144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.641500 0.000000 0.000000 }, { -2.616169 14.614687 0.000000 }, { 0.000000 0.000000 27.633000 }] Zn 3.878546 8.611412 26.977545 0.879687 Zn 0.659451 13.310618 13.161045 0.879687 Zn -0.853215 6.003275 0.655455 0.879686 Zn 2.365880 1.304069 14.471955 0.879687 H -0.636765 11.114469 11.683232 0.107113 H -0.568154 10.192283 9.549965 0.151557 H 3.024735 11.992812 8.977962 0.149286 H 2.880413 12.846310 11.155442 0.100951 H 3.788764 7.853933 6.217425 0.125094 H 3.883745 7.102738 4.004022 0.121674 H -1.175636 10.985860 2.533946 0.132528 H -1.185626 11.763362 4.752876 0.125173 H -0.466739 10.807561 25.499732 0.107113 H -0.535349 11.729748 23.366465 0.151557 H 1.513262 9.929218 22.794462 0.149286 H 1.657584 9.075721 24.971942 0.100951 H 0.749233 14.068098 20.033925 0.125093 H 3.270421 0.204606 17.820522 0.121674 H 0.072132 10.936170 16.350446 0.132528 H 0.082122 10.158669 18.569376 0.125173 H 3.662096 3.500218 15.949768 0.107113 H 3.593485 4.422404 18.083035 0.151557 H 0.000596 2.621875 18.655038 0.149286 H 0.144918 1.768377 16.477558 0.100951 H -0.763433 6.760754 21.415575 0.125093 H -0.858414 7.511949 23.628978 0.121674 H 4.200967 3.628827 25.099054 0.132528 H 4.210957 2.851325 22.880124 0.125173 H 3.492070 3.807126 2.133268 0.107113 H 3.560680 2.884939 4.266535 0.151557 H 1.512069 4.685469 4.838538 0.149286 H 1.367747 5.538966 2.661058 0.100951 H 2.276098 0.546589 7.599075 0.125093 H -0.245090 14.410081 9.812478 0.121674 H 2.953199 3.678517 11.282554 0.132528 H 2.943209 4.456018 9.063624 0.125173 C 0.109363 11.298615 11.125046 0.114627 C 0.136689 10.752025 9.855586 -0.204946 C 1.212281 11.037012 9.044281 0.259110 C 2.264847 11.813052 9.518740 -0.205656 C 2.168686 12.318720 10.812517 0.107364 C 2.261043 9.647155 7.337114 0.452983 C 2.270734 9.170716 5.930871 -0.084657 C 1.322682 9.654462 4.992730 0.028451 C 0.349322 10.607340 5.388988 -0.087671 C 0.256071 11.058934 6.806008 0.457705 C 3.190941 8.209070 5.568878 -0.066070 C 3.241055 7.758937 4.246087 -0.100895 C 2.384092 8.241222 3.288880 -0.034590 C 1.346559 9.183869 3.645345 0.029803 C 0.335338 9.648616 2.745615 -0.029422 C -0.555288 10.627800 3.158452 -0.101635 C -0.557947 11.102778 4.485112 -0.069933 C 2.704452 7.872932 1.853622 0.594731 C 0.002521 8.945650 1.445759 0.603081 C -1.212866 10.623416 24.941546 0.114626 C -1.240192 11.170005 23.672086 -0.204946 C 3.325716 10.885019 22.860781 0.259110 C 2.273149 10.108979 23.335240 -0.205656 C 2.369310 9.603311 24.629017 0.107364 C 2.276953 12.274876 21.153614 0.452983 C 2.267262 12.751314 19.747371 -0.084657 C 3.215315 12.267568 18.809230 0.028451 C -1.452826 11.314691 19.205488 -0.087671 C -1.359575 10.863097 20.622508 0.457705 C 1.347055 13.712961 19.385378 -0.066069 C 1.296942 14.163093 18.062587 -0.100894 C 2.153904 13.680809 17.105380 -0.034590 C 3.191438 12.738161 17.461845 0.029803 C -1.438841 12.273414 16.562115 -0.029422 C -0.548216 11.294230 16.974952 -0.101635 C -0.545556 10.819253 18.301612 -0.069933 C 1.833545 14.049099 15.670122 0.594731 C -1.106025 12.976381 15.262259 0.603081 C 2.915968 3.316072 16.507954 0.114627 C 2.888642 3.862662 17.777414 -0.204946 C 1.813050 3.577675 18.588719 0.259110 C 0.760484 2.801635 18.114260 -0.205656 C 0.856645 2.295967 16.820483 0.107364 C 0.764288 4.967532 20.295886 0.452983 C 0.754597 5.443971 21.702129 -0.084657 C 1.702649 4.960225 22.640270 0.028451 C 2.676009 4.007347 22.244012 -0.087671 C 2.769260 3.555753 20.826992 0.457705 C -0.165610 6.405617 22.064122 -0.066069 C -0.215724 6.855750 23.386913 -0.100895 C 0.641239 6.373465 24.344120 -0.034590 C 1.678772 5.430818 23.987655 0.029803 C 2.689993 4.966071 24.887385 -0.029422 C 3.580619 3.986887 24.474548 -0.101635 C 3.583278 3.511909 23.147888 -0.069933 C 0.320879 6.741755 25.779378 0.594731 C 3.022810 5.669037 26.187241 0.603081 C 4.238197 3.991271 2.691454 0.114627 C 4.265523 3.444682 3.960914 -0.204945 C -0.300385 3.729668 4.772219 0.259110 C 0.752182 4.505708 4.297760 -0.205656 C 0.656021 5.011376 3.003983 0.107364 C 0.748378 2.339811 6.479386 0.452983 C 0.758069 1.863373 7.885629 -0.084657 C -0.189984 2.347119 8.823770 0.028451 C 4.478157 3.299996 8.427512 -0.087671 C 4.384906 3.751590 7.010492 0.457705 C 1.678276 0.901726 8.247622 -0.066069 C 1.728389 0.451594 9.570413 -0.100894 C 0.871427 0.933878 10.527620 -0.034590 C -0.166107 1.876526 10.171155 0.029803 C 4.464172 2.341273 11.070885 -0.029422 C 3.573547 3.320457 10.658048 -0.101635 C 3.570887 3.795434 9.331388 -0.069933 C 1.191786 0.565588 11.962878 0.594731 C 4.131356 1.638306 12.370741 0.603081 N 1.088369 12.079039 11.599781 -0.220217 N 1.244276 10.562034 7.675342 -0.236623 N 3.449628 9.842992 25.416281 -0.220217 N 3.293720 11.359996 21.491842 -0.236623 N 1.936962 2.535648 16.033219 -0.220217 N 1.781055 4.052653 19.957658 -0.236623 N -0.424297 4.771695 2.216719 -0.220217 N -0.268389 3.254691 6.141158 -0.236623 O 2.694733 8.790734 0.987327 -0.520868 O 3.103880 6.684758 1.683679 -0.571823 O -0.421988 9.672000 0.501263 -0.536199 O 0.022120 7.685864 1.491077 -0.567717 O -0.588722 11.826205 7.213595 -0.449141 O 3.071166 9.284711 8.179092 -0.452856 O 1.843263 13.131296 14.803827 -0.520868 O 4.050286 0.622586 15.500179 -0.571823 O -0.681515 12.250031 14.317763 -0.536199 O -1.125624 14.236167 15.307577 -0.567717 O -0.514782 10.095826 21.030095 -0.449141 O 1.466830 12.637320 21.995592 -0.452856 O 0.330598 5.823953 26.645673 -0.520868 O -0.078549 7.929929 25.949321 -0.571823 O 3.447319 4.942687 27.131737 -0.536199 O 3.003211 6.928823 26.141923 -0.567718 O 3.614053 2.788482 20.419405 -0.449141 O -0.045835 5.329976 19.453908 -0.452856 O 1.182068 1.483391 12.829173 -0.520868 O -1.024955 13.992101 12.132821 -0.571823 O 3.706846 2.364656 13.315237 -0.536199 O 4.150955 0.378520 12.325423 -0.567717 O 3.540113 4.518861 6.602905 -0.449141 O 1.558501 1.977367 5.637408 -0.452856 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 3.878546 8.611412 26.977545 0.879687 97.602524 0.19462591E+04 0.62615450E+05 17.496520 14.523693 0.279428 1.946168 0.997816 46.678870 128.602938 0.468426 0.406429 -1.138076 -0.010519 -0.005801 0.011314 0.016502 0.032427 -0.018708 0.069336 0.097083 -0.088836 -0.108723 0.035457 0.073266 21.864799 17.991564 0.618581 -1.115998 13.986288 -0.471796 33.616546 0.000008 2 Zn 0.659451 13.310618 13.161045 0.879687 97.602555 0.19462594E+04 0.62615460E+05 17.496524 14.523694 0.279428 1.946168 0.997816 46.678876 128.602958 0.468426 0.406429 -1.138076 0.010519 0.005801 0.011314 0.016502 0.032427 0.018708 -0.069336 0.097083 -0.088837 -0.108723 0.035457 0.073266 21.864805 17.991566 0.618582 1.115994 13.986287 0.471806 33.616564 0.000008 3 Zn -0.853215 6.003275 0.655455 0.879686 97.602565 0.19462603E+04 0.62615499E+05 17.496529 14.523700 0.279426 1.946167 0.997816 46.678879 128.602996 0.468425 0.406429 -1.138076 0.010519 0.005801 -0.011314 0.016502 0.032426 -0.018708 0.069336 0.097083 -0.088837 -0.108723 0.035457 0.073266 21.864810 17.991572 0.618581 -1.115999 13.986295 -0.471797 33.616562 0.000008 4 Zn 2.365880 1.304069 14.471955 0.879687 97.602573 0.19462598E+04 0.62615479E+05 17.496528 14.523697 0.279427 1.946167 0.997816 46.678879 128.602982 0.468425 0.406429 -1.138076 -0.010519 -0.005801 -0.011314 0.016502 0.032426 0.018708 -0.069336 0.097083 -0.088837 -0.108723 0.035457 0.073266 21.864811 17.991570 0.618583 1.115993 13.986289 0.471806 33.616574 0.000008 5 H -0.636765 11.114469 11.683232 0.107113 1.282179 0.93447696E+01 0.94200677E+02 1.877697 1.734677 -0.931758 2.443564 0.997879 3.377553 9.202051 0.503177 1.207535 -0.728249 -0.041231 -0.011909 0.030057 0.052395 0.014031 -0.009367 0.003340 0.011147 0.002196 -0.018920 0.001795 0.017125 1.941072 2.224420 0.118716 -0.528922 1.538450 -0.001140 2.060347 -0.000002 6 H -0.568154 10.192283 9.549965 0.151557 1.106091 0.79898931E+01 0.78412326E+02 1.767797 1.653449 -1.284146 2.294873 0.994589 3.419016 9.569444 0.486397 1.283134 -0.708471 -0.026799 -0.025147 -0.011255 0.038435 0.008965 -0.006637 0.004202 -0.003526 0.006972 -0.014025 0.005706 0.008319 1.824612 2.089586 0.450364 0.282551 1.739103 0.283276 1.645148 -0.000003 7 H 3.024735 11.992812 8.977962 0.149286 1.008964 0.74236998E+01 0.72604322E+02 1.756367 1.666481 -1.329206 2.273493 0.993709 3.621435 10.623768 0.446429 1.402852 -0.682588 0.029516 0.007246 -0.022354 0.037728 0.007324 -0.001870 0.001557 0.007208 0.018818 -0.011598 0.004717 0.006881 1.796835 2.188624 0.113512 -0.414458 1.478998 0.085181 1.722885 -0.000003 8 H 2.880413 12.846310 11.155442 0.100951 1.065633 0.73244820E+01 0.71590038E+02 1.826350 1.652929 -1.312038 2.245708 0.993339 3.953707 11.699596 0.447989 1.398822 -0.681202 0.034485 0.024740 0.016915 0.045688 0.006029 -0.004228 0.004511 0.006712 0.028678 -0.013281 0.001941 0.011340 1.949045 2.256568 0.573985 0.375782 1.885267 0.388433 1.705300 -0.000001 9 H 3.788764 7.853933 6.217425 0.125094 1.180807 0.90169021E+01 0.90890550E+02 1.829954 1.746301 -1.044361 2.392116 0.997330 3.474751 9.745011 0.479107 1.268271 -0.713014 0.026243 -0.020531 0.025858 0.042176 -0.013669 0.006544 -0.004057 0.010658 -0.004251 -0.013974 -0.004396 0.018370 1.854152 1.907968 -0.268549 0.381872 1.735123 -0.164869 1.919366 -0.000003 10 H 3.883745 7.102738 4.004022 0.121674 0.979108 0.71647565E+01 0.69337885E+02 1.707899 1.625289 -1.094276 2.365608 0.995873 3.664546 10.636180 0.457769 1.382582 -0.686210 0.027805 -0.028779 -0.007865 0.040782 -0.012290 0.001786 0.000856 0.002818 0.000539 -0.012720 0.000391 0.012329 1.760537 1.855492 -0.440537 -0.162854 1.871794 0.181424 1.554326 -0.000003 11 H -1.175636 10.985860 2.533946 0.132528 1.153880 0.86955510E+01 0.85910185E+02 1.733997 1.663252 -0.919658 2.454224 0.998693 3.240763 8.680718 0.519647 1.193028 -0.732002 -0.028044 0.020865 -0.027776 0.044647 -0.015413 0.008834 -0.002187 -0.001458 -0.003607 -0.016585 -0.002463 0.019049 1.741101 1.787486 -0.189085 0.367347 1.544435 -0.103295 1.891383 -0.000003 12 H -1.185626 11.763362 4.752876 0.125173 1.158663 0.85328404E+01 0.83826195E+02 1.727369 1.637120 -0.916290 2.448859 0.998750 3.262394 8.687064 0.529324 1.177873 -0.735040 -0.028713 0.031477 0.006261 0.043063 -0.015390 0.005502 -0.001562 0.000666 -0.017697 -0.013535 -0.005818 0.019352 1.760386 1.811850 -0.428851 -0.169720 1.895526 0.271495 1.573782 -0.000002 13 H -0.466739 10.807561 25.499732 0.107113 1.282178 0.93447514E+01 0.94200458E+02 1.877696 1.734676 -0.931756 2.443565 0.997879 3.377551 9.202047 0.503177 1.207536 -0.728249 0.041231 0.011909 0.030057 0.052395 0.014031 0.009367 -0.003340 0.011147 0.002196 -0.018920 0.001795 0.017125 1.941072 2.224419 0.118716 0.528922 1.538449 0.001140 2.060347 -0.000002 14 H -0.535349 11.729748 23.366465 0.151557 1.106092 0.79899068E+01 0.78412491E+02 1.767798 1.653451 -1.284146 2.294872 0.994589 3.419018 9.569450 0.486397 1.283134 -0.708471 0.026799 0.025147 -0.011255 0.038435 0.008965 0.006637 -0.004202 -0.003525 0.006972 -0.014025 0.005706 0.008319 1.824614 2.089587 0.450364 -0.282552 1.739104 -0.283276 1.645149 -0.000003 15 H 1.513262 9.929218 22.794462 0.149286 1.008964 0.74237002E+01 0.72604328E+02 1.756366 1.666481 -1.329206 2.273492 0.993709 3.621436 10.623771 0.446429 1.402852 -0.682588 -0.029516 -0.007246 -0.022354 0.037728 0.007324 0.001870 -0.001557 0.007208 0.018818 -0.011598 0.004717 0.006881 1.796835 2.188622 0.113513 0.414457 1.478998 -0.085180 1.722885 -0.000003 16 H 1.657584 9.075721 24.971942 0.100951 1.065632 0.73244727E+01 0.71589929E+02 1.826349 1.652928 -1.312037 2.245708 0.993339 3.953706 11.699594 0.447989 1.398823 -0.681202 -0.034485 -0.024740 0.016915 0.045688 0.006029 0.004228 -0.004511 0.006712 0.028678 -0.013281 0.001941 0.011340 1.949044 2.256566 0.573985 -0.375782 1.885266 -0.388433 1.705300 -0.000001 17 H 0.749233 14.068098 20.033925 0.125093 1.180806 0.90168914E+01 0.90890416E+02 1.829953 1.746300 -1.044359 2.392117 0.997330 3.474750 9.745007 0.479107 1.268272 -0.713014 -0.026243 0.020530 0.025858 0.042176 -0.013669 -0.006544 0.004057 0.010658 -0.004250 -0.013974 -0.004396 0.018370 1.854151 1.907966 -0.268549 -0.381872 1.735122 0.164869 1.919366 -0.000003 18 H 3.270421 0.204606 17.820522 0.121674 0.979108 0.71647512E+01 0.69337817E+02 1.707898 1.625288 -1.094274 2.365609 0.995873 3.664543 10.636168 0.457769 1.382582 -0.686210 -0.027805 0.028779 -0.007865 0.040782 -0.012290 -0.001786 -0.000856 0.002818 0.000539 -0.012720 0.000391 0.012329 1.760536 1.855490 -0.440536 0.162853 1.871794 -0.181424 1.554325 -0.000003 19 H 0.072132 10.936170 16.350446 0.132528 1.153878 0.86955308E+01 0.85909937E+02 1.733995 1.663251 -0.919657 2.454225 0.998693 3.240759 8.680705 0.519647 1.193028 -0.732002 0.028044 -0.020865 -0.027776 0.044647 -0.015413 -0.008834 0.002187 -0.001458 -0.003607 -0.016585 -0.002463 0.019049 1.741100 1.787484 -0.189085 -0.367346 1.544434 0.103295 1.891381 -0.000003 20 H 0.082122 10.158669 18.569376 0.125173 1.158662 0.85328329E+01 0.83826097E+02 1.727368 1.637118 -0.916290 2.448859 0.998750 3.262394 8.687061 0.529324 1.177872 -0.735040 0.028713 -0.031477 0.006261 0.043063 -0.015390 -0.005502 0.001562 0.000666 -0.017697 -0.013535 -0.005818 0.019352 1.760385 1.811848 -0.428851 0.169720 1.895525 -0.271495 1.573781 -0.000003 21 H 3.662096 3.500218 15.949768 0.107113 1.282179 0.93447700E+01 0.94200685E+02 1.877697 1.734677 -0.931758 2.443564 0.997879 3.377553 9.202052 0.503177 1.207535 -0.728249 0.041231 0.011909 -0.030057 0.052395 0.014031 -0.009367 0.003340 0.011147 0.002196 -0.018920 0.001795 0.017125 1.941073 2.224420 0.118716 -0.528922 1.538450 -0.001140 2.060347 -0.000002 22 H 3.593485 4.422404 18.083035 0.151557 1.106092 0.79899028E+01 0.78412443E+02 1.767798 1.653450 -1.284147 2.294872 0.994589 3.419018 9.569450 0.486397 1.283134 -0.708471 0.026799 0.025147 0.011255 0.038435 0.008965 -0.006637 0.004202 -0.003526 0.006972 -0.014025 0.005706 0.008319 1.824613 2.089587 0.450364 0.282551 1.739103 0.283276 1.645149 -0.000003 23 H 0.000596 2.621875 18.655038 0.149286 1.008965 0.74237114E+01 0.72604465E+02 1.756368 1.666483 -1.329207 2.273492 0.993709 3.621438 10.623779 0.446429 1.402852 -0.682588 -0.029516 -0.007246 0.022354 0.037728 0.007324 -0.001870 0.001557 0.007208 0.018818 -0.011598 0.004717 0.006881 1.796837 2.188626 0.113513 -0.414458 1.478999 0.085181 1.722886 -0.000003 24 H 0.144918 1.768377 16.477558 0.100951 1.065632 0.73244758E+01 0.71589961E+02 1.826349 1.652928 -1.312036 2.245709 0.993339 3.953705 11.699588 0.447990 1.398822 -0.681202 -0.034485 -0.024740 -0.016915 0.045688 0.006029 -0.004228 0.004511 0.006712 0.028678 -0.013281 0.001941 0.011340 1.949044 2.256567 0.573985 0.375782 1.885266 0.388433 1.705300 -0.000001 25 H -0.763433 6.760754 21.415575 0.125093 1.180809 0.90169175E+01 0.90890741E+02 1.829955 1.746302 -1.044362 2.392115 0.997330 3.474754 9.745020 0.479107 1.268271 -0.713014 -0.026243 0.020530 -0.025858 0.042176 -0.013669 0.006544 -0.004057 0.010658 -0.004250 -0.013974 -0.004396 0.018370 1.854154 1.907969 -0.268550 0.381872 1.735124 -0.164869 1.919368 -0.000002 26 H -0.858414 7.511949 23.628978 0.121674 0.979107 0.71647486E+01 0.69337789E+02 1.707898 1.625288 -1.094275 2.365608 0.995873 3.664544 10.636173 0.457769 1.382582 -0.686210 -0.027805 0.028779 0.007865 0.040782 -0.012290 0.001786 0.000856 0.002818 0.000539 -0.012720 0.000391 0.012329 1.760536 1.855491 -0.440536 -0.162854 1.871793 0.181424 1.554326 -0.000003 27 H 4.200967 3.628827 25.099054 0.132528 1.153880 0.86955470E+01 0.85910137E+02 1.733997 1.663252 -0.919659 2.454224 0.998693 3.240762 8.680715 0.519647 1.193028 -0.732002 0.028044 -0.020865 0.027776 0.044647 -0.015413 0.008834 -0.002187 -0.001458 -0.003607 -0.016585 -0.002463 0.019049 1.741101 1.787486 -0.189085 0.367347 1.544435 -0.103295 1.891383 -0.000003 28 H 4.210957 2.851325 22.880124 0.125173 1.158662 0.85328298E+01 0.83826067E+02 1.727368 1.637119 -0.916289 2.448860 0.998750 3.262392 8.687058 0.529324 1.177873 -0.735040 0.028713 -0.031477 -0.006261 0.043063 -0.015390 0.005502 -0.001562 0.000666 -0.017697 -0.013535 -0.005818 0.019352 1.760385 1.811849 -0.428851 -0.169720 1.895525 0.271495 1.573781 -0.000003 29 H 3.492070 3.807126 2.133268 0.107113 1.282178 0.93447506E+01 0.94200442E+02 1.877696 1.734675 -0.931756 2.443565 0.997879 3.377551 9.202045 0.503177 1.207535 -0.728249 -0.041231 -0.011909 -0.030057 0.052395 0.014031 0.009367 -0.003340 0.011147 0.002196 -0.018920 0.001795 0.017125 1.941071 2.224418 0.118715 0.528922 1.538449 0.001140 2.060346 -0.000002 30 H 3.560680 2.884939 4.266535 0.151557 1.106093 0.79899155E+01 0.78412593E+02 1.767798 1.653451 -1.284147 2.294872 0.994589 3.419020 9.569455 0.486397 1.283133 -0.708471 -0.026799 -0.025147 0.011255 0.038435 0.008965 0.006637 -0.004202 -0.003525 0.006972 -0.014025 0.005706 0.008319 1.824614 2.089588 0.450364 -0.282552 1.739105 -0.283276 1.645150 -0.000003 31 H 1.512069 4.685469 4.838538 0.149286 1.008965 0.74237046E+01 0.72604380E+02 1.756367 1.666482 -1.329207 2.273492 0.993709 3.621437 10.623774 0.446429 1.402851 -0.682588 0.029516 0.007246 0.022354 0.037728 0.007324 0.001870 -0.001557 0.007208 0.018818 -0.011598 0.004717 0.006881 1.796835 2.188623 0.113513 0.414457 1.478998 -0.085180 1.722885 -0.000003 32 H 1.367747 5.538966 2.661058 0.100951 1.065632 0.73244727E+01 0.71589929E+02 1.826349 1.652928 -1.312037 2.245708 0.993339 3.953706 11.699594 0.447989 1.398823 -0.681202 0.034485 0.024740 -0.016915 0.045688 0.006029 0.004228 -0.004511 0.006712 0.028678 -0.013281 0.001941 0.011340 1.949044 2.256566 0.573985 -0.375782 1.885266 -0.388433 1.705300 -0.000001 33 H 2.276098 0.546589 7.599075 0.125093 1.180807 0.90169027E+01 0.90890558E+02 1.829954 1.746301 -1.044361 2.392116 0.997330 3.474752 9.745014 0.479107 1.268271 -0.713014 0.026243 -0.020531 -0.025858 0.042176 -0.013669 -0.006544 0.004057 0.010658 -0.004250 -0.013974 -0.004396 0.018370 1.854153 1.907967 -0.268549 -0.381872 1.735123 0.164869 1.919367 -0.000003 34 H -0.245090 14.410081 9.812478 0.121674 0.979107 0.71647476E+01 0.69337772E+02 1.707898 1.625288 -1.094273 2.365609 0.995873 3.664542 10.636164 0.457769 1.382582 -0.686210 0.027805 -0.028779 0.007865 0.040782 -0.012290 -0.001786 -0.000856 0.002818 0.000539 -0.012720 0.000391 0.012329 1.760536 1.855489 -0.440536 0.162853 1.871793 -0.181424 1.554325 -0.000003 35 H 2.953199 3.678517 11.282554 0.132528 1.153879 0.86955425E+01 0.85910085E+02 1.733997 1.663252 -0.919657 2.454225 0.998693 3.240761 8.680713 0.519646 1.193028 -0.732002 -0.028044 0.020865 0.027776 0.044647 -0.015413 -0.008834 0.002187 -0.001458 -0.003607 -0.016585 -0.002463 0.019049 1.741101 1.787485 -0.189085 -0.367347 1.544435 0.103296 1.891382 -0.000003 36 H 2.943209 4.456018 9.063624 0.125173 1.158663 0.85328356E+01 0.83826138E+02 1.727369 1.637119 -0.916290 2.448859 0.998750 3.262394 8.687064 0.529324 1.177873 -0.735040 -0.028713 0.031477 -0.006261 0.043063 -0.015390 -0.005502 0.001562 0.000666 -0.017697 -0.013534 -0.005818 0.019352 1.760386 1.811849 -0.428851 0.169720 1.895526 -0.271495 1.573782 -0.000002 37 C 0.109363 11.298615 11.125046 0.114627 26.553751 0.31703844E+03 0.68949298E+04 7.790788 5.975951 0.238231 2.101618 0.999715 25.380211 70.413510 0.666737 0.422409 -1.059315 0.038829 0.025948 -0.006919 0.047211 -0.008761 -0.000671 -0.026783 -0.008038 -0.060088 -0.035308 0.004366 0.030942 9.025972 8.482133 1.810644 -0.736221 7.201046 3.614112 11.394737 -0.000070 38 C 0.136689 10.752025 9.855586 -0.204946 34.048770 0.44401323E+03 0.10497518E+05 9.141856 7.047037 0.124516 2.021131 0.998906 29.607988 85.453913 0.617685 0.419419 -1.061926 -0.021059 -0.000460 0.015059 0.025893 -0.006368 0.015093 0.000035 -0.043858 -0.059170 -0.031714 -0.001075 0.032789 10.561471 10.113996 1.673223 -1.655227 7.722222 4.118207 13.848194 0.000078 39 C 1.212281 11.037012 9.044281 0.259110 33.653584 0.37817219E+03 0.85949567E+04 9.365218 6.672941 -0.222290 1.943179 0.998290 25.430152 72.119195 0.610346 0.441546 -1.047665 0.000937 -0.026928 -0.069425 0.074470 -0.002335 -0.003736 0.023271 -0.021611 0.109441 -0.029333 -0.017435 0.046768 11.792932 10.103122 1.817049 -0.781722 8.674453 5.967523 16.601222 -0.000075 40 C 2.264847 11.813052 9.518740 -0.205656 35.784902 0.46898748E+03 0.11241282E+05 9.465339 7.233392 0.107124 2.012867 0.998652 29.927247 86.985207 0.610798 0.418364 -1.062541 0.018355 0.007899 0.009512 0.022130 -0.019357 -0.005229 -0.028356 -0.018866 0.017535 -0.035817 -0.001028 0.036845 11.276607 10.798265 2.636002 0.278186 9.314983 5.639495 13.716574 0.000082 41 C 2.168686 12.318720 10.812517 0.107364 28.866477 0.35427835E+03 0.79409521E+04 8.377651 6.402658 0.094495 2.052823 0.999221 26.075063 74.024758 0.629754 0.433918 -1.049674 -0.048442 -0.021952 0.010852 0.054280 -0.015038 0.010867 -0.020256 -0.012589 -0.050905 -0.027271 -0.007633 0.034904 9.876497 10.267401 2.170861 -0.733547 7.687709 3.966567 11.674381 -0.000076 42 C 2.261043 9.647155 7.337114 0.452983 27.747870 0.30451945E+03 0.65784116E+04 8.347475 6.120484 -0.023453 2.036225 0.999504 23.440013 65.529851 0.614628 0.461305 -1.032759 -0.002173 0.014828 0.047554 0.049860 0.047639 -0.035182 -0.014313 -0.039324 -0.148595 -0.067526 -0.016426 0.083952 10.036136 8.868457 -3.011903 -0.122627 8.282905 4.224382 12.957045 -0.000047 43 C 2.270734 9.170716 5.930871 -0.084657 40.121102 0.47975277E+03 0.11495545E+05 10.117155 7.279521 -0.052123 1.971597 0.999325 28.575073 81.429252 0.617127 0.414209 -1.071607 0.004040 -0.010826 -0.029397 0.031587 0.005446 -0.002156 -0.000357 -0.004459 0.015347 -0.008629 0.002530 0.006099 12.339090 10.865718 -4.105459 0.031248 10.290103 5.016431 15.861447 0.000002 44 C 1.322682 9.654462 4.992730 0.028451 37.371684 0.44426159E+03 0.10479348E+05 9.737387 7.084257 -0.086302 1.968069 0.999128 27.693818 79.206190 0.612956 0.423625 -1.061860 -0.000160 -0.003312 -0.007714 0.008396 -0.006560 0.004152 -0.013696 0.001396 -0.061912 -0.025980 0.005147 0.020834 11.818960 11.330457 -4.030922 0.611181 9.121940 4.044582 15.004484 0.000004 45 C 0.349322 10.607340 5.388988 -0.087671 39.926439 0.47950564E+03 0.11486866E+05 10.072128 7.277885 -0.068859 1.964690 0.999315 28.647930 81.597416 0.617235 0.414236 -1.071709 0.000831 -0.008362 -0.032953 0.034008 0.002423 -0.001201 0.006673 -0.006359 0.007789 -0.007066 -0.001905 0.008970 12.201047 10.682466 -3.578211 0.621487 9.278192 4.531354 16.642482 0.000001 46 C 0.256071 11.058934 6.806008 0.457705 26.988747 0.29535748E+03 0.63344549E+04 8.167269 6.019264 -0.014760 2.040889 0.999505 23.289910 64.958915 0.620833 0.460013 -1.033074 -0.003336 0.014477 0.047913 0.050163 0.061719 0.004785 -0.034921 -0.024873 -0.093473 -0.067780 -0.015998 0.083777 9.744089 8.772623 -2.713429 0.235961 7.428624 3.674992 13.031018 -0.000044 47 C 3.190941 8.209070 5.568878 -0.066070 31.828634 0.42382159E+03 0.99443807E+04 8.848219 6.962171 -0.015726 1.978391 0.999483 28.957855 84.368657 0.608659 0.428882 -1.051756 -0.007430 -0.005621 -0.026386 0.027983 0.014795 -0.004298 -0.019495 0.006806 -0.061648 -0.030899 0.000295 0.030604 10.022234 8.783467 -3.333566 -0.392381 9.093486 3.195103 12.189750 0.000003 48 C 3.241055 7.758937 4.246087 -0.100895 31.917770 0.44696002E+03 0.10634199E+05 8.896135 7.175869 0.014959 1.988830 0.998870 29.408432 86.454865 0.595879 0.432028 -1.049183 -0.005031 0.009964 0.023325 0.025858 0.009026 -0.010404 -0.007761 -0.003902 -0.061301 -0.024443 0.001323 0.023121 9.976868 8.614217 -2.425625 0.737930 7.844783 2.252374 13.471603 0.000005 49 C 2.384092 8.241222 3.288880 -0.034590 39.362154 0.49753875E+03 0.12057962E+05 10.132105 7.505507 -0.176928 1.942183 0.998761 28.379705 81.936611 0.595244 0.424585 -1.062593 -0.010346 0.009445 0.035097 0.037789 0.026011 -0.000236 -0.006664 -0.043534 -0.093136 -0.032007 -0.017899 0.049906 12.373108 12.128486 -4.099830 -1.461242 8.454530 3.067411 16.536308 0.000005 50 C 1.346559 9.183869 3.645345 0.029803 38.972039 0.46078860E+03 0.10982424E+05 10.115036 7.282092 -0.188184 1.941791 0.998940 27.852346 80.396454 0.595481 0.431561 -1.055642 0.000810 -0.000005 -0.005111 0.005175 -0.006277 0.001007 -0.010170 -0.014892 -0.038176 -0.016255 -0.002943 0.019198 12.402203 13.414557 -4.083388 1.162832 8.727881 3.641201 15.064171 -0.000008 51 C 0.335338 9.648616 2.745615 -0.029422 39.257803 0.47862246E+03 0.11475355E+05 10.081777 7.341033 -0.204376 1.934334 0.998622 28.139498 80.524653 0.605035 0.422233 -1.065210 0.013974 0.020791 0.028831 0.038194 0.024664 -0.021809 -0.037873 -0.015947 -0.028565 -0.038204 -0.020335 0.058539 12.308964 11.443320 -2.053399 3.292159 9.419628 4.681289 16.063945 -0.000001 52 C -0.555288 10.627800 3.158452 -0.101635 31.713704 0.42801922E+03 0.10041264E+05 8.752913 6.958349 0.043271 1.993707 0.999324 29.121609 84.114876 0.615461 0.424209 -1.057411 0.005367 0.006577 0.022277 0.023840 0.001144 0.004382 -0.015048 -0.004900 -0.050695 -0.024148 0.006617 0.017531 9.773535 7.939883 -2.256980 0.424049 8.411306 3.707598 12.969415 0.000008 53 C -0.557947 11.102778 4.485112 -0.069933 30.996593 0.41438859E+03 0.96388164E+04 8.602213 6.835241 -0.006360 1.977749 0.999605 28.730185 82.509375 0.622815 0.422796 -1.058770 0.005415 -0.012191 -0.023487 0.027011 0.004191 -0.001036 -0.012614 -0.008726 -0.092332 -0.033751 0.009605 0.024146 9.502465 8.179677 -2.010712 1.363728 7.638733 2.887546 12.688985 0.000005 54 C 2.704452 7.872932 1.853622 0.594731 20.764347 0.26026773E+03 0.54921566E+04 7.261369 5.927558 -0.258153 1.965460 0.999155 23.423545 68.150243 0.573352 0.506247 -0.993208 0.000612 -0.018073 -0.059754 0.062431 0.032657 0.058041 0.007544 0.104707 -0.130434 -0.068250 -0.037689 0.105939 8.375127 6.213359 -1.121699 -2.248289 7.166149 0.749950 11.745874 -0.000047 55 C 0.002521 8.945650 1.445759 0.603081 21.986595 0.26814103E+03 0.56884257E+04 7.435330 5.927024 -0.350610 1.935378 0.998714 23.327387 67.576825 0.587673 0.491294 -1.002824 -0.001145 -0.028824 -0.053222 0.060537 -0.016407 -0.062718 -0.003004 0.116824 -0.090877 -0.064472 -0.039837 0.104309 8.662698 6.064136 0.308776 2.614803 7.739252 1.607602 12.184705 -0.000043 56 C -1.212866 10.623416 24.941546 0.114626 26.553733 0.31703810E+03 0.68949209E+04 7.790785 5.975948 0.238231 2.101618 0.999715 25.380211 70.413512 0.666738 0.422409 -1.059315 -0.038829 -0.025948 -0.006919 0.047211 -0.008761 0.000671 0.026783 -0.008038 -0.060088 -0.035308 0.004366 0.030942 9.025969 8.482126 1.810639 0.736223 7.201040 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9.044212 8.267533 -0.190223 1.982374 0.993932 28.839014 79.067433 0.641294 0.372394 -1.125243 -0.021749 -0.013933 -0.017468 0.031181 -0.005363 0.063164 -0.003210 -0.016583 -0.208063 -0.100740 0.040696 0.060044 9.645880 8.850292 1.657942 -1.134653 12.028504 -1.807531 8.058844 0.000014 131 O -0.514782 10.095826 21.030095 -0.449141 27.969960 0.40555277E+03 0.90602071E+04 7.206460 6.172172 0.954339 2.389237 0.998806 25.403982 63.782649 0.778315 0.352257 -1.147637 -0.028171 0.028110 -0.010636 0.041194 0.029998 0.062644 0.007742 -0.025850 -0.239705 -0.108991 0.023998 0.084993 8.047304 8.910731 -3.303906 2.143380 8.097726 -2.789464 7.133454 0.000029 132 O 1.466830 12.637320 21.995592 -0.452856 24.437102 0.36762145E+03 0.80242396E+04 6.515454 5.833670 0.799833 2.330971 0.998752 25.491030 63.535868 0.808330 0.347148 -1.150315 0.023411 -0.013485 -0.027776 0.038748 0.061453 -0.045676 0.055071 0.012534 -0.123729 -0.112704 0.030201 0.082503 6.729064 7.652477 -0.818174 -2.417674 5.299100 -0.211870 7.235614 0.000032 133 O 0.330598 5.823953 26.645673 -0.520868 32.312775 0.53545206E+03 0.12900842E+05 8.165660 7.240745 0.094134 2.096206 0.994650 27.321960 72.666490 0.692359 0.367178 -1.128916 0.018498 0.016624 0.010019 0.026813 0.037544 0.028151 -0.053625 0.042002 -0.002477 -0.085741 0.040482 0.045258 9.178378 8.381137 0.355325 -2.660381 6.206464 -1.894296 12.947532 0.000017 134 O -0.078549 7.929929 25.949321 -0.571823 39.187883 0.67223717E+03 0.17118404E+05 9.268563 8.133817 -0.096152 2.014828 0.994257 28.616658 77.860320 0.651730 0.369060 -1.129182 0.028063 -0.007065 0.015139 0.032660 0.001593 0.034583 0.040925 0.007516 -0.221756 -0.095464 0.035465 0.059999 10.279534 10.154404 -2.564764 -2.890951 10.909326 2.091033 9.774873 0.000019 135 O 3.447319 4.942687 27.131737 -0.536199 32.138967 0.49208912E+03 0.11593468E+05 8.052269 6.859522 0.223307 2.129803 0.996507 27.257003 71.385788 0.725039 0.358571 -1.137093 -0.015750 0.015235 0.005984 0.022716 -0.027673 -0.006559 -0.038299 0.107598 0.081482 -0.087224 0.039464 0.047761 9.154062 7.122087 -0.138535 3.151547 6.294692 -1.064602 14.045406 0.000017 136 O 3.003211 6.928823 26.141923 -0.567718 37.771317 0.68830418E+03 0.17653330E+05 9.044213 8.267534 -0.190223 1.982373 0.993932 28.839017 79.067443 0.641294 0.372394 -1.125243 -0.021749 -0.013933 0.017468 0.031181 -0.005363 -0.063164 0.003210 -0.016583 -0.208063 -0.100740 0.040696 0.060043 9.645881 8.850294 1.657945 1.134654 12.028504 1.807532 8.058846 0.000015 137 O 3.614053 2.788482 20.419405 -0.449141 27.969959 0.40555273E+03 0.90602060E+04 7.206460 6.172172 0.954340 2.389237 0.998806 25.403981 63.782646 0.778315 0.352257 -1.147637 -0.028171 0.028110 0.010636 0.041194 0.029998 -0.062644 -0.007742 -0.025850 -0.239705 -0.108991 0.023997 0.084993 8.047304 8.910731 -3.303906 -2.143380 8.097726 2.789464 7.133454 0.000027 138 O -0.045835 5.329976 19.453908 -0.452856 24.437115 0.36762171E+03 0.80242466E+04 6.515457 5.833672 0.799832 2.330970 0.998752 25.491038 63.535895 0.808330 0.347148 -1.150315 0.023411 -0.013484 0.027776 0.038748 0.061453 0.045676 -0.055071 0.012534 -0.123730 -0.112704 0.030201 0.082503 6.729066 7.652480 -0.818175 2.417674 5.299102 0.211871 7.235616 0.000029 139 O 1.182068 1.483391 12.829173 -0.520868 32.312793 0.53545240E+03 0.12900852E+05 8.165663 7.240747 0.094134 2.096206 0.994650 27.321962 72.666496 0.692359 0.367178 -1.128916 -0.018498 -0.016623 0.010019 0.026813 0.037544 -0.028151 0.053625 0.042002 -0.002477 -0.085741 0.040482 0.045258 9.178382 8.381141 0.355328 2.660386 6.206467 1.894298 12.947538 0.000017 140 O -1.024955 13.992101 12.132821 -0.571823 39.187888 0.67223741E+03 0.17118411E+05 9.268564 8.133818 -0.096152 2.014828 0.994257 28.616662 77.860333 0.651730 0.369060 -1.129182 -0.028063 0.007065 0.015139 0.032660 0.001593 -0.034583 -0.040925 0.007516 -0.221756 -0.095464 0.035465 0.059999 10.279535 10.154404 -2.564761 2.890950 10.909326 -2.091032 9.774874 0.000017 141 O 3.706846 2.364656 13.315237 -0.536199 32.138976 0.49208932E+03 0.11593474E+05 8.052271 6.859524 0.223307 2.129803 0.996507 27.257004 71.385795 0.725039 0.358571 -1.137092 0.015750 -0.015235 0.005984 0.022715 -0.027673 0.006559 0.038299 0.107598 0.081482 -0.087224 0.039464 0.047761 9.154064 7.122093 -0.138535 -3.151552 6.294692 1.064599 14.045409 0.000017 142 O 4.150955 0.378520 12.325423 -0.567717 37.771323 0.68830430E+03 0.17653334E+05 9.044214 8.267534 -0.190222 1.982374 0.993932 28.839020 79.067453 0.641294 0.372394 -1.125243 0.021749 0.013933 0.017468 0.031181 -0.005363 0.063164 -0.003210 -0.016583 -0.208063 -0.100740 0.040696 0.060044 9.645882 8.850293 1.657942 -1.134654 12.028507 -1.807531 8.058846 0.000015 143 O 3.540113 4.518861 6.602905 -0.449141 27.969962 0.40555281E+03 0.90602082E+04 7.206460 6.172173 0.954340 2.389237 0.998806 25.403984 63.782654 0.778315 0.352257 -1.147637 0.028171 -0.028110 0.010636 0.041194 0.029998 0.062644 0.007741 -0.025850 -0.239706 -0.108991 0.023998 0.084993 8.047304 8.910731 -3.303906 2.143380 8.097726 -2.789464 7.133454 0.000033 144 O 1.558501 1.977367 5.637408 -0.452856 24.437113 0.36762166E+03 0.80242453E+04 6.515456 5.833672 0.799832 2.330971 0.998752 25.491036 63.535889 0.808330 0.347148 -1.150315 -0.023411 0.013485 0.027776 0.038748 0.061453 -0.045676 0.055071 0.012534 -0.123730 -0.112705 0.030201 0.082503 6.729066 7.652480 -0.818174 -2.417675 5.299102 -0.211870 7.235616 0.000030 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 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= 109120 The rms potential error without charges in kcal/mol is= 2.36782 The rms potential error with partial charges in kcal/mol is= 0.51534 The RRMSE value at monopole order= 0.21764 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51159 The RRMSE value at monopole order with cloud penetration is= 0.21606 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25726 The RRMSE value at dipole order= 0.10865 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24381 The RRMSE value at dipole order with cloud penetration= 0.10297 ****************************************************** 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.