276 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.345500 0.000000 0.000000 }, { -6.836252 18.097348 0.000000 }, { -6.836252 -8.646847 15.897989 }] Zn -6.707194 13.589407 7.021188 0.862650 Zn 8.903545 -1.735833 12.919342 0.862719 Zn 4.262614 5.464521 4.647936 0.862664 Zn -2.066263 6.389054 15.292594 0.862635 Zn 12.380190 -4.138906 8.876801 0.862649 Zn -3.230549 11.186334 2.978647 0.862720 Zn 1.410382 3.985980 11.250053 0.862665 Zn 7.739259 3.061447 0.605395 0.862636 Zn 1.463259 6.448353 14.062248 1.000898 Zn 4.209737 3.002148 1.835741 1.000898 Zn -5.515401 14.096175 3.514409 1.000864 Zn 11.188397 -4.645674 12.383580 1.000864 H 5.722715 14.398701 3.383092 0.122899 H 9.589182 14.272166 2.171665 0.129641 H 8.676381 14.055276 6.120726 0.134308 H -4.400777 4.464508 13.635705 0.135073 H -5.263354 3.196705 11.913953 0.117870 H 1.016736 7.686758 3.325859 0.122878 H 0.940288 5.193614 0.130364 0.129635 H -1.931461 8.026403 0.581866 0.134833 H 7.249034 6.938466 5.546808 0.135086 H 9.536285 7.221527 5.611990 0.117856 H 1.061769 -0.685885 8.341675 0.122897 H 2.546475 -0.043270 4.624725 0.129641 H 2.426761 2.981283 7.328973 0.134277 H -5.731761 10.765465 8.745484 0.135071 H -4.850549 8.653338 9.025288 0.117878 H 5.677682 -3.972851 14.265266 0.122884 H 7.982994 -7.235144 13.575293 0.129644 H 4.318159 -7.643798 15.271608 0.134279 H 8.580018 0.637510 10.437030 0.135065 H 9.123480 1.764895 8.500655 0.117865 H -0.049719 -4.948200 12.514897 0.122899 H -3.916186 -4.821665 13.726324 0.129640 H -3.003385 -4.604775 9.777263 0.134308 H 10.073773 4.985993 2.262284 0.135073 H 10.936350 6.253796 3.984036 0.117870 H 4.656260 1.763743 12.572130 0.122878 H 4.732708 4.256887 15.767625 0.129635 H 7.604457 1.424098 15.316123 0.134833 H -1.576038 2.512035 10.351181 0.135085 H -3.863289 2.228974 10.285999 0.117855 H 4.611227 10.136386 7.556314 0.122897 H 3.126521 9.493771 11.273264 0.129641 H 3.246235 6.469218 8.569016 0.134278 H 11.404757 -1.314964 7.152505 0.135071 H 10.523545 0.797163 6.872701 0.117879 H -0.004686 13.423352 1.632723 0.122884 H -2.309998 16.685645 2.322696 0.129644 H 1.354837 17.094299 0.626381 0.134280 H -2.907022 8.812991 5.460959 0.135065 H -3.450484 7.685606 7.397334 0.117865 H 1.404070 -2.123387 15.443307 0.184033 H -0.061181 -1.567898 15.403562 0.162956 H 7.934941 7.967436 0.074721 0.159097 H 0.782942 -1.477380 12.039547 0.177355 H -0.246231 -2.031000 13.084045 0.167948 H 1.210903 -2.607621 13.039531 0.177976 H 0.443360 0.846041 12.851934 0.184056 H 0.634333 1.171338 14.373372 0.162938 H -0.607572 0.339554 13.899612 0.159123 H 3.107160 -1.211871 13.880534 0.177349 H 2.821037 0.250887 14.365423 0.167942 H 2.712013 -0.104311 12.842396 0.177973 H 2.482367 13.835679 6.883829 0.184024 H 1.444932 13.239632 7.896531 0.162946 H 7.859886 -3.689291 6.939472 0.159091 H 1.658589 10.676996 5.567476 0.177318 H 1.812792 11.041082 7.084144 0.167943 H 2.867127 11.555914 6.044415 0.177973 H -0.634938 11.631170 5.513423 0.184040 H -0.871780 13.108004 5.982413 0.162961 H -0.532517 11.996282 7.034860 0.159106 H 2.231513 13.377948 4.454617 0.177349 H 0.762015 13.923000 4.467335 0.167956 H 1.055788 12.476349 3.939522 0.178009 H 4.268926 11.573888 0.454682 0.184033 H 5.734177 11.018399 0.494427 0.162956 H -2.261945 1.483065 15.823268 0.159097 H 4.890054 10.927881 3.858442 0.177355 H 5.919227 11.481501 2.813944 0.167948 H 4.462093 12.058122 2.858458 0.177976 H 5.229636 8.604460 3.046055 0.184056 H 5.038663 8.279163 1.524617 0.162938 H 6.280568 9.110947 1.998377 0.159123 H 2.565836 10.662372 2.017455 0.177349 H 2.851959 9.199614 1.532566 0.167942 H 2.960983 9.554812 3.055593 0.177973 H 3.190629 -4.385178 9.014160 0.184024 H 4.228064 -3.789131 8.001458 0.162946 H -2.186890 13.139792 8.958517 0.159090 H 4.014407 -1.226495 10.330513 0.177318 H 3.860204 -1.590581 8.813845 0.167943 H 2.805869 -2.105413 9.853574 0.177973 H 6.307934 -2.180669 10.384566 0.184040 H 6.544776 -3.657503 9.915576 0.162961 H 6.205513 -2.545781 8.863129 0.159106 H 3.441483 -3.927447 11.443372 0.177349 H 4.910981 -4.472499 11.430654 0.167956 H 4.617208 -3.025848 11.958467 0.178009 C 5.989236 14.217117 6.036784 0.574130 C 7.092990 14.486562 1.095371 0.605552 C 7.043099 14.237512 4.935531 -0.019264 C 6.628933 14.339275 3.584520 -0.137005 C 7.593135 14.349436 2.533027 -0.041945 C 9.397946 14.134211 4.213762 -0.025228 C 8.958468 14.255611 2.855597 -0.120487 C 8.409368 14.130202 5.232982 -0.105040 C -2.441072 4.439107 12.917116 0.125190 C 10.882733 13.985095 4.611371 0.603041 C -3.853528 4.139736 12.958451 -0.160684 C -4.347277 3.352442 11.953698 -0.090091 C -1.153544 9.184230 2.885803 0.574287 C 2.452059 5.659655 2.351313 0.605566 C -0.567527 8.030342 2.080252 -0.019048 C 0.614487 7.397839 2.538432 -0.136871 C 1.190902 6.322795 1.798539 -0.041935 C -0.614456 6.538398 0.118440 -0.024948 C 0.571268 5.901190 0.608893 -0.120381 C -1.160206 7.602943 0.883292 -0.106545 C 7.277311 5.589765 3.953830 0.125127 C -8.140028 -2.509162 14.693875 0.603052 C 7.803788 6.501529 4.942685 -0.160682 C 9.158906 6.693441 4.945864 -0.090079 C 1.325789 1.733796 9.446903 0.574203 C 1.463828 -2.068294 6.095289 0.605562 C 1.679134 1.240855 8.048357 -0.019320 C 1.437595 -0.113917 7.711638 -0.137005 C 1.768829 -0.604947 6.413726 -0.041953 C 2.607927 1.641900 5.800381 -0.025245 C 2.339075 0.272844 5.474949 -0.120479 C 2.262324 2.094722 7.100996 -0.104975 C -5.015475 11.005839 6.799570 0.125186 C 3.272107 2.629668 4.816455 0.603063 C -5.234549 10.360279 8.072999 -0.160680 C -4.672518 9.124006 8.243107 -0.090080 C 3.509903 -5.076643 15.373673 0.574138 C 8.081221 -4.529685 13.249384 0.605570 C 4.796438 -5.717196 14.865415 -0.019322 C 5.805825 -4.893164 14.309303 -0.136966 C 7.015208 -5.467016 13.815829 -0.041946 C 6.175564 -7.713485 14.429810 -0.025243 C 7.190661 -6.860238 13.887529 -0.120490 C 4.986838 -7.105773 14.913268 -0.104972 C 9.851714 -0.976967 10.071376 0.125140 C -0.529402 8.846264 14.488791 0.603041 C 9.184809 0.280985 9.828137 -0.160676 C 9.484146 0.921877 8.656455 -0.090081 C -0.316240 -4.766616 9.861205 0.574130 C -1.419994 -5.036061 14.802618 0.605552 C -1.370103 -4.787011 10.962458 -0.019264 C -0.955937 -4.888774 12.313469 -0.137005 C -1.920139 -4.898935 13.364962 -0.041945 C -3.724950 -4.683710 11.684227 -0.025228 C -3.285472 -4.805110 13.042392 -0.120487 C -2.736372 -4.679701 10.665007 -0.105039 C 8.114068 5.011394 2.980873 0.125190 C -5.209737 -4.534594 11.286618 0.603041 C 9.526524 5.310765 2.939538 -0.160684 C 10.020273 6.098059 3.944291 -0.090091 C 6.826540 0.266271 13.012186 0.574287 C 3.220937 3.790846 13.546676 0.605566 C 6.240523 1.420159 13.817737 -0.019048 C 5.058509 2.052662 13.359557 -0.136871 C 4.482094 3.127706 14.099450 -0.041936 C 6.287452 2.912103 15.779549 -0.024948 C 5.101728 3.549311 15.289096 -0.120381 C 6.833202 1.847558 15.014697 -0.106545 C -1.604315 3.860736 11.944159 0.125127 C 13.813024 11.959663 1.204114 0.603052 C -2.130792 2.948972 10.955304 -0.160682 C -3.485910 2.757060 10.952125 -0.090079 C 4.347207 7.716705 6.451086 0.574203 C 4.209168 11.518795 9.802700 0.605562 C 3.993862 8.209646 7.849632 -0.019319 C 4.235401 9.564418 8.186351 -0.137005 C 3.904167 10.055448 9.484263 -0.041953 C 3.065069 7.808601 10.097608 -0.025246 C 3.333921 9.177657 10.423040 -0.120479 C 3.410672 7.355779 8.796993 -0.104975 C 10.688471 -1.555338 9.098419 0.125186 C 2.400889 6.820833 11.081534 0.603063 C 10.907545 -0.909778 7.824990 -0.160680 C 10.345514 0.326495 7.654882 -0.090080 C 2.163093 14.527144 0.524316 0.574138 C -2.408225 13.980186 2.648605 0.605570 C 0.876558 15.167697 1.032574 -0.019322 C -0.132829 14.343665 1.588686 -0.136966 C -1.342212 14.917517 2.082160 -0.041946 C -0.502568 17.163986 1.468179 -0.025243 C -1.517665 16.310739 2.010460 -0.120490 C 0.686158 16.556274 0.984721 -0.104972 C -4.178718 10.427468 5.826613 0.125140 C 6.202398 0.604237 1.409198 0.603041 C -3.511813 9.169516 6.069852 -0.160676 C -3.811150 8.528624 7.241534 -0.090081 C 0.868276 -1.338502 15.314533 -0.380576 C 0.676797 -1.815880 12.931424 -0.373351 C 0.322873 0.514780 13.743811 -0.380602 C 2.570697 -0.429198 13.735862 -0.373315 C 1.558787 13.615592 7.018962 -0.380567 C 1.937729 11.355895 6.185908 -0.373285 C -0.367638 12.304880 6.141393 -0.380606 C 1.309765 13.143223 4.583390 -0.373392 C 4.804720 10.789003 0.583456 -0.380576 C 4.996199 11.266381 2.966565 -0.373351 C 5.350123 8.935721 2.154178 -0.380602 C 3.102299 9.879699 2.162127 -0.373315 C 4.114209 -4.165091 8.879027 -0.380567 C 3.735267 -1.905394 9.712081 -0.373285 C 6.040634 -2.854379 9.756596 -0.380606 C 4.363231 -3.692722 11.314599 -0.373392 N -1.645320 5.251128 13.693733 -0.239005 N 6.009037 5.104353 3.726648 -0.238995 N -5.493915 12.180861 6.264603 -0.239037 N 9.857632 -1.825380 11.155778 -0.239031 N 7.318316 4.199373 2.204256 -0.239005 N -0.336041 4.346148 12.171341 -0.238996 N 11.166911 -2.730360 9.633386 -0.239037 N -4.184636 11.275881 4.742211 -0.239031 N -0.367720 5.177572 13.243025 -0.060645 N 6.040716 4.272929 2.654964 -0.060645 N -4.973625 12.343552 5.022175 -0.060593 N 10.646621 -2.893051 10.875814 -0.060593 N 1.119231 -0.773815 13.920279 0.339111 N 1.119231 12.598282 5.971285 0.339129 N 4.553765 10.224316 1.977710 0.339111 N 4.553765 -3.147781 9.926704 0.339129 O -8.272816 13.449947 5.799586 -0.566595 O 5.815647 14.438798 0.941956 -0.565276 O 7.928551 14.602222 0.175991 -0.564624 O -7.593154 14.047798 3.748428 -0.536246 O 13.319896 -3.749425 7.231041 -0.552022 O 4.771713 14.047773 5.770175 -0.601944 O 10.434713 -1.572557 14.181006 -0.566585 O 2.976047 6.228141 3.380707 -0.565309 O 2.906088 4.652624 1.771195 -0.564625 O 11.629005 -3.465694 14.053186 -0.536159 O -2.343882 9.534454 2.500754 -0.552055 O -0.494680 9.739721 3.802004 -0.601957 O 3.839837 3.668037 5.394188 -0.566609 O 1.057129 -2.782064 7.086529 -0.565303 O 1.650910 -2.482952 4.933464 -0.564597 O 3.520760 2.270868 3.670051 -0.536235 O 1.378119 3.025996 9.570589 -0.552061 O 1.053965 0.926797 10.372643 -0.601964 O -1.677940 8.209352 14.586405 -0.566601 O 7.734565 -3.295192 13.134124 -0.565309 O 9.183729 -5.006398 12.911711 -0.564627 O 0.515090 8.311236 14.131563 -0.536225 O 9.597894 2.759034 0.161206 -0.552030 O 3.223068 -3.883497 15.097525 -0.601936 O 13.945812 -3.999446 10.098403 -0.566595 O -0.142651 -4.988297 14.956033 -0.565277 O -2.255555 -5.151721 15.721998 -0.564624 O 13.266150 -4.597297 12.149561 -0.536246 O -7.646900 13.199926 8.666948 -0.552023 O 0.901283 -4.597272 10.127814 -0.601944 O -4.761717 11.023058 1.716983 -0.566586 O 2.696949 3.222360 12.517282 -0.565309 O 2.766908 4.797877 14.126794 -0.564625 O -5.956009 12.916195 1.844803 -0.536160 O 8.016878 -0.083953 13.397235 -0.552055 O 6.167676 -0.289220 12.095985 -0.601957 O 1.833159 5.782464 10.503801 -0.566609 O 4.615867 12.232565 8.811460 -0.565303 O 4.022086 11.933453 10.964525 -0.564597 O 2.152236 7.179633 12.227938 -0.536235 O 4.294877 6.424505 6.327400 -0.552060 O 4.619031 8.523704 5.525346 -0.601964 O 7.350936 1.241149 1.311584 -0.566601 O -2.061569 12.745693 2.763865 -0.565310 O -3.510733 14.456899 2.986278 -0.564627 O 5.157906 1.139265 1.766426 -0.536225 O -3.924898 6.691467 15.736783 -0.552030 O 2.449928 13.333998 0.800464 -0.601936 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 -6.707194 13.589407 7.021188 0.862650 97.411885 0.19117827E+04 0.61278731E+05 17.471207 14.488447 0.130223 1.897707 0.997608 47.113408 129.882674 0.464086 0.411753 -1.133516 -0.084292 0.042357 0.041451 0.103041 0.036206 0.009865 0.006089 -0.021920 -0.117996 -0.041302 -0.017378 0.058681 20.712114 19.988738 -0.078713 -1.496446 18.431134 1.873982 23.716472 0.000007 2 Zn 8.903545 -1.735833 12.919342 0.862719 97.394717 0.19114004E+04 0.61262865E+05 17.468663 14.486624 0.130491 1.897807 0.997608 47.109330 129.863813 0.464137 0.411731 -1.133541 -0.030058 0.036688 0.091509 0.103070 0.049196 0.004791 0.000518 -0.015028 -0.052474 -0.041477 -0.017198 0.058675 20.708754 22.891449 -2.128973 -1.314055 19.874218 1.796664 19.360594 0.000007 3 Zn 4.262614 5.464521 4.647936 0.862664 97.412012 0.19117755E+04 0.61278587E+05 17.471436 14.488577 0.130253 1.897724 0.997607 47.112966 129.882545 0.464075 0.411762 -1.133507 -0.069424 0.005896 0.075931 0.103053 -0.018232 0.029299 -0.037368 0.017026 0.026915 -0.041252 -0.017370 0.058622 20.712589 18.677881 -1.730673 -1.594046 22.190776 2.069244 21.269111 0.000007 4 Zn -2.066263 6.389054 15.292594 0.862635 97.417955 0.19119337E+04 0.61285086E+05 17.472330 14.489343 0.130216 1.897697 0.997607 47.114245 129.888690 0.464054 0.411771 -1.133498 -0.044931 0.073135 0.057028 0.103052 -0.018731 0.037470 -0.024658 -0.016351 0.059397 -0.041445 -0.017164 0.058609 20.713555 21.664558 -0.644774 -3.305869 19.263569 -0.410283 21.212539 0.000007 5 Zn 12.380190 -4.138906 8.876801 0.862649 97.411916 0.19117835E+04 0.61278765E+05 17.471213 14.488452 0.130222 1.897707 0.997608 47.113415 129.882711 0.464086 0.411753 -1.133516 0.084292 -0.042357 -0.041451 0.103041 0.036206 0.009865 0.006089 -0.021920 -0.117996 -0.041302 -0.017378 0.058681 20.712120 19.988743 -0.078712 -1.496447 18.431139 1.873981 23.716480 0.000006 6 Zn -3.230549 11.186334 2.978647 0.862720 97.394705 0.19113999E+04 0.61262843E+05 17.468657 14.486618 0.130493 1.897808 0.997608 47.109333 129.863792 0.464138 0.411731 -1.133541 0.030058 -0.036688 -0.091509 0.103070 0.049196 0.004791 0.000518 -0.015028 -0.052474 -0.041477 -0.017198 0.058675 20.708747 22.891441 -2.128970 -1.314054 19.874210 1.796664 19.360590 0.000007 7 Zn 1.410382 3.985980 11.250053 0.862665 97.412017 0.19117754E+04 0.61278579E+05 17.471432 14.488573 0.130256 1.897725 0.997607 47.112973 129.882541 0.464076 0.411761 -1.133507 0.069424 -0.005895 -0.075931 0.103053 -0.018233 0.029299 -0.037367 0.017025 0.026916 -0.041252 -0.017370 0.058622 20.712586 18.677878 -1.730672 -1.594044 22.190773 2.069243 21.269107 0.000006 8 Zn 7.739259 3.061447 0.605395 0.862636 97.417926 0.19119329E+04 0.61285046E+05 17.472320 14.489334 0.130219 1.897698 0.997606 47.114246 129.888648 0.464054 0.411771 -1.133498 0.044931 -0.073135 -0.057028 0.103052 -0.018731 0.037470 -0.024658 -0.016351 0.059397 -0.041445 -0.017164 0.058610 20.713544 21.664544 -0.644774 -3.305864 19.263560 -0.410284 21.212527 0.000007 9 Zn 1.463259 6.448353 14.062248 1.000898 103.097899 0.17150262E+04 0.53506762E+05 18.322796 13.902971 0.367004 1.974642 0.999062 44.862031 122.070421 0.464507 0.422645 -1.125989 0.133677 0.081280 0.066653 0.170055 0.048192 0.086282 -0.020539 0.029093 -0.064807 -0.108112 0.009512 0.098600 23.846839 19.167948 -6.018225 -4.967586 25.675818 -3.138049 26.696751 0.000011 10 Zn 4.209737 3.002148 1.835741 1.000898 103.097885 0.17150260E+04 0.53506754E+05 18.322794 13.902970 0.367004 1.974642 0.999062 44.862028 122.070411 0.464507 0.422645 -1.125989 -0.133677 -0.081280 -0.066653 0.170055 0.048192 0.086282 -0.020539 0.029093 -0.064807 -0.108112 0.009512 0.098601 23.846836 19.167946 -6.018223 -4.967586 25.675813 -3.138050 26.696750 0.000011 11 Zn -5.515401 14.096175 3.514409 1.000864 103.124904 0.17155144E+04 0.53526110E+05 18.326428 13.905379 0.366747 1.974553 0.999060 44.864478 122.084071 0.464443 0.422671 -1.125965 -0.028786 0.132023 -0.103233 0.170046 0.031125 0.047112 -0.071311 -0.088920 -0.075258 -0.108070 0.009730 0.098340 23.851900 28.847551 2.166487 -1.513399 19.427973 7.619618 23.280175 0.000011 12 Zn 11.188397 -4.645674 12.383580 1.000864 103.124961 0.17155154E+04 0.53526148E+05 18.326435 13.905384 0.366747 1.974553 0.999060 44.864488 122.084112 0.464443 0.422671 -1.125965 0.028786 -0.132023 0.103233 0.170046 0.031125 0.047112 -0.071311 -0.088920 -0.075258 -0.108070 0.009730 0.098340 23.851910 28.847565 2.166488 -1.513400 19.427980 7.619622 23.280184 0.000011 13 H 5.722715 14.398701 3.383092 0.122899 1.244375 0.95498389E+01 0.97807073E+02 1.889225 1.790225 -1.411584 2.214373 0.993712 3.681539 10.460674 0.475205 1.258492 -0.713281 -0.038781 0.008171 -0.008165 0.040465 -0.005115 0.005952 -0.001224 0.014928 -0.022701 -0.009306 -0.005186 0.014491 1.940129 2.420343 0.015041 0.156001 1.522269 -0.009715 1.877776 -0.000003 14 H 9.589182 14.272166 2.171665 0.129641 1.126308 0.83209701E+01 0.82145675E+02 1.761709 1.667727 -1.133071 2.356278 0.996676 3.417088 9.460460 0.494980 1.253451 -0.715656 0.029161 0.001577 -0.031192 0.042729 -0.001383 -0.010620 -0.000527 0.010658 0.012151 -0.008537 -0.005783 0.014320 1.802052 2.006046 -0.025738 -0.311997 1.366680 0.006539 2.033432 -0.000003 15 H 8.676381 14.055276 6.120726 0.134308 1.096296 0.79639566E+01 0.77833859E+02 1.730626 1.630514 -1.223908 2.313559 0.996274 3.422724 9.456208 0.500628 1.251848 -0.715242 0.011337 -0.003995 0.041665 0.043364 0.003046 0.007772 -0.002085 -0.005316 0.038146 -0.012878 -0.002391 0.015269 1.783515 1.797546 -0.018479 0.207032 1.307621 -0.020456 2.245378 -0.000003 16 H -4.400777 4.464508 13.635705 0.135073 1.121758 0.80350980E+01 0.78617829E+02 1.758650 1.639680 -1.043198 2.401211 0.997365 3.355202 9.241790 0.498905 1.254753 -0.715610 -0.028979 0.012753 0.027315 0.041815 0.002796 -0.006894 0.010546 0.028499 -0.015189 -0.020542 0.001765 0.018777 1.805889 1.806842 -0.202114 -0.441255 1.537495 0.326545 2.073329 -0.000003 17 H -5.263354 3.196705 11.913953 0.117870 1.095657 0.76188767E+01 0.72085308E+02 1.610264 1.505326 -0.721544 2.541211 0.999821 3.044251 7.717723 0.580428 1.115325 -0.752081 -0.041980 -0.004533 -0.001258 0.042243 0.002723 -0.003694 0.015897 0.026394 0.001004 -0.024322 0.010074 0.014248 1.650370 2.262138 0.211854 0.097804 1.344625 0.058098 1.344348 -0.000001 18 H 1.016736 7.686758 3.325859 0.122878 1.243932 0.95455335E+01 0.97752497E+02 1.888778 1.789812 -1.411446 2.214415 0.993720 3.681502 10.460197 0.475261 1.258479 -0.713279 0.014092 0.008895 0.036870 0.040461 0.002817 0.006906 0.001660 0.002446 0.035059 -0.009320 -0.005196 0.014517 1.939671 1.910872 0.003268 0.344564 1.781331 0.282603 2.126808 -0.000003 19 H 0.940288 5.193614 0.130364 0.129635 1.126397 0.83218109E+01 0.82157268E+02 1.761917 1.667902 -1.133097 2.356256 0.996677 3.417293 9.461675 0.494907 1.253587 -0.715626 0.016308 -0.033006 -0.021673 0.042721 -0.007032 -0.004414 0.008178 -0.008948 0.001251 -0.008544 -0.005788 0.014332 1.802277 1.719697 -0.302437 -0.045320 1.886233 0.374224 1.800901 -0.000003 20 H -1.931461 8.026403 0.581866 0.134833 1.101651 0.80144562E+01 0.78478298E+02 1.738548 1.637394 -1.238255 2.307205 0.996105 3.433099 9.504688 0.498617 1.254480 -0.714620 -0.035551 0.020744 -0.013412 0.043291 -0.005743 0.006268 -0.006008 0.010263 -0.028420 -0.012960 -0.002240 0.015199 1.791999 2.071793 -0.335020 0.301923 1.622838 0.069260 1.681366 -0.000003 21 H 7.249034 6.938466 5.546808 0.135086 1.123496 0.80501480E+01 0.78800876E+02 1.760579 1.641332 -1.043116 2.401256 0.997368 3.355366 9.243934 0.498607 1.254932 -0.715595 -0.020157 0.021236 0.029850 0.041812 0.003375 -0.001672 0.018797 0.006236 0.011705 -0.020535 0.001758 0.018777 1.807935 1.916383 -0.316122 -0.412853 1.644816 0.352726 1.862607 -0.000003 22 H 9.536285 7.221527 5.611990 0.117856 1.096409 0.76245795E+01 0.72144084E+02 1.610224 1.505302 -0.721570 2.541188 0.999821 3.044010 7.714339 0.580843 1.114455 -0.752319 0.015563 0.022795 0.031983 0.042246 0.001943 -0.002111 0.018235 0.020712 0.002718 -0.024336 0.010059 0.014277 1.650317 1.577810 0.261743 0.312321 1.602531 0.401758 1.770609 -0.000001 23 H 1.061769 -0.685885 8.341675 0.122897 1.244078 0.95473072E+01 0.97777434E+02 1.889140 1.790157 -1.411392 2.214464 0.993712 3.681610 10.461646 0.475134 1.258729 -0.713227 -0.021348 -0.023133 0.025434 0.040469 0.007058 -0.006151 -0.008476 0.001748 -0.004173 -0.009299 -0.005192 0.014490 1.940039 1.624407 0.192830 -0.220185 2.097822 -0.262223 2.097886 -0.000003 24 H 2.546475 -0.043270 4.624725 0.129641 1.127332 0.83300373E+01 0.82255139E+02 1.762675 1.668575 -1.133095 2.356268 0.996676 3.417014 9.460485 0.494896 1.253359 -0.715690 0.008828 -0.014096 -0.039354 0.042724 -0.000679 -0.005557 0.006768 0.000030 0.030752 -0.008549 -0.005782 0.014331 1.803070 1.464239 0.007989 -0.258486 1.762991 0.209701 2.181979 -0.000003 25 H 2.426761 2.981283 7.328973 0.134277 1.095786 0.79593629E+01 0.77777149E+02 1.729975 1.629944 -1.223923 2.313545 0.996274 3.422627 9.454986 0.500765 1.251695 -0.715269 0.007747 0.040998 0.011825 0.043367 0.002207 0.005805 0.004460 -0.020209 -0.022377 -0.012879 -0.002386 0.015265 1.782823 1.380576 0.164970 -0.110289 2.281903 0.117375 1.685988 -0.000003 26 H -5.731761 10.765465 8.745484 0.135071 1.121596 0.80337725E+01 0.78602147E+02 1.758526 1.639583 -1.043092 2.401262 0.997367 3.355111 9.241583 0.498899 1.254812 -0.715597 -0.022164 0.013189 0.032921 0.041821 -0.007300 -0.012307 -0.006955 -0.007226 0.038298 -0.020524 0.001747 0.018776 1.805753 1.704645 -0.290277 -0.431814 1.724532 0.343594 1.988081 -0.000003 27 H -4.850549 8.653338 9.025288 0.117878 1.094738 0.76111059E+01 0.71993377E+02 1.609262 1.504463 -0.721469 2.541244 0.999822 3.043868 7.715752 0.580650 1.115184 -0.752106 -0.010592 -0.020639 0.035305 0.042245 -0.011006 -0.013596 -0.005876 -0.016571 0.021498 -0.024312 0.010063 0.014249 1.649310 1.318423 0.051544 -0.136134 1.652671 -0.456316 1.976835 -0.000001 28 H 5.677682 -3.972851 14.265266 0.122884 1.243807 0.95447174E+01 0.97744313E+02 1.888845 1.789894 -1.411406 2.214451 0.993714 3.681514 10.461031 0.475176 1.258702 -0.713230 -0.003343 0.040200 0.003269 0.040471 0.000171 0.001580 0.002379 -0.022830 -0.016789 -0.009320 -0.005181 0.014500 1.939724 1.795436 -0.106028 -0.103605 2.428742 -0.132901 1.594995 -0.000003 29 H 7.982994 -7.235144 13.575293 0.129644 1.127433 0.83308791E+01 0.82264748E+02 1.762715 1.668608 -1.133018 2.356302 0.996677 3.416989 9.460197 0.494919 1.253283 -0.715708 0.036642 -0.017326 -0.013523 0.042728 -0.006969 -0.006421 0.004310 0.010410 -0.015588 -0.008550 -0.005769 0.014319 1.803112 2.066408 -0.239709 -0.326117 1.817761 0.060516 1.525166 -0.000003 30 H 4.318159 -7.643798 15.271608 0.134279 1.096337 0.79643702E+01 0.77839724E+02 1.730769 1.630638 -1.223903 2.313566 0.996272 3.422743 9.456694 0.500566 1.251973 -0.715217 -0.032027 -0.024228 0.016387 0.043373 0.010552 -0.003119 -0.008004 0.007722 -0.005128 -0.012879 -0.002384 0.015263 1.783671 1.891226 0.226058 -0.328637 1.955146 -0.212541 1.504641 -0.000003 31 H 8.580018 0.637510 10.437030 0.135065 1.123071 0.80464271E+01 0.78754554E+02 1.760007 1.640848 -1.043115 2.401254 0.997369 3.355242 9.242706 0.498734 1.254772 -0.715625 -0.026982 0.020794 0.024255 0.041818 -0.016195 -0.008267 -0.002210 -0.014385 -0.004016 -0.020532 0.001758 0.018774 1.807322 1.887082 -0.261673 -0.514280 1.599363 0.221412 1.935523 -0.000003 32 H 9.123480 1.764895 8.500655 0.117865 1.096024 0.76211401E+01 0.72102151E+02 1.609715 1.504854 -0.721489 2.541230 0.999821 3.043570 7.712283 0.581002 1.114295 -0.752359 -0.015828 0.038906 -0.004591 0.042252 -0.013063 -0.013232 -0.005649 -0.015902 0.009311 -0.024321 0.010051 0.014269 1.649784 1.425975 -0.330771 0.052828 2.130474 -0.228822 1.392902 -0.000001 33 H -0.049719 -4.948200 12.514897 0.122899 1.244376 0.95498409E+01 0.97807090E+02 1.889225 1.790225 -1.411584 2.214373 0.993712 3.681540 10.460674 0.475206 1.258491 -0.713281 0.038781 -0.008171 0.008165 0.040465 -0.005115 0.005952 -0.001224 0.014928 -0.022701 -0.009306 -0.005186 0.014491 1.940129 2.420342 0.015041 0.156001 1.522268 -0.009715 1.877776 -0.000003 34 H -3.916186 -4.821665 13.726324 0.129640 1.126309 0.83209831E+01 0.82145841E+02 1.761711 1.667729 -1.133072 2.356278 0.996676 3.417091 9.460472 0.494980 1.253452 -0.715656 -0.029160 -0.001577 0.031192 0.042729 -0.001383 -0.010620 -0.000527 0.010658 0.012151 -0.008537 -0.005783 0.014320 1.802054 2.006048 -0.025739 -0.311997 1.366681 0.006539 2.033434 -0.000003 35 H -3.003385 -4.604775 9.777263 0.134308 1.096296 0.79639527E+01 0.77833810E+02 1.730626 1.630514 -1.223907 2.313559 0.996274 3.422723 9.456204 0.500628 1.251847 -0.715242 -0.011337 0.003995 -0.041665 0.043364 0.003046 0.007772 -0.002085 -0.005316 0.038146 -0.012878 -0.002391 0.015269 1.783514 1.797545 -0.018479 0.207032 1.307621 -0.020456 2.245378 -0.000003 36 H 10.073773 4.985993 2.262284 0.135073 1.121759 0.80351019E+01 0.78617881E+02 1.758651 1.639681 -1.043198 2.401211 0.997365 3.355203 9.241795 0.498905 1.254753 -0.715610 0.028979 -0.012753 -0.027315 0.041815 0.002796 -0.006894 0.010546 0.028499 -0.015189 -0.020542 0.001765 0.018777 1.805890 1.806843 -0.202114 -0.441255 1.537496 0.326545 2.073330 -0.000003 37 H 10.936350 6.253796 3.984036 0.117870 1.095658 0.76188853E+01 0.72085410E+02 1.610265 1.505327 -0.721544 2.541211 0.999821 3.044253 7.717729 0.580428 1.115325 -0.752081 0.041980 0.004533 0.001258 0.042243 0.002723 -0.003694 0.015897 0.026394 0.001004 -0.024322 0.010074 0.014248 1.650371 2.262139 0.211854 0.097804 1.344626 0.058098 1.344348 -0.000001 38 H 4.656260 1.763743 12.572130 0.122878 1.243933 0.95455433E+01 0.97752625E+02 1.888779 1.789813 -1.411447 2.214414 0.993720 3.681504 10.460205 0.475261 1.258480 -0.713278 -0.014092 -0.008895 -0.036870 0.040461 0.002817 0.006906 0.001660 0.002446 0.035059 -0.009320 -0.005196 0.014517 1.939672 1.910873 0.003268 0.344565 1.781332 0.282603 2.126809 -0.000003 39 H 4.732708 4.256887 15.767625 0.129635 1.126396 0.83218069E+01 0.82157217E+02 1.761917 1.667901 -1.133097 2.356256 0.996677 3.417292 9.461671 0.494907 1.253587 -0.715626 -0.016308 0.033006 0.021673 0.042721 -0.007032 -0.004414 0.008178 -0.008948 0.001251 -0.008544 -0.005788 0.014332 1.802277 1.719696 -0.302437 -0.045320 1.886232 0.374224 1.800901 -0.000003 40 H 7.604457 1.424098 15.316123 0.134833 1.101651 0.80144573E+01 0.78478313E+02 1.738548 1.637395 -1.238256 2.307205 0.996105 3.433099 9.504689 0.498617 1.254480 -0.714620 0.035551 -0.020744 0.013412 0.043291 -0.005743 0.006268 -0.006008 0.010263 -0.028420 -0.012960 -0.002240 0.015199 1.791999 2.071793 -0.335020 0.301923 1.622838 0.069260 1.681366 -0.000003 41 H -1.576038 2.512035 10.351181 0.135085 1.123497 0.80501569E+01 0.78800992E+02 1.760581 1.641334 -1.043116 2.401256 0.997368 3.355368 9.243944 0.498607 1.254933 -0.715594 0.020157 -0.021236 -0.029850 0.041812 0.003375 -0.001672 0.018797 0.006236 0.011705 -0.020535 0.001758 0.018777 1.807937 1.916385 -0.316122 -0.412853 1.644817 0.352727 1.862609 -0.000003 42 H -3.863289 2.228974 10.285999 0.117855 1.096413 0.76246198E+01 0.72144572E+02 1.610230 1.505307 -0.721571 2.541187 0.999821 3.044016 7.714364 0.580841 1.114456 -0.752318 -0.015563 -0.022795 -0.031983 0.042246 0.001943 -0.002111 0.018235 0.020712 0.002717 -0.024336 0.010059 0.014277 1.650323 1.577816 0.261745 0.312323 1.602537 0.401760 1.770616 -0.000001 43 H 4.611227 10.136386 7.556314 0.122897 1.244079 0.95473126E+01 0.97777507E+02 1.889141 1.790157 -1.411392 2.214464 0.993712 3.681611 10.461651 0.475134 1.258730 -0.713227 0.021348 0.023133 -0.025434 0.040469 0.007058 -0.006151 -0.008476 0.001748 -0.004173 -0.009299 -0.005192 0.014490 1.940039 1.624408 0.192830 -0.220185 2.097823 -0.262224 2.097887 -0.000003 44 H 3.126521 9.493771 11.273264 0.129641 1.127333 0.83300425E+01 0.82255207E+02 1.762676 1.668576 -1.133096 2.356268 0.996676 3.417015 9.460490 0.494896 1.253360 -0.715690 -0.008828 0.014096 0.039354 0.042724 -0.000679 -0.005557 0.006768 0.000030 0.030752 -0.008549 -0.005782 0.014331 1.803071 1.464240 0.007989 -0.258487 1.762992 0.209701 2.181980 -0.000003 45 H 3.246235 6.469218 8.569016 0.134278 1.095785 0.79593541E+01 0.77777041E+02 1.729974 1.629943 -1.223922 2.313546 0.996274 3.422625 9.454979 0.500765 1.251695 -0.715269 -0.007747 -0.040998 -0.011825 0.043367 0.002207 0.005805 0.004460 -0.020209 -0.022377 -0.012879 -0.002386 0.015265 1.782821 1.380576 0.164970 -0.110289 2.281901 0.117375 1.685987 -0.000003 46 H 11.404757 -1.314964 7.152505 0.135071 1.121597 0.80337819E+01 0.78602258E+02 1.758527 1.639584 -1.043093 2.401261 0.997367 3.355113 9.241588 0.498899 1.254812 -0.715597 0.022164 -0.013189 -0.032921 0.041821 -0.007300 -0.012307 -0.006955 -0.007226 0.038298 -0.020524 0.001747 0.018776 1.805753 1.704646 -0.290277 -0.431814 1.724533 0.343594 1.988082 -0.000003 47 H 10.523545 0.797163 6.872701 0.117879 1.094737 0.76110994E+01 0.71993298E+02 1.609261 1.504462 -0.721469 2.541244 0.999822 3.043867 7.715748 0.580651 1.115184 -0.752106 0.010592 0.020639 -0.035305 0.042245 -0.011006 -0.013596 -0.005876 -0.016571 0.021498 -0.024312 0.010063 0.014248 1.649308 1.318422 0.051544 -0.136134 1.652670 -0.456315 1.976833 -0.000001 48 H -0.004686 13.423352 1.632723 0.122884 1.243808 0.95447241E+01 0.97744404E+02 1.888847 1.789895 -1.411407 2.214451 0.993714 3.681515 10.461037 0.475176 1.258702 -0.713230 0.003343 -0.040200 -0.003269 0.040471 0.000170 0.001580 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1.562383 1.522750 -0.970004 2.457304 0.998344 3.283319 9.335260 0.469131 1.398943 -0.684712 -0.006732 -0.010583 -0.017726 0.021715 0.004821 0.002061 0.001489 -0.011934 0.023854 -0.011754 0.002860 0.008894 1.576570 1.364462 0.095562 0.124814 1.603361 0.330268 1.761887 -0.000005 77 H 4.268926 11.573888 0.454682 0.184033 0.888228 0.64333371E+01 0.60727987E+02 1.621701 1.554269 -1.238626 2.328443 0.996301 3.420339 9.869237 0.460793 1.408146 -0.681699 -0.011096 0.016193 -0.005095 0.020280 -0.000706 -0.004678 -0.002432 0.004211 0.019247 -0.006463 -0.002450 0.008913 1.654952 1.552696 -0.439190 0.029517 2.004913 -0.150944 1.407247 -0.000004 78 H 5.734177 11.018399 0.494427 0.162956 0.924307 0.69560933E+01 0.65570110E+02 1.550359 1.529019 -0.736833 2.551022 0.999980 3.095931 8.336683 0.515554 1.260351 -0.715692 0.015449 0.013813 -0.005893 0.021545 0.008011 -0.000351 -0.007798 0.018041 0.012599 -0.016667 0.004964 0.011703 1.551260 1.907660 0.137714 -0.195228 1.354395 -0.026638 1.391726 -0.000005 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0.13266777E+05 8.671093 7.206237 0.361123 2.165963 0.996593 27.653939 72.517219 0.716107 0.354328 -1.144287 -0.009778 0.018893 -0.015861 0.026536 -0.008468 0.017963 0.006313 -0.114031 -0.001509 -0.062827 0.004492 0.058334 9.814610 8.269731 1.612542 -0.486220 15.460218 -1.560757 5.713880 -0.000011 273 O -3.510733 14.456899 2.986278 -0.564627 39.934781 0.53164414E+03 0.12732389E+05 9.271801 7.096178 0.299349 2.139056 0.997656 27.711872 72.476003 0.720042 0.355189 -1.143141 0.026699 0.004699 0.000801 0.027121 -0.039702 0.015558 0.039465 0.082204 0.124526 -0.091435 0.036385 0.055050 11.344863 19.040038 -0.324214 -4.800157 7.402048 0.373571 7.592502 -0.000012 274 O 5.157906 1.139265 1.766426 -0.536225 36.316962 0.47744158E+03 0.11133756E+05 8.684425 6.704333 0.385797 2.177853 0.997977 26.974097 69.669641 0.743982 0.353039 -1.144594 0.031873 -0.014424 0.034152 0.048891 -0.049109 0.008838 -0.000987 0.064197 0.207971 -0.093399 0.022557 0.070842 10.546276 11.065721 -5.740446 -2.222401 14.223904 1.237812 6.349203 -0.000011 275 O -3.924898 6.691467 15.736783 -0.552030 36.125562 0.47899726E+03 0.11165154E+05 8.614400 6.664483 0.540806 2.231215 0.997808 27.003786 69.446899 0.755689 0.347721 -1.150382 -0.008205 -0.010303 0.018874 0.023015 0.051704 -0.027200 -0.019629 0.047147 0.025207 -0.061080 -0.009573 0.070653 10.451371 14.835103 1.732063 -5.706803 7.716448 -1.894166 8.802562 -0.000010 276 O 2.449928 13.333998 0.800464 -0.601936 33.210452 0.49756938E+03 0.11675919E+05 8.000656 6.749404 1.162481 2.396873 0.999367 28.027775 71.658909 0.760257 0.343327 -1.157303 -0.010246 0.033768 -0.010039 0.036688 -0.011086 0.075372 0.010401 -0.101340 0.016210 -0.106346 0.048769 0.057576 8.965760 7.889023 -3.244511 -0.397956 12.816795 -1.581114 6.191463 -0.000014 ****************************************************** 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= 476666 The rms potential error without charges in kcal/mol is= 4.95998 The rms potential error with partial charges in kcal/mol is= 1.34516 The RRMSE value at monopole order= 0.27120 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.34628 The RRMSE value at monopole order with cloud penetration is= 0.27143 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44616 The RRMSE value at dipole order= 0.08995 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43823 The RRMSE value at dipole order with cloud penetration= 0.08835 ****************************************************** 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.