105 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.230400 0.000000 0.000000 }, { -4.185062 9.661854 0.000000 }, { -0.168084 -2.753684 12.791171 }] Zn 2.606905 0.677706 5.614429 0.822993 Zn 3.270349 6.230464 7.176742 0.822993 Zn 5.031158 -1.376842 6.395586 0.993546 H 3.510770 3.328174 9.175107 0.113028 H 6.846606 1.129832 9.185340 0.120556 H 4.227719 4.383467 11.130877 0.120576 H 1.568920 3.072941 7.070959 0.088301 H 4.845980 6.048902 0.827589 0.124698 H -1.494355 8.425787 1.473543 0.131171 H -2.735495 6.682181 11.170530 0.116283 H -1.157386 7.387098 9.650939 0.113269 H 0.996001 4.142745 10.350616 0.114727 H -0.522093 3.488138 11.995560 0.113991 H -0.378267 4.213932 7.448299 0.117884 H 7.993796 1.619164 5.112631 0.123332 H -0.209499 0.562932 4.754478 0.099293 H 7.514274 2.137492 11.115528 0.105838 H 3.806128 5.649742 3.947355 0.408287 H 2.366484 3.579996 3.616064 0.113028 H -0.969352 5.778338 3.605831 0.120556 H 1.649535 2.524703 1.660294 0.120576 H 4.308334 3.835229 5.720212 0.088301 H 1.031274 0.859268 11.963582 0.124698 H 7.371609 -1.517617 11.317628 0.131170 H 8.612749 0.225989 1.620641 0.116283 H 7.034640 -0.478928 3.140232 0.113269 H 4.881253 2.765425 2.440555 0.114727 H 6.399347 3.420032 0.795611 0.113991 H 6.255521 2.694238 5.342872 0.117884 H -2.116542 5.289006 7.678540 0.123332 H 6.086753 6.345238 8.036693 0.099294 H -1.637020 4.770678 1.675643 0.105838 H 2.071126 1.258428 8.843816 0.408287 C 4.548045 1.273910 7.856337 0.600261 C 5.048442 2.021269 9.043358 -0.045029 C 4.303052 3.061587 9.583145 -0.099928 C 6.286887 1.749928 9.594657 -0.073685 C 4.749601 3.713284 10.752258 -0.149092 C 5.964747 3.366329 11.349606 0.094999 C 0.786297 2.769759 6.670596 0.092775 C 6.341757 3.943566 12.658143 0.019789 C 5.643683 6.508738 0.958059 -0.170627 C 5.950662 6.993342 2.234618 -0.065031 C 4.922317 6.838356 3.300122 0.622220 C -3.113604 7.713816 2.446951 -0.002145 C -2.693108 8.197767 3.793861 0.584426 C -2.273703 7.932555 1.354585 -0.172431 C -2.572662 7.429598 0.086980 0.035089 C 1.025321 6.266370 8.708229 0.603918 C -1.970421 6.170582 11.033664 -0.145659 C -1.036445 6.578775 10.093513 -0.088043 C 0.060370 5.811055 9.804433 -0.043796 C 0.247899 4.668717 10.519459 -0.096571 C -0.666627 4.267451 11.508217 -0.148335 C -1.786769 5.046326 11.749970 0.098259 C -0.381825 3.472015 6.886766 -0.167181 C -1.531225 3.088534 6.289419 0.124061 C -1.465931 1.952299 5.512995 -0.142871 C -0.246900 1.298641 5.322406 0.127404 C 6.700430 2.384910 10.738188 -0.148003 C 1.329209 5.634260 4.934834 0.600261 C 0.828812 4.886901 3.747813 -0.045029 C 1.574202 3.846583 3.208026 -0.099928 C -0.409633 5.158242 3.196514 -0.073685 C 1.127653 3.194886 2.038913 -0.149092 C -0.087493 3.541841 1.441565 0.094999 C 5.090957 4.138411 6.120575 0.092775 C -0.464503 2.964604 0.133028 0.019789 C 0.233571 0.399432 11.833112 -0.170627 C -0.073408 -0.085172 10.556553 -0.065031 C 0.954937 0.069814 9.491049 0.622220 C 8.990858 -0.805646 10.344220 -0.002145 C 8.570362 -1.289597 8.997310 0.584426 C 8.150957 -1.024385 11.436586 -0.172431 C 8.449916 -0.521428 12.704191 0.035089 C 4.851933 0.641800 4.082942 0.603918 C 7.847675 0.737588 1.757507 -0.145659 C 6.913699 0.329395 2.697658 -0.088043 C 5.816884 1.097115 2.986738 -0.043796 C 5.629355 2.239453 2.271712 -0.096571 C 6.543881 2.640719 1.282954 -0.148336 C 7.664023 1.861844 1.041201 0.098259 C 6.259079 3.436155 5.904405 -0.167181 C 7.408479 3.819636 6.501752 0.124061 C -2.887215 4.955871 7.278176 -0.142871 C 6.124154 5.609529 7.468765 0.127404 C -0.823176 4.523260 2.052983 -0.148003 N 0.840894 1.695238 5.926150 -0.211879 N 5.036360 5.212932 6.865021 -0.211878 O 4.703391 7.703257 4.125153 -0.505081 O 4.307458 5.690528 3.300122 -0.528719 O 1.827858 -0.273824 3.906424 -0.554094 O -2.644190 7.315718 4.713547 -0.582116 O 3.354170 1.442922 7.466207 -0.572426 O 5.353852 0.452636 7.308875 -0.550383 O 1.910274 5.441182 8.327052 -0.508274 O 0.865279 7.423345 8.261817 -0.562805 O 1.173863 -0.795087 8.666018 -0.505081 O 1.569796 1.217642 9.491049 -0.528719 O 4.049396 7.181994 8.884747 -0.554094 O 8.521444 -0.407548 8.077624 -0.582116 O 2.523084 5.465248 5.324964 -0.572426 O 0.523402 6.455534 5.482296 -0.550383 O 3.966980 1.466988 4.464119 -0.508274 O 5.011975 -0.515175 4.529354 -0.562805 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 2.606905 0.677706 5.614429 0.822993 101.347469 0.21340769E+04 0.70367016E+05 18.142144 15.396522 0.186660 1.898929 0.998294 48.600853 136.245231 0.445944 0.416549 -1.129341 0.025458 -0.017845 -0.009122 0.032401 0.057876 0.004142 -0.063646 -0.182438 0.091331 -0.126609 -0.003112 0.129722 21.006256 26.966953 -1.226990 0.425765 15.466588 4.400150 20.585227 0.000013 2 Zn 3.270349 6.230464 7.176742 0.822993 101.347469 0.21340768E+04 0.70367015E+05 18.142144 15.396522 0.186659 1.898929 0.998294 48.600852 136.245231 0.445944 0.416549 -1.129341 -0.025458 0.017845 0.009122 0.032401 0.057876 0.004142 -0.063646 -0.182438 0.091330 -0.126609 -0.003112 0.129721 21.006257 26.966954 -1.226990 0.425765 15.466589 4.400151 20.585228 0.000013 3 Zn 5.031158 -1.376842 6.395586 0.993546 99.716295 0.18869456E+04 0.60424253E+05 18.162627 14.719053 0.109878 1.902675 0.998969 45.483481 126.275406 0.444245 0.430558 -1.118351 0.000000 -0.000000 0.000000 0.000000 0.125625 -0.063926 0.038298 0.291692 -0.005885 -0.208337 0.003892 0.204445 21.353978 10.936984 -2.233148 0.792436 30.976509 -1.883606 22.148440 0.000016 4 H 3.510770 3.328174 9.175107 0.113028 0.947751 0.66180048E+01 0.63046463E+02 1.692823 1.577869 -1.207264 2.308669 0.994562 3.733574 10.896748 0.455750 1.410737 -0.679962 -0.032299 0.013883 -0.016907 0.039010 -0.007012 0.007833 0.004927 0.008681 -0.000061 -0.013483 0.002584 0.010899 1.759560 2.148975 -0.193257 0.390270 1.524741 -0.063943 1.604965 0.000003 5 H 6.846606 1.129832 9.185340 0.120556 0.938370 0.68243068E+01 0.65527935E+02 1.678355 1.600755 -1.304205 2.262947 0.994610 3.772267 11.061729 0.453018 1.408064 -0.680126 0.024384 -0.023740 -0.019060 0.039006 -0.002536 0.001593 0.005346 0.002498 -0.006173 -0.007409 0.002651 0.004758 1.698102 1.706801 -0.399885 -0.134817 1.808448 0.277974 1.579058 0.000002 6 H 4.227719 4.383467 11.130877 0.120576 1.022806 0.75811631E+01 0.73343084E+02 1.672442 1.609460 -0.856065 2.478263 0.999251 3.370453 9.329735 0.494114 1.281315 -0.709570 -0.022000 0.028652 0.011761 0.037990 -0.010686 0.004556 0.009249 0.004906 -0.005103 -0.016875 0.004552 0.012322 1.673572 1.653142 -0.332646 -0.083476 1.793884 0.248827 1.573692 0.000002 7 H 1.568920 3.072941 7.070959 0.088301 1.009331 0.70274209E+01 0.67927114E+02 1.759013 1.619866 -1.223478 2.288957 0.994564 3.870416 11.361123 0.452549 1.400211 -0.681556 0.038850 0.018065 0.019451 0.047053 0.005993 0.003886 0.009504 0.015241 -0.014931 -0.014662 -0.000202 0.014865 1.843376 2.315417 0.180478 0.409162 1.586610 0.099209 1.628101 0.000001 8 H 4.845980 6.048902 0.827589 0.124698 1.048644 0.79316506E+01 0.77500989E+02 1.689120 1.637052 -1.086441 2.372425 0.997410 3.408945 9.441589 0.494732 1.267046 -0.712521 -0.033394 -0.021250 -0.004678 0.039857 0.009260 0.000698 0.005737 0.010319 -0.014660 -0.011569 -0.002171 0.013741 1.682970 1.906437 0.310441 0.045754 1.549265 0.047788 1.593208 0.000000 9 H -1.494355 8.425787 1.473543 0.131171 0.962099 0.71832219E+01 0.68778663E+02 1.625160 1.582294 -0.933345 2.450598 0.998837 3.345744 9.308697 0.489424 1.307032 -0.703837 0.032580 0.020644 0.008284 0.039450 0.011323 0.002649 0.001092 0.012859 0.002928 -0.013520 0.000327 0.013193 1.620098 1.802431 0.332083 0.079133 1.543337 0.107722 1.514525 0.000003 10 H -2.735495 6.682181 11.170530 0.116283 0.981830 0.71953139E+01 0.69279388E+02 1.672193 1.600775 -0.983848 2.414891 0.997852 3.535027 10.030133 0.476332 1.335495 -0.696460 -0.030638 0.018181 0.002048 0.035685 -0.006386 -0.007617 -0.006407 0.009551 -0.014340 -0.014633 0.002935 0.011698 1.681068 1.919203 -0.425182 -0.148219 1.706737 0.018262 1.417263 0.000003 11 H -1.157386 7.387098 9.650939 0.113269 1.046312 0.76207576E+01 0.74305000E+02 1.725122 1.630977 -1.177426 2.314176 0.996522 3.632992 10.313144 0.479907 1.308967 -0.701206 -0.003677 0.033687 -0.016435 0.037663 -0.001224 -0.003414 -0.003654 -0.012309 -0.013100 -0.008338 -0.000983 0.009321 1.752939 1.506301 -0.136853 -0.024549 2.149806 -0.403085 1.602710 0.000004 12 H 0.996001 4.142745 10.350616 0.114727 0.985891 0.70447832E+01 0.67392778E+02 1.669117 1.577413 -0.981102 2.416596 0.997801 3.502456 9.867486 0.483399 1.324508 -0.698724 0.031245 -0.022451 -0.005037 0.038803 -0.009273 -0.003701 -0.007048 0.006886 -0.018526 -0.014412 0.001373 0.013040 1.693928 1.998529 -0.381462 -0.191314 1.659722 0.035574 1.423534 0.000004 13 H -0.522093 3.488138 11.995560 0.113991 1.020785 0.74164863E+01 0.71870434E+02 1.706947 1.617715 -1.011658 2.398521 0.997385 3.565144 10.110939 0.477658 1.323236 -0.698854 0.008426 -0.030841 0.018322 0.036850 -0.007162 -0.006169 -0.009803 0.002493 -0.013127 -0.016255 0.006340 0.009916 1.730941 1.431758 -0.102629 0.012359 2.078359 -0.468894 1.682705 0.000001 14 H -0.378267 4.213932 7.448299 0.117884 0.925886 0.67292128E+01 0.64582301E+02 1.681668 1.603688 -1.322127 2.252638 0.993679 3.843159 11.377896 0.445297 1.433200 -0.675093 -0.001689 0.025595 0.017856 0.031254 -0.003016 0.001787 0.006347 -0.003816 -0.017384 -0.009575 0.001233 0.008342 1.705315 1.543547 -0.032826 0.006464 1.894349 0.430541 1.678050 -0.000000 15 H 7.993796 1.619164 5.112631 0.123332 0.893884 0.63635355E+01 0.59750570E+02 1.601088 1.528760 -0.996733 2.411059 0.997826 3.534884 10.086995 0.473643 1.377245 -0.687269 -0.028820 -0.016334 -0.008269 0.034144 0.002396 0.001526 0.005367 0.002659 -0.026867 -0.011013 0.002709 0.008304 1.619430 1.965915 0.132803 0.266694 1.417013 0.161648 1.475362 0.000002 16 H -0.209499 0.562932 4.754478 0.099293 1.021707 0.71584356E+01 0.69327022E+02 1.757336 1.623328 -1.182965 2.312582 0.995765 3.773527 10.990398 0.458138 1.380466 -0.685823 -0.002762 -0.038317 -0.027248 0.047099 0.000612 0.005798 0.010485 -0.002465 -0.001516 -0.011582 -0.000920 0.012502 1.823460 1.495526 -0.147857 -0.062575 2.178254 0.599538 1.796600 0.000003 17 H 7.514274 2.137492 11.115528 0.105838 0.982063 0.72698827E+01 0.70796664E+02 1.720684 1.644510 -1.260904 2.278629 0.993294 3.826671 11.237025 0.450862 1.395008 -0.682890 0.031523 -0.010625 0.011025 0.035045 -0.009073 0.005211 0.008703 0.014341 0.009864 -0.018008 0.007777 0.010231 1.743603 2.058675 -0.209571 0.385532 1.545725 -0.065378 1.626409 0.000001 18 H 3.806128 5.649742 3.947355 0.408287 0.382183 0.21469763E+01 0.15819633E+02 1.017161 0.970414 -1.401807 2.368801 0.998623 2.428085 6.752675 0.505381 1.644818 -0.638494 -0.007171 -0.004180 0.009726 0.012786 0.002382 0.002517 -0.000825 -0.005436 -0.007758 -0.005103 0.000195 0.004909 1.043062 1.129430 0.120318 -0.234662 0.927273 -0.109025 1.072485 0.000002 19 H 2.366484 3.579996 3.616064 0.113028 0.947751 0.66180048E+01 0.63046463E+02 1.692823 1.577869 -1.207264 2.308669 0.994562 3.733574 10.896748 0.455750 1.410737 -0.679962 0.032299 -0.013883 0.016907 0.039010 -0.007012 0.007833 0.004927 0.008681 -0.000061 -0.013483 0.002584 0.010899 1.759560 2.148975 -0.193257 0.390270 1.524741 -0.063943 1.604965 0.000003 20 H -0.969352 5.778338 3.605831 0.120556 0.938371 0.68243112E+01 0.65527987E+02 1.678355 1.600755 -1.304205 2.262947 0.994610 3.772268 11.061732 0.453018 1.408063 -0.680126 -0.024384 0.023740 0.019060 0.039006 -0.002536 0.001593 0.005346 0.002498 -0.006173 -0.007409 0.002651 0.004758 1.698103 1.706801 -0.399885 -0.134817 1.808448 0.277974 1.579058 0.000002 21 H 1.649535 2.524703 1.660294 0.120576 1.022806 0.75811633E+01 0.73343085E+02 1.672442 1.609460 -0.856065 2.478263 0.999251 3.370453 9.329734 0.494114 1.281314 -0.709570 0.022000 -0.028652 -0.011761 0.037990 -0.010686 0.004556 0.009249 0.004906 -0.005103 -0.016875 0.004552 0.012322 1.673572 1.653141 -0.332645 -0.083476 1.793883 0.248827 1.573692 0.000002 22 H 4.308334 3.835229 5.720212 0.088301 1.009331 0.70274176E+01 0.67927074E+02 1.759012 1.619866 -1.223478 2.288958 0.994564 3.870415 11.361120 0.452549 1.400212 -0.681556 -0.038850 -0.018065 -0.019451 0.047053 0.005993 0.003886 0.009504 0.015241 -0.014931 -0.014662 -0.000202 0.014865 1.843376 2.315416 0.180478 0.409162 1.586610 0.099208 1.628101 0.000001 23 H 1.031274 0.859268 11.963582 0.124698 1.048645 0.79316558E+01 0.77501053E+02 1.689121 1.637052 -1.086442 2.372425 0.997410 3.408946 9.441593 0.494732 1.267046 -0.712521 0.033394 0.021249 0.004678 0.039857 0.009260 0.000698 0.005737 0.010319 -0.014660 -0.011569 -0.002171 0.013741 1.682971 1.906438 0.310441 0.045754 1.549266 0.047788 1.593208 0.000000 24 H 7.371609 -1.517617 11.317628 0.131170 0.962099 0.71832252E+01 0.68778697E+02 1.625160 1.582294 -0.933345 2.450598 0.998837 3.345745 9.308697 0.489424 1.307031 -0.703837 -0.032580 -0.020644 -0.008284 0.039450 0.011323 0.002649 0.001092 0.012859 0.002928 -0.013520 0.000327 0.013193 1.620098 1.802431 0.332083 0.079133 1.543337 0.107722 1.514525 0.000003 25 H 8.612749 0.225989 1.620641 0.116283 0.981829 0.71953097E+01 0.69279342E+02 1.672193 1.600775 -0.983847 2.414891 0.997852 3.535026 10.030132 0.476332 1.335495 -0.696459 0.030638 -0.018181 -0.002048 0.035685 -0.006386 -0.007617 -0.006407 0.009551 -0.014340 -0.014633 0.002935 0.011698 1.681068 1.919203 -0.425182 -0.148219 1.706737 0.018262 1.417263 0.000003 26 H 7.034640 -0.478928 3.140232 0.113269 1.046311 0.76207557E+01 0.74304984E+02 1.725123 1.630977 -1.177426 2.314176 0.996522 3.632992 10.313147 0.479907 1.308968 -0.701206 0.003677 -0.033687 0.016435 0.037663 -0.001224 -0.003414 -0.003654 -0.012309 -0.013100 -0.008338 -0.000983 0.009321 1.752939 1.506302 -0.136853 -0.024549 2.149806 -0.403085 1.602710 0.000005 27 H 4.881253 2.765425 2.440555 0.114727 0.985891 0.70447802E+01 0.67392740E+02 1.669117 1.577413 -0.981102 2.416597 0.997801 3.502455 9.867481 0.483399 1.324507 -0.698724 -0.031245 0.022451 0.005037 0.038803 -0.009273 -0.003701 -0.007048 0.006886 -0.018526 -0.014412 0.001373 0.013040 1.693928 1.998529 -0.381461 -0.191314 1.659721 0.035574 1.423533 0.000004 28 H 6.399347 3.420032 0.795611 0.113991 1.020785 0.74164833E+01 0.71870394E+02 1.706946 1.617715 -1.011658 2.398521 0.997385 3.565143 10.110934 0.477658 1.323236 -0.698854 -0.008426 0.030841 -0.018322 0.036850 -0.007162 -0.006169 -0.009803 0.002493 -0.013127 -0.016255 0.006339 0.009916 1.730940 1.431757 -0.102629 0.012359 2.078358 -0.468894 1.682705 0.000001 29 H 6.255521 2.694238 5.342872 0.117884 0.925885 0.67292042E+01 0.64582202E+02 1.681667 1.603687 -1.322127 2.252639 0.993679 3.843157 11.377891 0.445297 1.433201 -0.675093 0.001689 -0.025595 -0.017856 0.031254 -0.003016 0.001787 0.006347 -0.003816 -0.017384 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-0.018807 -0.029207 -0.026186 0.043502 -0.021593 -0.061866 -0.022126 -0.057109 0.004141 -0.085925 0.035047 0.050879 10.283811 8.388836 -2.556655 -1.141605 13.377164 3.931251 9.085433 -0.000001 104 O 3.966980 1.466988 4.464119 -0.508274 35.552353 0.55142400E+03 0.13329931E+05 8.575232 7.285513 0.138245 2.125696 0.992262 26.650840 70.073010 0.701937 0.360966 -1.138311 -0.004803 -0.011025 -0.007890 0.014383 -0.016304 -0.001397 0.052211 0.065642 -0.025226 -0.072948 0.024945 0.048004 9.448853 12.214075 -1.686582 -2.982532 8.519614 0.678567 7.612871 0.000003 105 O 5.011975 -0.515175 4.529354 -0.562805 38.000638 0.56741904E+03 0.13820228E+05 8.934908 7.355312 0.464531 2.194172 0.998419 27.848208 73.588351 0.703340 0.357544 -1.140593 0.001295 0.001365 -0.056114 0.056146 0.023197 0.072670 0.000167 -0.066392 -0.031470 -0.094674 0.030568 0.064106 10.004070 6.439199 -0.048934 -0.536532 14.122739 -4.652357 9.450273 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000158 The total net atomic charge of the unit cell is -0.000006 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= 3553 The rms potential error without charges in kcal/mol is= 1.82111 The rms potential error with partial charges in kcal/mol is= 0.31008 The RRMSE value at monopole order= 0.17027 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.29724 The RRMSE value at monopole order with cloud penetration is= 0.16322 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32411 The RRMSE value at dipole order= 0.17797 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31411 The RRMSE value at dipole order with cloud penetration= 0.17248 ****************************************************** 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.