74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.334800 0.000000 0.000000 }, { -4.667415 9.732490 0.000000 }, { 0.000000 0.000000 11.074800 }] Zn 4.112351 1.460263 5.596096 0.811093 Zn -0.555060 8.272227 11.016104 0.809317 Zn 0.555034 8.272227 5.478704 0.811093 Zn 5.222445 1.460263 0.058696 0.809317 Zn 3.354927 0.000000 2.768700 0.903088 Zn 5.979873 0.000000 8.306100 0.903088 H -0.523696 8.877977 4.950436 0.314516 H 1.526232 4.930479 4.808678 0.132524 H 1.535570 3.106611 1.197186 0.127967 H 0.924137 5.062841 0.107426 0.127189 H 4.143716 0.854513 0.586964 0.315020 H 6.193632 4.802011 0.728722 0.132994 H -3.131836 6.625879 4.340214 0.127666 H 5.591538 4.669649 5.429974 0.128135 H 5.191081 0.854513 6.124364 0.314516 H 3.141153 4.802011 6.266122 0.132524 H 3.131815 6.625879 9.877614 0.127967 H 3.743248 4.669649 10.967374 0.127189 H 0.523669 8.877977 10.487836 0.315020 H -1.526247 4.930479 10.346078 0.132994 H 7.799221 3.106611 6.734586 0.127666 H -0.924153 5.062841 5.644826 0.128135 C 0.813985 6.148987 1.831772 0.135584 C 0.990413 6.125629 3.241594 0.147549 C 1.385277 4.951891 3.889470 -0.182274 C 1.556105 3.840441 3.123094 -0.016840 C 1.390879 3.881317 1.690014 -0.094605 C 1.024953 5.033644 1.032171 -0.155411 C 1.987375 2.534340 3.758787 0.584698 C 5.481389 3.583503 3.705628 0.138492 C 5.657817 3.606861 2.295806 0.144479 C 6.052677 4.780599 1.647930 -0.181285 C 6.223502 5.892049 2.414306 -0.015903 C 6.058276 5.851173 3.847386 -0.092319 C 5.692354 4.698846 4.505229 -0.159041 C -2.680032 7.198150 1.778613 0.581779 C 3.853400 3.583503 9.243028 0.135584 C 3.676972 3.606861 7.833206 0.147549 C 3.282108 4.780599 7.185330 -0.182274 C 3.111280 5.892049 7.951706 -0.016839 C 3.276506 5.851173 9.384786 -0.094605 C 3.642432 4.698846 10.042629 -0.155412 C 2.680010 7.198150 7.316013 0.584698 C -0.814004 6.148987 7.369172 0.138492 C -0.990432 6.125629 8.778994 0.144479 C -1.385292 4.951891 9.426870 -0.181286 C -1.556117 3.840441 8.660494 -0.015903 C -1.390891 3.881317 7.227414 -0.092319 C -1.024969 5.033644 6.569571 -0.159041 C 7.347417 2.534340 9.296187 0.581779 N 0.389250 7.406425 1.505065 -0.209057 N 0.283765 8.111057 2.638017 -0.060308 N 0.650624 7.379174 3.707843 -0.214064 N 5.056658 2.326065 4.032335 -0.210358 N 4.951175 1.621433 2.899383 -0.059746 N 5.318032 2.353316 1.829557 -0.213503 N 4.278135 2.326065 9.569735 -0.209057 N 4.383620 1.621433 8.436783 -0.060308 N 4.016761 2.353316 7.366957 -0.214064 N -0.389273 7.406425 7.042465 -0.210358 N -0.283790 8.111057 8.175417 -0.059746 N -0.650647 7.379174 9.245243 -0.213503 O 2.350499 2.540180 4.954866 -0.545560 O 1.971507 1.518268 2.985766 -0.531905 O -1.116457 9.468350 4.796496 -0.822097 O -2.316908 7.192310 0.582534 -0.543262 O -2.695903 8.214222 2.551634 -0.532436 O 3.550958 0.264140 0.740904 -0.822115 O 2.316886 7.192310 6.119934 -0.545560 O 2.695878 8.214222 8.089034 -0.531905 O 5.783842 0.264140 6.278304 -0.822097 O 6.984293 2.540180 10.492266 -0.543262 O 7.363288 1.518268 8.523166 -0.532436 O 1.116427 9.468350 10.333896 -0.822116 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 4.112351 1.460263 5.596096 0.811093 95.264165 0.18219058E+04 0.57781377E+05 16.996639 13.905572 0.317444 1.955040 0.996262 47.610404 131.167282 0.485245 0.398000 -1.141555 -0.098347 -0.058183 -0.022284 0.116421 0.026537 0.015595 -0.010570 0.034938 -0.219198 -0.077001 0.008145 0.068855 19.726128 13.581925 -3.469027 2.133526 20.327923 -0.287433 25.268535 0.000016 2 Zn -0.555060 8.272227 11.016104 0.809317 95.354450 0.18237242E+04 0.57853120E+05 17.004255 13.909404 0.317538 1.954797 0.996302 47.641651 131.266704 0.485344 0.397822 -1.141690 -0.099110 0.058669 0.023513 0.117549 -0.028004 -0.012994 -0.009037 0.034865 -0.219511 -0.076040 0.006121 0.069919 19.736573 13.590564 3.476209 -2.136800 20.339941 -0.293857 25.279216 0.000016 3 Zn 0.555034 8.272227 5.478704 0.811093 95.264162 0.18219058E+04 0.57781375E+05 16.996639 13.905572 0.317444 1.955040 0.996262 47.610403 131.167280 0.485245 0.398000 -1.141555 0.098346 0.058183 0.022284 0.116421 0.026537 0.015595 -0.010570 0.034938 -0.219198 -0.077001 0.008145 0.068855 19.726128 13.581925 -3.469027 2.133526 20.327923 -0.287433 25.268535 0.000016 4 Zn 5.222445 1.460263 0.058696 0.809317 95.354455 0.18237243E+04 0.57853125E+05 17.004256 13.909405 0.317538 1.954797 0.996302 47.641652 131.266711 0.485344 0.397822 -1.141690 0.099110 -0.058669 -0.023513 0.117549 -0.028004 -0.012994 -0.009037 0.034865 -0.219511 -0.076040 0.006121 0.069919 19.736575 13.590565 3.476210 -2.136800 20.339942 -0.293857 25.279218 0.000016 5 Zn 3.354927 0.000000 2.768700 0.903088 99.655981 0.19902424E+04 0.64462948E+05 18.146735 15.093171 0.347030 1.955372 0.998148 47.098274 130.683482 0.440571 0.429226 -1.121370 -0.133717 0.000295 0.000302 0.133718 0.001891 -0.000029 -0.037017 0.016847 0.386334 -0.079541 -0.055820 0.135361 21.426770 14.639889 -0.000557 -0.002192 29.522831 2.563512 20.117589 0.000017 6 Zn 5.979873 0.000000 8.306100 0.903088 99.655970 0.19902422E+04 0.64462938E+05 18.146734 15.093170 0.347030 1.955372 0.998148 47.098269 130.683466 0.440571 0.429226 -1.121370 0.133717 -0.000295 -0.000302 0.133718 0.001891 -0.000029 -0.037017 0.016847 0.386334 -0.079541 -0.055820 0.135361 21.426768 14.639888 -0.000557 -0.002192 29.522829 2.563512 20.117587 0.000017 7 H -0.523696 8.877977 4.950436 0.314516 0.493978 0.29529609E+01 0.23384393E+02 1.143282 1.087912 -1.395985 2.288084 0.997729 2.959975 8.324209 0.514608 1.503007 -0.658043 -0.005248 -0.005936 -0.001066 0.007994 0.005367 -0.000509 0.003363 0.003707 -0.003807 -0.006773 0.000129 0.006644 1.176038 1.152795 -0.210064 0.115306 1.281844 -0.074777 1.093474 0.000000 8 H 1.526232 4.930479 4.808678 0.132524 0.951156 0.67913736E+01 0.65395674E+02 1.720449 1.615866 -1.387296 2.228683 0.993440 3.835799 11.413010 0.441195 1.441731 -0.673403 0.007658 -0.002068 0.034767 0.035660 -0.001682 0.000800 -0.000908 -0.005431 0.029733 -0.008165 -0.001862 0.010027 1.766593 1.492191 -0.087949 0.182937 1.440713 -0.006766 2.366875 0.000004 9 H 1.535570 3.106611 1.197186 0.127967 0.989835 0.72365238E+01 0.69074962E+02 1.625154 1.563386 -0.834612 2.492135 0.999586 3.283825 8.976208 0.506619 1.266583 -0.712905 0.001867 -0.036728 -0.027037 0.045645 -0.002702 0.001256 0.013201 -0.013351 0.030067 -0.013307 -0.006394 0.019701 1.634476 1.394645 -0.195273 -0.062371 1.915079 0.262462 1.593704 0.000007 10 H 0.924137 5.062841 0.107426 0.127189 0.967344 0.68869430E+01 0.65847623E+02 1.678656 1.582238 -1.082128 2.373667 0.996525 3.569590 10.223848 0.469942 1.363165 -0.690167 -0.004544 -0.003202 -0.034529 0.034974 -0.004190 0.003771 0.003131 -0.028157 0.015829 -0.018083 0.005115 0.012968 1.720582 1.470735 -0.048030 0.115670 1.336566 -0.028787 2.354446 0.000003 11 H 4.143716 0.854513 0.586964 0.315020 0.497580 0.29828323E+01 0.23703543E+02 1.152668 1.096278 -1.427700 2.272245 0.997548 2.985310 8.436938 0.510127 1.510927 -0.656538 -0.004634 0.006190 0.001520 0.007880 -0.005230 0.000464 0.003644 0.005005 -0.004873 -0.007084 0.000159 0.006926 1.185988 1.162341 0.213240 -0.117015 1.293462 -0.075981 1.102159 0.000000 12 H 6.193632 4.802011 0.728722 0.132994 0.949610 0.67798808E+01 0.65283372E+02 1.721558 1.616812 -1.391813 2.226822 0.993335 3.836987 11.431268 0.439944 1.445867 -0.672653 0.007016 0.001427 -0.034195 0.034936 0.002190 -0.000777 -0.001228 -0.005180 0.030079 -0.008410 -0.001792 0.010202 1.767749 1.493040 0.088044 -0.183162 1.441477 -0.006785 2.368729 0.000004 13 H -3.131836 6.625879 4.340214 0.127666 0.988883 0.72261247E+01 0.68947201E+02 1.623897 1.562090 -0.836326 2.491878 0.999593 3.281330 8.965961 0.506941 1.266304 -0.712983 0.002412 0.036380 0.027119 0.045439 0.002501 -0.001017 0.013299 -0.014044 0.029358 -0.013208 -0.006603 0.019811 1.633241 1.393464 0.195074 0.062375 1.913765 0.262566 1.592494 0.000007 14 H 5.591538 4.669649 5.429974 0.128135 0.962878 0.68488555E+01 0.65389061E+02 1.673363 1.577819 -1.081562 2.374360 0.996503 3.559384 10.185396 0.470643 1.363099 -0.690214 -0.004792 0.002844 0.034256 0.034706 0.004413 -0.003069 0.003527 -0.026920 0.015914 -0.017392 0.004604 0.012788 1.714927 1.466889 0.047806 -0.114884 1.333302 -0.028615 2.344591 0.000003 15 H 5.191081 0.854513 6.124364 0.314516 0.493978 0.29529609E+01 0.23384393E+02 1.143282 1.087912 -1.395985 2.288084 0.997729 2.959975 8.324209 0.514608 1.503007 -0.658043 0.005248 0.005936 0.001066 0.007994 0.005367 -0.000509 0.003363 0.003707 -0.003807 -0.006773 0.000129 0.006644 1.176038 1.152795 -0.210064 0.115306 1.281844 -0.074777 1.093474 0.000000 16 H 3.141153 4.802011 6.266122 0.132524 0.951156 0.67913745E+01 0.65395683E+02 1.720449 1.615866 -1.387296 2.228683 0.993440 3.835799 11.413009 0.441195 1.441731 -0.673403 -0.007658 0.002068 -0.034767 0.035660 -0.001682 0.000800 -0.000908 -0.005431 0.029733 -0.008165 -0.001862 0.010027 1.766593 1.492191 -0.087949 0.182937 1.440713 -0.006766 2.366874 0.000004 17 H 3.131815 6.625879 9.877614 0.127967 0.989835 0.72365201E+01 0.69074916E+02 1.625153 1.563386 -0.834612 2.492135 0.999586 3.283824 8.976204 0.506619 1.266583 -0.712905 -0.001867 0.036728 0.027037 0.045645 -0.002702 0.001256 0.013201 -0.013351 0.030067 -0.013307 -0.006394 0.019701 1.634476 1.394645 -0.195273 -0.062371 1.915079 0.262462 1.593704 0.000007 18 H 3.743248 4.669649 10.967374 0.127189 0.967343 0.68869392E+01 0.65847581E+02 1.678656 1.582238 -1.082128 2.373667 0.996525 3.569589 10.223846 0.469942 1.363166 -0.690167 0.004544 0.003202 0.034529 0.034974 -0.004190 0.003771 0.003131 -0.028157 0.015829 -0.018083 0.005115 0.012968 1.720582 1.470735 -0.048030 0.115670 1.336566 -0.028787 2.354446 0.000003 19 H 0.523669 8.877977 10.487836 0.315020 0.497580 0.29828331E+01 0.23703549E+02 1.152668 1.096278 -1.427700 2.272245 0.997548 2.985310 8.436937 0.510127 1.510927 -0.656539 0.004634 -0.006190 -0.001520 0.007880 -0.005230 0.000464 0.003644 0.005005 -0.004873 -0.007084 0.000159 0.006926 1.185988 1.162341 0.213240 -0.117015 1.293462 -0.075981 1.102159 0.000000 20 H -1.526247 4.930479 10.346078 0.132994 0.949610 0.67798808E+01 0.65283372E+02 1.721558 1.616812 -1.391813 2.226822 0.993335 3.836987 11.431268 0.439944 1.445867 -0.672653 -0.007016 -0.001427 0.034195 0.034936 0.002190 -0.000777 -0.001228 -0.005180 0.030079 -0.008410 -0.001792 0.010202 1.767749 1.493040 0.088044 -0.183162 1.441477 -0.006785 2.368729 0.000004 21 H 7.799221 3.106611 6.734586 0.127666 0.988883 0.72261252E+01 0.68947202E+02 1.623897 1.562090 -0.836326 2.491878 0.999593 3.281330 8.965959 0.506941 1.266303 -0.712983 -0.002412 -0.036380 -0.027119 0.045439 0.002501 -0.001017 0.013299 -0.014044 0.029358 -0.013208 -0.006603 0.019811 1.633241 1.393464 0.195074 0.062375 1.913765 0.262566 1.592494 0.000007 22 H -0.924153 5.062841 5.644826 0.128135 0.962878 0.68488562E+01 0.65389067E+02 1.673363 1.577819 -1.081562 2.374360 0.996503 3.559384 10.185395 0.470643 1.363099 -0.690214 0.004792 -0.002844 -0.034256 0.034706 0.004413 -0.003069 0.003527 -0.026920 0.015914 -0.017392 0.004604 0.012788 1.714927 1.466888 0.047806 -0.114884 1.333302 -0.028615 2.344590 0.000003 23 C 0.813985 6.148987 1.831772 0.135584 31.037926 0.37340582E+03 0.84499049E+04 8.703177 6.548628 0.059466 2.039187 0.999577 25.817634 72.781847 0.628470 0.430676 -1.055444 -0.007266 0.027827 -0.045401 0.053744 -0.002978 0.001836 -0.008349 -0.033172 -0.047315 -0.017606 -0.008835 0.026441 9.945345 5.799359 -3.465712 -0.042677 13.702173 2.003717 10.334504 0.000003 24 C 0.990413 6.125629 3.241594 0.147549 33.013782 0.37819676E+03 0.85905871E+04 9.111286 6.615343 0.004924 2.023702 0.999629 25.832603 73.098586 0.621417 0.433929 -1.052854 0.012385 0.033606 0.053966 0.064770 0.000647 0.005972 0.013105 -0.040203 -0.021379 -0.020196 -0.008451 0.028647 10.710232 6.468594 -4.417199 1.284127 15.268829 -1.547784 10.393274 0.000002 25 C 1.385277 4.951891 3.889470 -0.182274 36.887347 0.48154600E+03 0.11675315E+05 9.733663 7.441629 -0.130184 1.924896 0.999032 30.813001 91.513161 0.585795 0.431250 -1.049408 0.008765 0.005271 -0.006421 0.012076 0.024843 -0.005959 -0.005296 0.047884 -0.012799 -0.032604 -0.005385 0.037989 10.986413 7.068525 -4.117877 0.985942 14.459557 -0.384284 11.431155 0.000010 26 C 1.556105 3.840441 3.123094 -0.016840 35.596107 0.44867115E+03 0.10541218E+05 9.312347 7.008369 0.065553 2.021160 0.999282 27.305220 76.311937 0.635048 0.410523 -1.077168 -0.020838 0.034269 -0.027897 0.048855 0.018684 0.001889 0.011299 0.018028 0.030495 -0.027828 0.006280 0.021548 10.808143 6.808945 -4.280453 1.304908 14.536372 -0.989771 11.079112 0.000002 27 C 1.390879 3.881317 1.690014 -0.094605 31.078064 0.43986913E+03 0.10375935E+05 8.604942 7.041699 0.099481 2.005542 0.999584 29.156392 84.074651 0.614242 0.422730 -1.059765 -0.018977 0.008517 0.017313 0.027063 0.012989 -0.001035 0.024519 0.001901 0.000486 -0.028534 0.001570 0.026964 9.255768 6.053995 -2.754104 1.374272 10.718811 -1.598961 10.994497 0.000014 28 C 1.024953 5.033644 1.032171 -0.155411 32.932536 0.44661814E+03 0.10578890E+05 8.894677 7.072385 0.176640 2.036392 0.999247 29.386481 85.007704 0.615709 0.419978 -1.061138 -0.005418 -0.008022 0.005302 0.011038 0.008577 0.005987 0.006930 -0.011293 -0.006834 -0.010090 -0.005765 0.015855 9.713149 6.193279 -2.799617 0.487229 11.331414 0.404097 11.614754 0.000001 29 C 1.987375 2.534340 3.758787 0.584698 23.106257 0.26071577E+03 0.54309284E+04 7.390840 5.679708 0.028196 2.061882 0.999523 22.305267 61.724902 0.633699 0.463998 -1.028737 -0.008054 -0.063047 0.034093 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-0.133592 1.924282 0.999019 30.785592 91.417378 0.586109 0.431190 -1.049432 0.008053 -0.005706 0.007351 0.012306 -0.023660 0.003920 -0.007477 0.047986 -0.016601 -0.032068 -0.005378 0.037446 10.977549 7.062725 4.114404 -0.984926 14.448841 -0.383781 11.421082 0.000010 33 C 6.223502 5.892049 2.414306 -0.015903 35.606568 0.44876143E+03 0.10544409E+05 9.316587 7.010724 0.062514 2.020451 0.999255 27.306297 76.331574 0.634685 0.410716 -1.076986 -0.020816 -0.032828 0.027172 0.047426 -0.016372 -0.003162 0.011343 0.012162 0.027986 -0.023945 0.003090 0.020856 10.814211 6.813043 4.285353 -1.305508 14.549055 -0.991037 11.080535 0.000002 34 C 6.058276 5.851173 3.847386 -0.092319 30.973220 0.43803025E+03 0.10321474E+05 8.585872 7.026971 0.105454 2.007965 0.999621 29.091702 83.835992 0.614901 0.422730 -1.059792 -0.018507 -0.008278 -0.017787 0.026971 -0.015199 -0.000220 0.024643 0.002827 0.002497 -0.029367 0.000755 0.028612 9.234572 6.040481 2.746461 -1.370077 10.695025 -1.592965 10.968210 0.000014 35 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9.468350 4.796496 -0.822097 42.649716 0.77368262E+03 0.20568627E+05 9.895404 8.721315 -0.377693 1.865704 0.995573 33.040546 94.262149 0.624930 0.368665 -1.120569 -0.123313 0.031436 -0.001158 0.127263 -0.030473 0.015961 0.019335 0.002590 -0.164106 -0.064860 0.006975 0.057885 10.799805 8.408256 -1.897545 2.179677 13.237314 -0.548836 10.753844 0.000012 66 O -2.316908 7.192310 0.582534 -0.543262 32.067481 0.48940977E+03 0.11486918E+05 7.959331 6.840045 0.446871 2.208568 0.996719 26.915787 69.807939 0.727945 0.358490 -1.139899 -0.030760 0.027666 0.016412 0.044508 -0.008382 -0.025389 -0.009569 0.087286 0.060193 -0.056505 0.003384 0.053121 8.564466 7.623163 1.632915 -2.844064 6.404533 -0.880001 11.665701 0.000012 67 O -2.695903 8.214222 2.551634 -0.532436 31.919389 0.46204354E+03 0.10675362E+05 7.918384 6.579802 0.486256 2.225035 0.997167 26.570408 68.072793 0.754453 0.351378 -1.147165 -0.026782 0.010678 -0.026340 0.039052 -0.015587 0.034227 0.049387 -0.029672 -0.040731 -0.070432 0.013049 0.057383 8.863193 6.489825 2.375599 0.373806 13.350854 3.061393 6.748899 0.000013 68 O 3.550958 0.264140 0.740904 -0.822115 42.601863 0.77243022E+03 0.20526694E+05 9.881287 8.706941 -0.387653 1.862302 0.995364 33.045421 94.251396 0.626243 0.368047 -1.121057 -0.123094 -0.031336 0.000693 0.127022 0.029911 -0.016128 0.018441 0.004389 -0.163243 -0.064185 0.006981 0.057204 10.785058 8.401112 1.902158 -2.178399 13.222059 -0.553447 10.732001 0.000012 69 O 2.316886 7.192310 6.119934 -0.545560 32.166137 0.49132809E+03 0.11543577E+05 7.976191 6.853973 0.443496 2.207191 0.996734 26.959827 69.964355 0.727098 0.358546 -1.139820 0.030732 0.026703 0.016130 0.043791 0.008807 0.023241 -0.009747 0.081488 0.062370 -0.054214 0.004912 0.049302 8.583292 7.639296 -1.637999 2.850948 6.418781 -0.882694 11.691799 0.000012 70 O 2.695878 8.214222 8.089034 -0.531905 31.899298 0.46172642E+03 0.10666122E+05 7.915441 6.577894 0.472185 2.220914 0.996957 26.559772 68.037739 0.754508 0.351415 -1.147143 0.027185 0.011538 -0.026329 0.039564 0.014096 -0.035647 0.049718 -0.029879 -0.038196 -0.070758 0.012334 0.058424 8.859494 6.486983 -2.373853 -0.373491 13.343924 3.059851 6.747574 0.000013 71 O 5.783842 0.264140 6.278304 -0.822097 42.649706 0.77368241E+03 0.20568619E+05 9.895402 8.721313 -0.377693 1.865704 0.995573 33.040543 94.262134 0.624930 0.368665 -1.120569 0.123313 -0.031436 0.001158 0.127263 -0.030473 0.015961 0.019335 0.002590 -0.164107 -0.064860 0.006975 0.057885 10.799803 8.408254 -1.897544 2.179677 13.237311 -0.548836 10.753842 0.000012 72 O 6.984293 2.540180 10.492266 -0.543262 32.067484 0.48940983E+03 0.11486920E+05 7.959332 6.840045 0.446871 2.208568 0.996719 26.915787 69.807943 0.727945 0.358490 -1.139899 0.030760 -0.027666 -0.016412 0.044508 -0.008382 -0.025389 -0.009569 0.087286 0.060193 -0.056505 0.003384 0.053121 8.564467 7.623164 1.632915 -2.844065 6.404534 -0.880001 11.665703 0.000012 73 O 7.363288 1.518268 8.523166 -0.532436 31.919387 0.46204350E+03 0.10675361E+05 7.918384 6.579802 0.486256 2.225035 0.997167 26.570405 68.072786 0.754453 0.351378 -1.147165 0.026782 -0.010678 0.026340 0.039052 -0.015587 0.034227 0.049387 -0.029672 -0.040731 -0.070432 0.013049 0.057383 8.863193 6.489825 2.375598 0.373806 13.350854 3.061393 6.748899 0.000013 74 O 1.116427 9.468350 10.333896 -0.822116 42.601857 0.77243007E+03 0.20526689E+05 9.881286 8.706940 -0.387653 1.862302 0.995364 33.045419 94.251387 0.626243 0.368047 -1.121057 0.123094 0.031336 -0.000693 0.127022 0.029911 -0.016128 0.018441 0.004389 -0.163243 -0.064185 0.006981 0.057204 10.785057 8.401112 1.902158 -2.178399 13.222058 -0.553447 10.732000 0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000498 The total net atomic charge of the unit cell is 0.000000 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= 19730 The rms potential error without charges in kcal/mol is= 5.91814 The rms potential error with partial charges in kcal/mol is= 1.53657 The RRMSE value at monopole order= 0.25964 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.54661 The RRMSE value at monopole order with cloud penetration is= 0.26133 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30310 The RRMSE value at dipole order= 0.05121 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29626 The RRMSE value at dipole order with cloud penetration= 0.05006 ****************************************************** 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.