182 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.304600 0.000000 0.000000 }, { 4.652289 12.888975 0.000000 }, { 3.508268 -0.000008 19.599591 }] Zn 9.043953 9.559237 0.233823 0.757712 Zn 6.667065 9.559233 9.565972 0.758378 Zn 8.421204 3.329730 19.365768 0.757712 Zn 10.798092 3.329734 10.033619 0.758378 H 6.776059 8.145832 1.307293 0.094421 H 6.210538 6.266619 2.467589 0.147644 H 10.076005 5.302523 2.573426 0.137628 H 10.515426 7.181736 1.389611 0.091402 H 9.344204 4.057448 4.374629 0.097093 H 8.990190 3.062419 3.202573 0.104691 H 6.188574 1.513164 4.756821 0.095338 H 6.390988 2.412815 3.480887 0.103372 H 12.924290 11.409320 2.849781 0.146329 H 11.807481 9.847176 1.626766 0.101136 H 8.728115 12.213592 1.379811 0.090718 H 5.168900 0.956361 2.475428 0.140997 H 13.994700 10.633398 15.810990 0.111313 H 14.073793 6.630082 15.810990 0.114379 H 7.457636 11.012333 18.443215 0.110824 H 6.696844 12.783285 1.062298 0.108458 H 8.934961 8.145829 8.492503 0.094173 H 9.500486 6.266617 7.332207 0.147191 H 5.635020 5.302521 7.226369 0.135631 H 5.195596 7.181733 8.410184 0.093655 H 6.366823 4.057447 5.425167 0.096597 H 6.720839 3.062418 6.597222 0.104531 H 9.522458 1.513164 5.042975 0.094477 H 9.320042 2.412814 6.318908 0.101910 H 12.091325 11.409318 6.950015 0.144888 H 13.208136 9.847174 8.173029 0.102105 H 6.982899 12.213589 8.419984 0.090562 H 10.542133 0.956359 7.324367 0.142436 H 14.529184 10.633399 13.588396 0.110788 H 5.145498 6.630083 13.588396 0.115531 H 11.761648 11.012336 10.956171 0.111314 H 9.014168 12.783282 8.737498 0.107261 H 10.689098 4.743135 18.292298 0.094421 H 11.254619 6.622348 17.132002 0.147644 H 7.389152 7.586444 17.026165 0.137628 H 6.949731 5.707231 18.209980 0.091402 H 8.120953 8.831519 15.224962 0.097093 H 8.474967 9.826548 16.397018 0.104691 H 11.276583 11.375803 14.842770 0.095339 H 11.074169 10.476152 16.118704 0.103372 H 4.540867 1.479647 16.749810 0.146330 H 5.657676 3.041791 17.972825 0.101136 H 8.737042 0.675375 18.219780 0.090718 H 12.296257 11.932606 17.124163 0.140997 H 3.470457 2.255569 3.788601 0.111313 H 3.391364 6.258885 3.788601 0.114380 H 10.007521 1.876634 1.156376 0.110824 H 10.768313 0.105682 18.537293 0.108458 H 8.530196 4.743138 11.107088 0.094173 H 7.964671 6.622350 12.267384 0.147191 H 11.830137 7.586446 12.373222 0.135631 H 12.269561 5.707234 11.189407 0.093655 H 11.098334 8.831520 14.174424 0.096597 H 10.744318 9.826549 13.002369 0.104531 H 7.942699 11.375803 14.556616 0.094477 H 8.145115 10.476153 13.280683 0.101910 H 5.373832 1.479649 12.649576 0.144888 H 4.257021 3.041793 11.426562 0.102105 H 10.482258 0.675378 11.179607 0.090562 H 6.923024 11.932608 12.275224 0.142436 H 2.935973 2.255568 6.011195 0.110788 H 12.319659 6.258884 6.011195 0.115531 H 5.703509 1.876631 8.643420 0.111313 H 8.450989 0.105685 10.862093 0.107261 C 7.451710 7.563250 1.567967 0.108848 C 7.102773 6.439331 2.269633 -0.259555 C 8.076659 5.586081 2.673384 0.339914 C 9.384200 5.872216 2.326471 -0.255162 C 9.633807 6.998713 1.620886 0.119504 C 8.619636 3.596796 3.923838 -0.079988 C 6.849186 1.873024 4.143354 -0.076039 C 11.485767 12.806484 2.818421 0.330987 C 12.066223 11.592343 2.542067 -0.259166 C 11.386516 10.651448 1.816882 0.101864 C 9.598720 12.051191 1.664005 0.115440 C 5.584450 0.136622 2.338231 -0.267106 C 13.664905 8.602095 17.539674 0.570191 C 13.989363 8.627873 16.061865 -0.015706 C 14.114182 9.823970 15.366079 -0.131132 C 14.141625 7.439510 15.358240 -0.116810 C 9.777805 10.504507 19.470234 0.593541 C 8.939887 11.739270 19.550592 -0.029136 C 7.744445 11.759893 18.917525 -0.121527 C 1.229396 -0.025778 0.625227 -0.129784 C 8.259311 7.563247 8.231828 0.109034 C 8.608250 6.439329 7.530163 -0.258152 C 7.634365 5.586079 7.126411 0.338795 C 6.326824 5.872214 7.473324 -0.252689 C 6.077215 6.998710 8.178909 0.115729 C 7.091392 3.596795 5.875957 -0.080211 C 8.861845 1.873024 5.656442 -0.073315 C 13.529845 12.806483 6.981374 0.331189 C 12.949391 11.592341 7.257729 -0.257023 C 13.629100 10.651446 7.982913 0.102387 C 6.112294 12.051188 8.135790 0.115006 C 10.126584 0.136620 7.461564 -0.270652 C 5.554382 8.602097 11.859713 0.571542 C 14.534524 8.627874 13.337522 -0.017049 C 14.409704 9.823971 14.033307 -0.129353 C 14.382265 7.439511 14.041147 -0.116955 C 9.441479 10.504511 9.929153 0.591811 C 10.279395 11.739274 9.848794 -0.028349 C 11.474837 11.759897 10.481861 -0.124394 C 5.177038 -0.025782 9.174569 -0.127050 C 10.013447 5.325717 18.031624 0.108848 C 10.362384 6.449636 17.329958 -0.259555 C 9.388498 7.302886 16.926207 0.339914 C 8.080957 7.016751 17.273120 -0.255162 C 7.831350 5.890254 17.978705 0.119504 C 8.845521 9.292171 15.675753 -0.079988 C 10.615971 11.015943 15.456237 -0.076039 C 5.979390 0.082483 16.781170 0.330987 C 5.398934 1.296624 17.057524 -0.259166 C 6.078641 2.237519 17.782709 0.101864 C 7.866437 0.837776 17.935586 0.115440 C 11.880707 12.752345 17.261360 -0.267106 C 3.800252 4.286872 2.059917 0.570191 C 3.475794 4.261094 3.537726 -0.015706 C 3.350975 3.064997 4.233512 -0.131132 C 3.323532 5.449457 4.241351 -0.116810 C 7.687352 2.384460 0.129357 0.593541 C 8.525270 1.149697 0.048999 -0.029136 C 9.720712 1.129074 0.682066 -0.121527 C 11.583472 0.025770 18.974364 -0.129784 C 9.205846 5.325720 11.367763 0.109034 C 8.856907 6.449638 12.069428 -0.258152 C 9.830792 7.302888 12.473180 0.338795 C 11.138333 7.016753 12.126267 -0.252689 C 11.387942 5.890257 11.420682 0.115729 C 10.373765 9.292172 13.723634 -0.080211 C 8.603312 11.015943 13.943149 -0.073315 C 3.935312 0.082484 12.618217 0.331189 C 4.515766 1.296626 12.341862 -0.257023 C 3.836057 2.237521 11.616678 0.102387 C 11.352863 0.837779 11.463801 0.115006 C 7.338573 12.752347 12.138027 -0.270652 C 11.910775 4.286870 7.739878 0.571542 C 2.930633 4.261093 6.262069 -0.017049 C 3.055453 3.064996 5.566284 -0.129354 C 3.082892 5.449456 5.558444 -0.116955 C 8.023678 2.384456 9.670438 0.591811 C 7.185762 1.149693 9.750797 -0.028349 C 5.990320 1.129070 9.117730 -0.124395 C 7.635830 0.025774 10.425022 -0.127051 C 7.855515 2.719572 4.899898 0.088791 C 9.609642 10.169395 14.699693 0.088791 N 8.694134 7.863305 1.236734 -0.248937 N 10.151597 10.843752 1.373931 -0.243300 N 7.016887 7.863302 8.563061 -0.248155 N 5.559418 10.843749 8.425864 -0.244557 N 8.771023 5.025662 18.362857 -0.248937 N 7.313560 2.045215 18.225660 -0.243300 N 10.448270 5.025665 11.036530 -0.248155 N 11.905739 2.045218 11.173727 -0.244557 O 7.663093 4.536660 3.414249 -0.184722 O 7.550251 0.813035 3.506367 -0.181553 O 13.186998 9.668013 18.019864 -0.562984 O 13.885592 7.591599 18.190380 -0.557702 O 7.418640 10.653769 0.333193 -0.586938 O 9.326000 9.461015 19.041003 -0.571957 O 8.047934 4.536659 6.385547 -0.183198 O 8.160782 0.813034 6.293429 -0.180180 O 6.032287 9.668016 11.379523 -0.562995 O 5.333697 7.591602 11.209006 -0.558794 O 8.292376 10.653765 9.466602 -0.585791 O 9.893286 9.461019 10.358384 -0.571387 O 9.802064 8.352307 16.185342 -0.184722 O 9.914906 12.075932 16.093224 -0.181553 O 4.278159 3.220954 1.579727 -0.562984 O 3.579565 5.297368 1.409211 -0.557702 O 10.046517 2.235198 19.266398 -0.586938 O 8.139157 3.427952 0.558588 -0.571957 O 9.417223 8.352308 13.214044 -0.183198 O 9.304375 12.075933 13.306162 -0.180180 O 11.432870 3.220951 8.220068 -0.562995 O 12.131460 5.297365 8.390585 -0.558794 O 9.172781 2.235202 10.132989 -0.585791 O 7.571871 3.427948 9.241207 -0.571387 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 9.043953 9.559237 0.233823 0.757712 98.121658 0.20146278E+04 0.65235548E+05 17.284572 14.613412 0.340325 1.954578 0.996872 48.315997 132.603730 0.475857 0.397502 -1.146892 -0.036281 0.041071 -0.087892 0.103577 -0.056878 -0.007748 0.009957 0.050812 -0.084168 -0.049125 -0.028543 0.077667 19.968301 17.622331 1.471967 -1.069632 22.093073 -0.444016 20.189500 0.000002 2 Zn 6.667065 9.559233 9.565972 0.758378 98.081415 0.20136703E+04 0.65197136E+05 17.281139 14.611249 0.340499 1.954722 0.996937 48.301956 132.559917 0.475826 0.397574 -1.146835 0.036086 0.041550 0.087439 0.103315 0.056233 -0.007464 -0.010319 0.050807 -0.084094 -0.048778 -0.028285 0.077063 19.963506 17.617769 -1.468568 -1.070091 22.087785 0.442364 20.184964 0.000002 3 Zn 8.421204 3.329730 19.365768 0.757712 98.121660 0.20146279E+04 0.65235553E+05 17.284573 14.613412 0.340325 1.954578 0.996872 48.315998 132.603734 0.475857 0.397502 -1.146892 0.036281 -0.041071 0.087892 0.103577 -0.056878 -0.007748 0.009957 0.050812 -0.084168 -0.049125 -0.028543 0.077667 19.968302 17.622331 1.471967 -1.069632 22.093073 -0.444017 20.189500 0.000002 4 Zn 10.798092 3.329734 10.033619 0.758378 98.081411 0.20136703E+04 0.65197136E+05 17.281139 14.611249 0.340500 1.954723 0.996937 48.301956 132.559915 0.475826 0.397574 -1.146835 -0.036086 -0.041550 -0.087439 0.103315 0.056233 -0.007464 -0.010319 0.050807 -0.084094 -0.048778 -0.028285 0.077063 19.963505 17.617769 -1.468569 -1.070091 22.087784 0.442365 20.184963 0.000002 5 H 6.776059 8.145832 1.307293 0.094421 1.175053 0.83239639E+01 0.82225065E+02 1.809016 1.659978 -1.084361 2.354924 0.997109 3.571746 9.908337 0.499489 1.241383 -0.717018 -0.039804 0.024451 -0.011235 0.048046 -0.003911 -0.006060 -0.002611 0.015367 -0.053152 -0.019277 0.001002 0.018275 1.893632 1.930617 -0.553807 0.264055 2.165720 -0.434374 1.584559 -0.000000 6 H 6.210538 6.266619 2.467589 0.147644 0.957485 0.68615899E+01 0.65339680E+02 1.656058 1.572033 -1.059911 2.400864 0.997439 3.390311 9.592006 0.476238 1.350609 -0.693937 -0.031783 -0.006919 0.002784 0.032647 -0.002831 -0.003285 -0.009037 0.006198 -0.027265 -0.015080 0.006333 0.008748 1.678867 2.166408 0.195035 -0.195712 1.457474 -0.137493 1.412719 0.000000 7 H 10.076005 5.302523 2.573426 0.137628 0.965077 0.69276565E+01 0.66791355E+02 1.716307 1.617342 -1.337946 2.257966 0.993607 3.719350 10.939775 0.448667 1.415952 -0.678967 0.023801 -0.020310 0.001388 0.031320 -0.003523 -0.002413 -0.007771 0.001991 -0.026216 -0.013283 0.004507 0.008776 1.762420 1.966299 -0.369822 0.181830 1.816488 -0.298823 1.504474 -0.000000 8 H 10.515426 7.181736 1.389611 0.091402 1.181216 0.85252503E+01 0.85160785E+02 1.849870 1.708684 -1.163988 2.323388 0.995336 3.674633 10.427003 0.477448 1.284245 -0.707262 0.046656 0.001965 -0.016342 0.049474 0.003057 -0.004972 -0.005273 0.012859 -0.042009 -0.016213 0.000817 0.015396 1.907949 2.461633 0.236168 -0.278613 1.674622 -0.199803 1.587590 0.000001 9 H 9.344204 4.057448 4.374629 0.097093 1.063485 0.84426603E+01 0.85170711E+02 1.803815 1.760271 -1.271497 2.262452 0.992561 3.987923 11.837484 0.441148 1.376293 -0.686640 0.026962 0.016650 0.017860 0.036375 0.003525 0.010938 -0.002944 -0.006245 -0.027587 -0.016810 0.006994 0.009816 1.828936 1.952379 0.278872 0.260407 1.704008 0.079897 1.830422 -0.000000 10 H 8.990190 3.062419 3.202573 0.104691 1.014951 0.78180421E+01 0.77298791E+02 1.749785 1.695222 -1.185612 2.312262 0.993562 3.814331 11.175988 0.449412 1.378436 -0.686992 0.010578 -0.020372 -0.029214 0.037153 -0.007199 -0.002317 0.001602 0.000497 0.007172 -0.008419 0.000900 0.007519 1.786574 1.509093 -0.100054 -0.210832 1.783094 0.355359 2.067534 -0.000001 11 H 6.188574 1.513164 4.756821 0.095338 1.244813 0.10440105E+02 0.10963728E+03 1.925701 1.899222 -1.125221 2.333287 0.994318 3.808756 11.058068 0.450168 1.295621 -0.706158 -0.023111 -0.011751 0.025732 0.036528 0.006873 -0.014811 0.000845 -0.010898 -0.004307 -0.019282 0.005199 0.014082 1.933687 1.963790 0.165358 -0.278378 1.726713 -0.082932 2.110558 -0.000001 12 H 6.390988 2.412815 3.480887 0.103372 0.968740 0.74669731E+01 0.73328819E+02 1.721267 1.676298 -1.285917 2.263674 0.992667 3.923539 11.634537 0.441964 1.411202 -0.679762 -0.013403 0.020602 -0.029174 0.038147 -0.006764 0.000225 0.000968 -0.000078 0.035715 -0.012745 0.000786 0.011959 1.750883 1.630540 -0.109615 0.292168 1.750811 -0.201688 1.871299 -0.000000 13 H 12.924290 11.409320 2.849781 0.146329 1.043238 0.77419676E+01 0.74692680E+02 1.654052 1.596315 -0.874841 2.486734 0.999272 3.164146 8.520922 0.514354 1.234290 -0.721988 0.032919 -0.007220 0.009439 0.034998 -0.008234 0.011482 0.006986 0.003761 -0.029884 -0.020146 0.005383 0.014763 1.655405 2.028391 -0.150960 0.230763 1.453333 0.004398 1.484491 -0.000001 14 H 11.807481 9.847176 1.626766 0.101136 1.068726 0.75247268E+01 0.72152337E+02 1.684439 1.572666 -0.729402 2.539163 0.999715 3.255248 8.767237 0.518242 1.232575 -0.721536 0.026699 -0.039878 -0.011668 0.049389 -0.009596 0.008507 0.008402 0.000020 -0.036521 -0.020559 0.004875 0.015683 1.729696 1.569505 -0.312985 -0.075169 2.235303 0.212441 1.384280 0.000000 15 H 8.728115 12.213592 1.379811 0.090718 1.104439 0.74721044E+01 0.72426034E+02 1.783526 1.606302 -1.039322 2.370962 0.997227 3.671877 10.359251 0.487991 1.294919 -0.703796 -0.041702 0.013910 -0.010487 0.045195 -0.011738 0.000257 0.002575 -0.001076 -0.034003 -0.012075 -0.005442 0.017516 1.890989 2.647882 -0.036593 0.516275 1.467064 0.059664 1.558020 -0.000000 16 H 5.168900 0.956361 2.475428 0.140997 0.919932 0.64998970E+01 0.61401014E+02 1.631440 1.542119 -1.295430 2.273720 0.995308 3.605777 10.345582 0.472581 1.372021 -0.687410 -0.013773 0.026932 -0.001714 0.030298 -0.000430 0.004717 0.005173 0.009670 -0.020615 -0.010950 0.001224 0.009725 1.669636 1.540365 -0.269731 0.021938 2.048762 0.268532 1.419781 -0.000000 17 H 13.994700 10.633398 15.810990 0.111313 1.051226 0.76392503E+01 0.73840731E+02 1.679013 1.594482 -0.985339 2.407300 0.998213 3.419519 9.375944 0.507739 1.248016 -0.716244 -0.003799 0.032728 0.015847 0.036561 0.001096 -0.001319 0.002094 -0.029304 0.002213 -0.015185 0.000559 0.014626 1.706398 1.499296 -0.153527 -0.143434 1.887429 0.389181 1.732470 -0.000001 18 H 14.073793 6.630082 15.810990 0.114379 1.110943 0.81643497E+01 0.79638814E+02 1.697639 1.615450 -0.970628 2.415655 0.998605 3.331183 8.953225 0.523849 1.198662 -0.728956 -0.001328 -0.034482 0.014041 0.037254 0.000054 -0.003113 0.000045 -0.030710 -0.011838 -0.014316 -0.003012 0.017328 1.714836 1.430149 0.040865 -0.049278 1.965484 -0.377030 1.748876 0.000000 19 H 7.457636 11.012333 18.443215 0.110824 1.015940 0.74132227E+01 0.71857216E+02 1.702905 1.617812 -1.035157 2.382023 0.997977 3.598588 10.219314 0.477268 1.323976 -0.698500 -0.013503 -0.028446 -0.018088 0.036314 0.005276 0.010890 0.010200 0.004658 -0.012496 -0.014466 -0.003348 0.017814 1.734938 1.564949 0.114198 0.098235 1.967542 0.439941 1.672322 -0.000001 20 H 6.696844 12.783285 1.062298 0.108458 1.063080 0.75667153E+01 0.73403897E+02 1.729619 1.613559 -0.961060 2.414863 0.998371 3.538730 9.912451 0.489329 1.290309 -0.706057 0.032602 -0.004632 0.017654 0.037363 0.002044 0.013248 0.004673 0.006700 -0.011656 -0.013898 -0.001950 0.015849 1.790544 2.356036 -0.157979 0.378178 1.478502 0.031467 1.537093 -0.000001 21 H 8.934961 8.145829 8.492503 0.094173 1.180705 0.83723151E+01 0.82832315E+02 1.815509 1.665282 -1.096066 2.349455 0.997001 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0.71889885E+02 1.703878 1.618833 -1.043945 2.378278 0.997891 3.600627 10.231688 0.476672 1.325340 -0.698207 0.013636 -0.028344 0.018203 0.036341 -0.005267 0.010543 -0.010096 0.004285 -0.012628 -0.014201 -0.003265 0.017467 1.735900 1.566027 -0.114073 0.098232 1.968463 -0.439984 1.673209 -0.000001 36 H 9.014168 12.783282 8.737498 0.107261 1.067597 0.76049174E+01 0.73870400E+02 1.734793 1.617813 -0.973626 2.409033 0.998278 3.546574 9.942183 0.488581 1.290605 -0.705989 -0.033110 -0.005261 -0.017434 0.037788 -0.002407 0.013193 -0.004697 0.006671 -0.011323 -0.013724 -0.002219 0.015943 1.796189 2.365006 0.158834 0.380475 1.482222 -0.031511 1.541338 -0.000001 37 H 10.689098 4.743135 18.292298 0.094421 1.175053 0.83239632E+01 0.82225061E+02 1.809016 1.659979 -1.084361 2.354924 0.997109 3.571746 9.908339 0.499489 1.241384 -0.717018 0.039804 -0.024451 0.011235 0.048046 -0.003911 -0.006060 -0.002611 0.015367 -0.053152 -0.019277 0.001002 0.018275 1.893632 1.930617 -0.553807 0.264055 2.165720 -0.434374 1.584560 -0.000000 38 H 11.254619 6.622348 17.132002 0.147644 0.957485 0.68615897E+01 0.65339675E+02 1.656058 1.572032 -1.059911 2.400865 0.997439 3.390311 9.592004 0.476238 1.350608 -0.693937 0.031783 0.006919 -0.002784 0.032647 -0.002831 -0.003285 -0.009037 0.006198 -0.027265 -0.015080 0.006333 0.008748 1.678866 2.166407 0.195035 -0.195712 1.457473 -0.137493 1.412718 0.000000 39 H 7.389152 7.586444 17.026165 0.137628 0.965077 0.69276569E+01 0.66791361E+02 1.716307 1.617342 -1.337946 2.257966 0.993607 3.719350 10.939776 0.448667 1.415952 -0.678967 -0.023801 0.020310 -0.001388 0.031320 -0.003523 -0.002413 -0.007771 0.001991 -0.026216 -0.013283 0.004507 0.008776 1.762421 1.966299 -0.369822 0.181830 1.816488 -0.298823 1.504474 -0.000000 40 H 6.949731 5.707231 18.209980 0.091402 1.181216 0.85252494E+01 0.85160772E+02 1.849870 1.708684 -1.163988 2.323388 0.995336 3.674633 10.427002 0.477448 1.284244 -0.707262 -0.046656 -0.001965 0.016342 0.049474 0.003057 -0.004972 -0.005273 0.012859 -0.042009 -0.016213 0.000817 0.015396 1.907948 2.461632 0.236167 -0.278613 1.674622 -0.199803 1.587590 0.000001 41 H 8.120953 8.831519 15.224962 0.097093 1.063485 0.84426612E+01 0.85170720E+02 1.803814 1.760271 -1.271497 2.262452 0.992561 3.987923 11.837483 0.441148 1.376293 -0.686641 -0.026962 -0.016650 -0.017860 0.036375 0.003525 0.010938 -0.002944 -0.006245 -0.027587 -0.016810 0.006994 0.009816 1.828936 1.952379 0.278872 0.260407 1.704008 0.079897 1.830421 -0.000000 42 H 8.474967 9.826548 16.397018 0.104691 1.014951 0.78180409E+01 0.77298782E+02 1.749785 1.695223 -1.185612 2.312262 0.993562 3.814331 11.175991 0.449412 1.378437 -0.686991 -0.010578 0.020372 0.029214 0.037153 -0.007199 -0.002317 0.001602 0.000497 0.007172 -0.008419 0.000900 0.007519 1.786574 1.509093 -0.100054 -0.210832 1.783095 0.355359 2.067535 -0.000001 43 H 11.276583 11.375803 14.842770 0.095339 1.244813 0.10440105E+02 0.10963729E+03 1.925701 1.899222 -1.125221 2.333287 0.994318 3.808756 11.058069 0.450168 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0.72152335E+02 1.684439 1.572666 -0.729402 2.539163 0.999715 3.255248 8.767236 0.518243 1.232575 -0.721536 -0.026699 0.039878 0.011668 0.049389 -0.009596 0.008507 0.008402 0.000020 -0.036521 -0.020559 0.004875 0.015683 1.729696 1.569505 -0.312985 -0.075169 2.235303 0.212441 1.384280 0.000000 47 H 8.737042 0.675375 18.219780 0.090718 1.104440 0.74721052E+01 0.72426040E+02 1.783526 1.606302 -1.039321 2.370962 0.997227 3.671877 10.359250 0.487991 1.294919 -0.703796 0.041702 -0.013910 0.010487 0.045195 -0.011738 0.000257 0.002575 -0.001076 -0.034003 -0.012075 -0.005442 0.017516 1.890989 2.647882 -0.036593 0.516275 1.467064 0.059664 1.558020 -0.000000 48 H 12.296257 11.932606 17.124163 0.140997 0.919932 0.64998986E+01 0.61401030E+02 1.631440 1.542119 -1.295430 2.273720 0.995308 3.605777 10.345580 0.472581 1.372020 -0.687410 0.013773 -0.026932 0.001714 0.030298 -0.000430 0.004717 0.005173 0.009670 -0.020615 -0.010950 0.001224 0.009725 1.669636 1.540364 -0.269731 0.021938 2.048762 0.268532 1.419781 -0.000000 49 H 3.470457 2.255569 3.788601 0.111313 1.051221 0.76392061E+01 0.73840256E+02 1.679015 1.594484 -0.985339 2.407300 0.998213 3.419508 9.375936 0.507736 1.248025 -0.716242 0.003799 -0.032728 -0.015847 0.036561 0.001096 -0.001319 0.002094 -0.029304 0.002213 -0.015185 0.000559 0.014626 1.706400 1.499297 -0.153527 -0.143434 1.887430 0.389181 1.732472 -0.000001 50 H 3.391364 6.258885 3.788601 0.114380 1.110942 0.81643444E+01 0.79638751E+02 1.697638 1.615449 -0.970628 2.415656 0.998605 3.331182 8.953222 0.523849 1.198662 -0.728956 0.001328 0.034482 -0.014041 0.037254 0.000054 -0.003113 0.000045 -0.030710 -0.011838 -0.014316 -0.003012 0.017328 1.714835 1.430148 0.040865 -0.049278 1.965483 -0.377030 1.748875 0.000000 51 H 10.007521 1.876634 1.156376 0.110824 1.015940 0.74132221E+01 0.71857210E+02 1.702905 1.617812 -1.035157 2.382023 0.997977 3.598588 10.219315 0.477268 1.323977 -0.698500 0.013503 0.028446 0.018088 0.036314 0.005276 0.010890 0.010200 0.004658 -0.012496 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0.167400 10.270730 5.708570 -0.256473 0.035043 14.190915 -7.305174 10.912705 0.000001 172 O 9.914906 12.075932 16.093224 -0.181553 30.310040 0.35980806E+03 0.78274653E+04 7.925476 5.896618 0.221680 2.206155 0.998206 22.454278 56.244211 0.776943 0.362382 -1.135727 0.163934 -0.059595 -0.005626 0.174521 -0.014056 -0.000171 0.123080 -0.150139 -0.092566 -0.108498 -0.059183 0.167681 9.840245 6.140809 1.957403 2.028535 12.601631 6.887918 10.778295 0.000000 173 O 4.278159 3.220954 1.579727 -0.562984 36.673746 0.55079062E+03 0.13289181E+05 8.666824 7.188703 0.559517 2.234554 0.998043 27.322152 71.389467 0.721520 0.351840 -1.147484 -0.009294 0.042000 -0.013782 0.045170 -0.018733 -0.035868 0.044983 0.007339 -0.035025 -0.054821 -0.011609 0.066431 9.764178 7.676948 -2.662638 -3.114502 9.598095 3.239351 12.017489 0.000001 174 O 3.579565 5.297368 1.409211 -0.557702 29.793862 0.45662722E+03 0.10490503E+05 7.411347 6.482996 1.133837 2.413919 0.999252 26.865106 68.023800 0.772415 0.345160 -1.155444 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0.84363006E+04 8.216875 6.104852 0.157302 2.183931 0.997820 22.665339 57.301167 0.757579 0.365977 -1.132381 0.169019 0.023089 -0.014855 0.171234 0.062510 0.024485 0.115676 -0.113847 -0.099052 -0.110358 -0.058010 0.168368 10.251545 5.699490 0.256198 0.035237 14.162585 7.288971 10.892560 0.000001 178 O 9.304375 12.075933 13.306162 -0.180180 30.299093 0.35965346E+03 0.78236194E+04 7.926206 5.897216 0.211582 2.203116 0.998191 22.441936 56.219963 0.776500 0.362611 -1.135496 -0.165130 -0.059234 0.005091 0.175506 0.013615 0.000252 -0.123729 -0.149304 -0.092916 -0.109279 -0.058631 0.167910 9.841187 6.142106 -1.958737 2.030261 12.602376 -6.888240 10.779078 0.000000 179 O 11.432870 3.220951 8.220068 -0.562995 36.679718 0.55088749E+03 0.13292102E+05 8.667737 7.189362 0.558052 2.234143 0.998035 27.323058 71.393380 0.721483 0.351843 -1.147482 0.009422 0.041586 0.013388 0.044692 0.018860 -0.035733 -0.044755 0.008584 -0.034337 -0.054553 -0.011713 0.066266 9.765171 7.677750 2.663269 -3.114728 9.599900 -3.239672 12.017863 0.000001 180 O 12.131460 5.297365 8.390585 -0.558794 29.848005 0.45766250E+03 0.10520608E+05 7.421592 6.491456 1.129762 2.412607 0.999245 26.884483 68.101042 0.771686 0.345279 -1.155305 -0.002090 -0.012319 0.003284 0.012919 -0.024979 0.042688 0.060160 0.049657 -0.156076 -0.106697 0.040169 0.066528 7.963931 6.092754 1.044773 -0.175819 8.768249 3.077011 9.030790 0.000002 181 O 9.172781 2.235202 10.132989 -0.585791 40.789434 0.56834037E+03 0.13889717E+05 9.482316 7.426045 0.098623 2.082842 0.994921 28.040028 74.948867 0.688784 0.363863 -1.132221 -0.027304 0.028977 -0.020506 0.044784 0.002242 0.005775 0.003899 0.113187 -0.003608 -0.056298 -0.001523 0.057820 11.074796 18.187120 2.436032 3.440242 8.321297 0.071935 6.715973 0.000000 182 O 7.571871 3.427948 9.241207 -0.571387 32.044525 0.49653469E+03 0.11664531E+05 7.850561 6.827907 0.915941 2.340953 0.998904 27.293460 70.191960 0.740511 0.352093 -1.148164 0.019368 -0.013651 0.007641 0.024897 -0.056805 -0.019867 0.002339 -0.090273 0.220875 -0.110917 0.033033 0.077884 8.399201 6.278512 -1.193663 1.110748 12.082415 -2.472660 6.836677 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000073 The total net atomic charge of the unit cell is 0.000005 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= 43510 The rms potential error without charges in kcal/mol is= 2.54578 The rms potential error with partial charges in kcal/mol is= 1.16158 The RRMSE value at monopole order= 0.45628 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17932 The RRMSE value at monopole order with cloud penetration is= 0.46324 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31090 The RRMSE value at dipole order= 0.12212 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31264 The RRMSE value at dipole order with cloud penetration= 0.12281 ****************************************************** 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.