.033566 0.013731 -0.003861 0.003690 -0.003408 0.024240 -0.018931 0.009076 0.009855 1.909186 1.626149 0.039919 -0.164547 1.938421 0.522011 2.162987 0.000002 22 H 10.038661 7.936684 13.282932 0.112804 1.218220 0.93610882E+01 0.95061978E+02 1.844986 1.760371 -1.093262 2.356382 0.996726 3.574194 9.997145 0.485861 1.241405 -0.718242 0.023645 0.031187 -0.002871 0.039243 0.010068 -0.001000 0.005861 -0.007701 -0.004752 -0.011807 -0.001087 0.012894 1.859914 1.902766 0.423129 -0.150108 2.029728 -0.030180 1.647247 0.000003 23 H 13.843333 6.362413 12.205714 0.123660 1.148921 0.81858153E+01 0.79795305E+02 1.735646 1.614776 -0.866775 2.473741 0.999072 3.266680 8.739215 0.526014 1.194521 -0.730550 -0.042162 -0.014804 -0.000146 0.044686 0.011854 -0.003424 -0.005406 0.019981 -0.000914 -0.016151 -0.001182 0.017333 1.803880 2.433573 0.338511 0.226907 1.422633 0.040449 1.555436 -0.000000 24 H 14.994452 6.329101 14.219284 0.129095 1.103016 0.80324401E+01 0.77559904E+02 1.653240 1.572362 -0.942877 2.431996 0.998701 3.216671 8.432211 0.549576 1.154221 -0.740369 -0.022324 -0.015053 0.025596 0.037150 0.012731 -0.003389 -0.008307 0.020636 0.013641 -0.020214 0.002487 0.017727 1.678261 1.535947 0.144353 -0.095380 1.379420 -0.261375 2.119416 -0.000001 25 H 5.730685 8.018732 12.412871 0.129219 0.969359 0.70242926E+01 0.67733622E+02 1.707124 1.617665 -1.089607 2.372023 0.995622 3.641908 10.597726 0.454672 1.397030 -0.683511 0.033465 0.010462 0.001013 0.035077 0.007268 0.001005 -0.003103 0.022273 0.015087 -0.016311 0.005526 0.010785 1.765317 2.220364 0.330801 0.008535 1.519831 -0.054470 1.555755 0.000001 26 H 17.047532 8.015940 10.388253 0.106204 1.069532 0.77829890E+01 0.77059389E+02 1.814747 1.694483 -1.337907 2.237855 0.992565 3.935464 11.634128 0.447165 1.383436 -0.684646 0.016023 0.012619 -0.031961 0.037914 0.005856 0.000705 -0.005475 0.010261 0.012693 -0.011669 0.004292 0.007377 1.884047 1.874432 0.257894 -0.393573 1.519025 -0.193290 2.258685 0.000001 27 H 15.991092 6.786072 16.006361 0.096376 1.284914 0.10594443E+02 0.11085756E+03 1.909733 1.865516 -1.138835 2.320747 0.995818 3.758249 10.635993 0.475190 1.231831 -0.720349 -0.038567 0.015396 0.008306 0.042350 -0.006085 -0.002369 0.000117 0.010462 -0.035809 -0.012198 -0.001980 0.014178 1.938021 2.201230 -0.131003 -0.102972 1.595779 -0.003918 2.017053 0.000001 28 H 16.977765 5.583972 15.605857 0.098629 1.527959 0.13472312E+02 0.14879781E+03 2.121927 2.090828 -1.179809 2.305602 0.994307 3.771385 10.751190 0.455749 1.216819 -0.726939 0.003863 -0.039552 -0.006665 0.040296 0.001713 -0.004936 0.000374 -0.030108 0.005985 -0.017411 0.003257 0.014154 2.122454 1.751029 -0.060825 0.011821 2.565617 0.058085 2.050716 -0.000005 29 H 7.392580 6.842899 17.456463 0.096241 1.378197 0.11192561E+02 0.11757044E+03 1.948242 1.880433 -0.894655 2.442132 0.998312 3.534305 9.704032 0.492175 1.184725 -0.734611 0.023653 -0.005664 0.030891 0.039317 -0.004179 0.009161 -0.004927 0.009927 0.000913 -0.008288 -0.005799 0.014087 1.994947 1.925828 -0.014041 0.285054 1.626381 -0.056271 2.432633 0.000001 30 H 7.069919 7.700583 16.138942 0.090088 1.109695 0.87245249E+01 0.89104842E+02 1.877105 1.800368 -1.499403 2.142681 0.990750 4.277110 12.946766 0.430461 1.393196 -0.681744 0.006957 0.030250 -0.019027 0.036407 -0.003474 -0.004616 -0.000747 -0.014537 -0.012159 -0.009814 -0.000276 0.010089 1.953659 1.813116 0.213797 -0.354491 2.098364 -0.301949 1.949497 0.000000 31 H 16.490659 8.270360 17.823822 0.101305 1.196984 0.96237853E+01 0.99630062E+02 1.914837 1.849792 -1.197357 2.300054 0.993383 3.890091 11.437862 0.443742 1.333310 -0.696879 -0.037488 0.000042 0.013470 0.039835 -0.001905 -0.000865 0.005464 0.024175 0.011983 -0.015707 0.005159 0.010548 1.983697 2.258671 0.112195 -0.417100 1.825467 0.023021 1.866954 0.000001 32 H 17.492283 8.923124 16.752128 0.100203 1.035258 0.80877179E+01 0.80581871E+02 1.768233 1.719614 -1.166264 2.316633 0.993609 3.855790 11.311526 0.448361 1.371094 -0.688457 0.002341 0.023361 -0.028098 0.036616 0.007993 0.004121 -0.007248 -0.000961 -0.005073 -0.012946 0.003299 0.009647 1.820876 1.498522 0.096503 -0.142983 1.893211 -0.269436 2.070896 0.000001 33 H 8.903739 9.308510 7.195267 0.107930 1.123036 0.80693028E+01 0.80352462E+02 1.855647 1.710494 -1.287294 2.262797 0.993408 3.866909 11.340846 0.452381 1.359686 -0.689897 -0.019423 -0.025991 0.021516 0.038932 0.000749 -0.003198 -0.005628 0.003214 -0.007691 -0.007586 0.001181 0.006405 1.964435 1.818701 0.328596 -0.378021 2.134541 -0.586686 1.940063 0.000000 34 H 7.721477 11.001569 6.090427 0.126098 1.121430 0.86370999E+01 0.86270253E+02 1.772087 1.710891 -1.009498 2.399280 0.997869 3.516360 9.868878 0.482508 1.270890 -0.711492 -0.034838 -0.001831 0.008537 0.035915 0.000371 -0.004448 -0.011325 0.020117 -0.033399 -0.019931 0.003304 0.016628 1.793201 2.137127 -0.124650 -0.019840 1.610931 -0.205526 1.631545 -0.000001 35 H 11.220930 12.391246 4.546414 0.139641 1.096726 0.78924951E+01 0.75727202E+02 1.642680 1.557147 -0.899548 2.465820 0.998944 3.103844 8.059389 0.554105 1.152063 -0.742156 0.021850 0.024832 -0.018327 0.037815 0.002781 -0.005551 -0.014638 0.011161 -0.026377 -0.020359 0.004606 0.015753 1.681446 1.603289 0.210531 -0.205195 1.788837 -0.408449 1.652213 0.000002 36 H 12.372048 10.681556 5.665064 0.113885 1.228045 0.90371895E+01 0.89586458E+02 1.754773 1.651764 -1.015422 2.392693 0.997800 3.318114 8.722419 0.545762 1.132124 -0.746318 0.040236 -0.000182 -0.004832 0.040526 0.005458 -0.007599 -0.009281 0.018304 -0.021268 -0.015806 -0.002477 0.018283 1.795872 2.386206 -0.186461 -0.050912 1.564121 -0.124694 1.437290 0.000000 37 H 6.911708 13.063304 5.112645 0.090365 1.410292 0.11729000E+02 0.12543832E+03 2.010628 1.945440 -1.225162 2.285617 0.994634 3.794914 10.730693 0.473294 1.210057 -0.726178 -0.015130 0.011167 0.029148 0.034688 0.003573 -0.002176 0.003020 0.020221 0.019163 -0.014457 0.005586 0.008871 2.061781 1.778889 -0.199703 -0.159481 1.850537 0.035978 2.555915 -0.000000 38 H 7.056220 11.936953 3.974660 0.098533 1.424745 0.11960733E+02 0.12809375E+03 2.008078 1.954700 -1.100598 2.344259 0.995059 3.676049 10.283282 0.477422 1.197936 -0.730565 -0.013458 -0.033007 -0.015774 0.038979 0.000791 -0.002779 0.006860 0.001633 -0.032716 -0.013911 0.006590 0.007321 2.032762 1.759997 0.151314 0.260500 2.400193 0.005605 1.938097 -0.000003 39 H 14.560913 3.681395 5.170649 0.117524 1.122962 0.83139517E+01 0.82818966E+02 1.808014 1.702394 -1.250178 2.285959 0.995221 3.701404 10.608516 0.470370 1.307205 -0.701685 0.030481 0.026776 -0.009272 0.041617 0.007902 -0.003434 -0.000092 -0.002012 -0.018541 -0.008308 -0.003066 0.011374 1.851815 1.992635 0.372395 -0.238837 1.964307 0.027578 1.598502 0.000001 40 H 2.100420 1.571438 4.226011 0.126680 0.986252 0.71871847E+01 0.70216116E+02 1.764116 1.662423 -1.499808 2.172032 0.991486 3.944140 11.832737 0.434783 1.441968 -0.673164 0.027980 -0.003275 -0.020600 0.034900 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3.389337 9.110090 0.519347 1.167645 -0.737660 0.001325 -0.029468 -0.028333 0.040901 -0.011558 0.002361 0.009315 -0.018359 -0.001186 -0.017102 -0.000985 0.018088 1.890051 1.509548 -0.022641 0.093077 1.988092 0.505351 2.172512 -0.000003 44 H 5.183783 11.231204 0.002762 0.132790 1.207106 0.89658761E+01 0.88751900E+02 1.750982 1.661333 -0.912905 2.450789 0.998831 3.202806 8.428213 0.536006 1.154388 -0.742290 0.021240 -0.029150 0.001034 0.036083 -0.013001 0.007306 0.007771 -0.011905 0.002588 -0.019929 0.005390 0.014539 1.763958 1.715444 -0.400997 0.136730 2.061203 -0.060281 1.515227 -0.000012 45 H 16.111943 14.688083 1.397622 0.117772 1.190535 0.89432792E+01 0.90292152E+02 1.848041 1.740246 -1.237518 2.283426 0.995567 3.697398 10.501909 0.477746 1.269860 -0.710199 -0.009266 0.023484 0.022106 0.033556 -0.013785 0.003940 0.003633 -0.003952 0.024237 -0.019024 0.009105 0.009919 1.900563 1.619710 -0.039704 0.163356 1.929550 0.518140 2.152429 0.000001 46 H 21.106354 16.972511 27.093425 0.113040 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0.39214286E+03 0.87134186E+04 8.467309 6.185212 0.218310 2.199404 0.998077 22.890407 57.881719 0.753469 0.365844 -1.133420 0.126310 0.109955 -0.024274 0.169214 0.027033 0.018123 -0.079308 0.009857 0.444906 -0.122429 -0.051154 0.173583 11.089013 7.273550 0.058658 3.778672 5.662077 -2.594812 20.331413 0.000001 281 O 12.759496 16.372590 6.817412 -0.616945 35.945709 0.49238688E+03 0.11537169E+05 8.488958 6.679197 0.514473 2.195365 0.999103 27.828085 71.359222 0.769379 0.339761 -1.159014 -0.051137 -0.029341 -0.021268 0.062675 0.006906 -0.001991 0.055862 0.070284 -0.028462 -0.077145 0.035241 0.041905 10.276455 16.052236 5.321535 -0.858489 9.101544 -1.345158 5.675586 0.000001 282 O 14.540985 12.560897 17.307862 -0.553572 30.164245 0.44457033E+03 0.10208218E+05 7.656017 6.467929 0.605476 2.255942 0.996929 26.961624 69.640343 0.755919 0.352875 -1.142007 0.007415 -0.018936 -0.021306 0.029453 -0.035240 0.012962 0.041343 0.046726 0.096428 -0.075310 0.024013 0.051297 8.731583 7.622727 -0.513693 -2.735943 7.411803 2.729011 11.160219 -0.000002 283 O 7.581941 3.417102 7.234765 -0.605509 32.854194 0.48598326E+03 0.11345142E+05 7.948562 6.641716 0.625350 2.237440 0.999271 27.580107 70.495824 0.770809 0.340385 -1.158970 -0.023669 0.052119 -0.006759 0.057639 -0.039071 -0.021578 -0.030418 0.001785 -0.048212 -0.061273 0.013429 0.047844 8.984909 7.785656 -3.196150 0.232003 13.168049 2.154792 6.001023 0.000000 284 O 8.790747 12.260218 9.351913 -0.200597 33.701964 0.36814583E+03 0.80406032E+04 8.528124 5.927911 0.192945 2.186954 0.998264 22.738528 56.739978 0.783471 0.357944 -1.141250 -0.125140 0.098605 -0.051646 0.167483 0.069296 -0.070794 -0.058810 0.160594 -0.195017 -0.116297 -0.054747 0.171045 12.132675 12.598331 6.552171 -6.559727 12.136646 -6.743323 11.663049 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000060 The total net atomic charge of the unit cell is 0.000013 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= 444538 The rms potential error without charges in kcal/mol is= 6.09764 The rms potential error with partial charges in kcal/mol is= 0.74201 The RRMSE value at monopole order= 0.12169 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74296 The RRMSE value at monopole order with cloud penetration is= 0.12184 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51999 The RRMSE value at dipole order= 0.08528 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50878 The RRMSE value at dipole order with cloud penetration= 0.08344 ****************************************************** 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.