54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.705900 0.000000 0.000000 }, { -2.235303 14.925039 0.000000 }, { 2.235303 7.462518 12.925464 }] Zn 2.081064 15.567038 9.503189 0.994003 Zn -0.154236 15.371521 7.617881 0.993162 Zn 4.316365 13.836555 8.729858 0.992920 Zn 4.624836 6.820519 3.422275 0.994003 Zn 6.860136 7.016036 5.307583 0.993162 Zn 2.389535 8.551002 4.195606 0.992920 H 6.666113 3.648425 5.750539 0.146919 H 2.195512 10.618418 6.890565 0.146438 H 4.430810 8.120714 0.284360 0.146871 H 0.039787 18.739132 7.174925 0.146919 H 4.510388 11.769139 6.034899 0.146438 H 2.275090 14.266843 12.641104 0.146870 C 4.025774 16.598881 7.229212 0.634014 C 3.013183 17.633187 6.885395 -0.136072 C 1.739062 17.682439 7.322275 0.335913 C 5.778252 3.693200 6.024559 -0.220959 C 1.790475 12.886278 7.861267 0.634254 C 0.777884 12.071371 7.137441 -0.137127 C 6.209663 12.425094 6.876347 0.332747 C 1.307651 10.833339 6.714779 -0.217479 C 6.261076 15.289955 10.760449 0.635459 C 5.248485 15.070557 11.828092 -0.136435 C 3.974365 14.667581 11.652306 0.332470 C 3.542949 7.861018 0.186127 -0.217983 C 2.680126 5.788676 5.696252 0.634014 C 3.692717 4.754370 6.040069 -0.136074 C 4.966838 4.705118 5.603189 0.335920 C 0.927648 18.694357 6.900905 -0.220952 C 4.915425 9.501279 5.064197 0.634254 C 5.928016 10.316186 5.788023 -0.137129 C 0.496237 9.962463 6.049117 0.332756 C 5.398249 11.554218 6.210685 -0.217470 C 0.444824 7.097602 2.165015 0.635459 C 1.457415 7.317000 1.097372 -0.136438 C 2.731535 7.719976 1.273158 0.332482 C 3.162951 14.526539 12.739337 -0.217969 O 3.683774 15.734721 8.183111 -0.627598 O 5.179189 16.580971 6.800087 -0.505875 O 1.208626 16.710819 8.113314 -0.619871 O 1.448474 14.144459 8.132702 -0.627500 O 2.943890 12.523599 8.091340 -0.505669 O 5.679227 13.595963 7.322275 -0.618699 O 5.919075 14.895934 9.535115 -0.628051 O 0.708591 15.670543 10.959501 -0.506869 O 3.443927 14.468332 10.415339 -0.619007 O 3.022126 6.652836 4.742353 -0.627598 O 1.526711 5.806586 6.125377 -0.505875 O 5.497274 5.676738 4.812150 -0.619872 O 5.257426 8.243098 4.792762 -0.627500 O 3.762010 9.863958 4.834124 -0.505669 O 1.026673 8.791594 5.603189 -0.618699 O 0.786825 7.491623 3.390349 -0.628051 O 5.997309 6.717014 1.965963 -0.506869 O 3.261973 7.919225 2.510125 -0.619008 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 2.081064 15.567038 9.503189 0.994003 85.349219 0.15056005E+04 0.45554319E+05 16.140047 12.885943 0.176898 1.942309 0.998447 43.851967 118.235267 0.489477 0.413575 -1.129971 0.009204 0.007080 0.004070 0.012305 0.050687 0.023623 0.052505 -0.044432 -0.034310 -0.054806 -0.037580 0.092387 20.499757 24.830651 -1.338334 0.298223 13.319284 -4.387897 23.349337 0.000006 2 Zn -0.154236 15.371521 7.617881 0.993162 85.376741 0.15063690E+04 0.45581558E+05 16.139517 12.886115 0.185801 1.944461 0.998419 43.871759 118.278336 0.489671 0.413375 -1.130153 0.009595 -0.000271 -0.008150 0.012592 -0.005045 -0.055998 -0.008872 0.030820 0.192900 -0.055171 -0.037954 0.093125 20.498503 24.827548 0.924995 1.007981 24.642417 -2.150173 12.025545 0.000006 3 Zn 4.316365 13.836555 8.729858 0.992920 85.499596 0.15088696E+04 0.45679878E+05 16.160431 12.901449 0.177429 1.941980 0.998451 43.889586 118.387194 0.489076 0.413672 -1.129858 0.009122 -0.006832 0.004107 0.012114 -0.046346 0.032467 -0.044561 -0.061045 -0.083989 -0.055725 -0.038305 0.094031 20.526519 24.866545 0.408992 -1.310982 17.062403 6.545793 19.650608 0.000006 4 Zn 4.624836 6.820519 3.422275 0.994003 85.349196 0.15056000E+04 0.45554299E+05 16.140043 12.885940 0.176899 1.942309 0.998447 43.851964 118.235246 0.489477 0.413575 -1.129971 -0.009204 -0.007080 -0.004070 0.012304 0.050686 0.023623 0.052505 -0.044432 -0.034310 -0.054806 -0.037580 0.092386 20.499752 24.830643 -1.338333 0.298223 13.319281 -4.387897 23.349333 0.000006 5 Zn 6.860136 7.016036 5.307583 0.993162 85.376728 0.15063687E+04 0.45581547E+05 16.139514 12.886113 0.185801 1.944461 0.998419 43.871758 118.278325 0.489671 0.413375 -1.130153 -0.009595 0.000271 0.008150 0.012592 -0.005045 -0.055998 -0.008872 0.030820 0.192899 -0.055170 -0.037954 0.093124 20.498501 24.827543 0.924994 1.007981 24.642415 -2.150173 12.025543 0.000006 6 Zn 2.389535 8.551002 4.195606 0.992920 85.499580 0.15088692E+04 0.45679862E+05 16.160428 12.901447 0.177429 1.941980 0.998451 43.889583 118.387177 0.489076 0.413672 -1.129858 -0.009122 0.006832 -0.004107 0.012114 -0.046345 0.032466 -0.044561 -0.061045 -0.083989 -0.055725 -0.038305 0.094030 20.526516 24.866541 0.408992 -1.310982 17.062401 6.545793 19.650605 0.000006 7 H 6.666113 3.648425 5.750539 0.146919 1.143629 0.82780246E+01 0.81733800E+02 1.788493 1.668260 -1.247175 2.307527 0.995548 3.425640 9.529605 0.492038 1.260759 -0.713587 0.034303 0.000978 -0.014693 0.037330 0.000119 -0.010514 -0.004573 0.016894 0.009258 -0.012146 -0.003894 0.016040 1.859899 2.426831 -0.039701 -0.184940 1.676891 -0.184748 1.475977 -0.000011 8 H 2.195512 10.618418 6.890565 0.146438 1.153101 0.83606764E+01 0.82762410E+02 1.798727 1.676786 -1.315641 2.275625 0.995040 3.439265 9.582559 0.490647 1.261087 -0.713478 0.034239 -0.013085 0.006570 0.037238 -0.009284 0.005157 -0.003364 0.003165 -0.032146 -0.012171 -0.003995 0.016166 1.871103 2.444389 -0.141866 0.128245 1.695214 0.180926 1.473705 -0.000011 9 H 4.430810 8.120714 0.284360 0.146871 1.153497 0.83665615E+01 0.82864808E+02 1.802181 1.679755 -1.322463 2.273461 0.994948 3.439975 9.598275 0.488998 1.264667 -0.712718 0.033922 0.012171 0.007793 0.036872 0.009133 0.005568 0.008062 0.010995 -0.008466 -0.012208 -0.004086 0.016294 1.874904 2.449921 0.182521 0.058784 1.374548 0.005443 1.800244 -0.000011 10 H 0.039787 18.739132 7.174925 0.146919 1.143634 0.82780665E+01 0.81734311E+02 1.788497 1.668264 -1.247177 2.307525 0.995548 3.425646 9.529625 0.492038 1.260758 -0.713587 -0.034303 -0.000978 0.014693 0.037330 0.000119 -0.010514 -0.004573 0.016894 0.009258 -0.012146 -0.003894 0.016040 1.859904 2.426839 -0.039702 -0.184941 1.676894 -0.184748 1.475980 -0.000011 11 H 4.510388 11.769139 6.034899 0.146438 1.153108 0.83607322E+01 0.82763091E+02 1.798732 1.676790 -1.315645 2.275622 0.995040 3.439273 9.582585 0.490647 1.261085 -0.713478 -0.034239 0.013085 -0.006570 0.037238 -0.009284 0.005157 -0.003364 0.003165 -0.032146 -0.012171 -0.003995 0.016166 1.871109 2.444400 -0.141867 0.128246 1.695218 0.180927 1.473708 -0.000011 12 H 2.275090 14.266843 12.641104 0.146870 1.153507 0.83666389E+01 0.82865752E+02 1.802189 1.679761 -1.322468 2.273457 0.994948 3.439986 9.598310 0.488997 1.264665 -0.712719 -0.033922 -0.012171 -0.007793 0.036872 0.009133 0.005568 0.008062 0.010996 -0.008466 -0.012208 -0.004086 0.016294 1.874913 2.449936 0.182524 0.058785 1.374553 0.005443 1.800250 -0.000011 13 C 4.025774 16.598881 7.229212 0.634014 25.724015 0.24660095E+03 0.50721100E+04 8.042039 5.568609 0.104471 2.101892 0.999569 21.576055 59.566321 0.631513 0.471552 -1.023341 0.038141 -0.048106 0.016325 0.063525 0.054387 0.023258 0.056471 -0.059179 0.106985 -0.080648 -0.020002 0.100649 10.446623 12.440568 -3.463768 0.008638 11.550227 -4.372311 7.349074 -0.000054 14 C 3.013183 17.633187 6.885395 -0.136072 45.697117 0.45976280E+03 0.10859424E+05 10.881067 7.022123 0.065715 2.010475 0.999356 28.253424 78.969384 0.644761 0.402193 -1.083553 0.008986 0.030387 -0.021554 0.038323 0.022047 0.006507 -0.019851 -0.066624 0.049952 -0.050518 0.007203 0.043315 15.210623 16.714330 -3.425617 -0.523556 18.599456 -7.836921 10.318082 0.000016 15 C 1.739062 17.682439 7.322275 0.335913 33.793113 0.31070011E+03 0.67386797E+04 9.287369 6.030542 -0.030256 2.017357 0.999246 24.300467 67.838476 0.643384 0.438937 -1.046766 -0.038026 -0.069731 0.064271 0.102172 0.016553 -0.007733 -0.016388 -0.027086 0.057422 -0.030957 -0.003008 0.033966 12.736385 12.463562 -0.421434 -1.432245 16.549628 -7.144685 9.195964 -0.000009 16 C 5.778252 3.693200 6.024559 -0.220959 44.562159 0.47169562E+03 0.11352718E+05 10.986129 7.298495 -0.179364 1.901936 0.999148 30.989353 91.047136 0.600941 0.423483 -1.056493 0.012596 -0.031089 0.020480 0.039302 0.031632 -0.018120 0.020910 0.005060 0.107718 -0.057845 0.013758 0.044087 15.087221 12.990086 -2.405456 -0.152028 21.223031 -9.271286 11.048546 0.000002 17 C 1.790475 12.886278 7.861267 0.634254 25.738905 0.24677326E+03 0.50765325E+04 8.044406 5.570180 0.098560 2.100090 0.999612 21.584339 59.594041 0.631488 0.471489 -1.023377 0.037328 0.038480 0.033035 0.062971 -0.006753 -0.058768 -0.038956 -0.027133 0.200703 -0.080374 -0.020744 0.101118 10.449779 12.445903 1.740466 2.996694 12.188533 4.006081 6.714902 -0.000054 18 C 0.777884 12.071371 7.137441 -0.137127 45.782197 0.46063863E+03 0.10885876E+05 10.895744 7.029813 0.063516 2.009417 0.999341 28.282042 79.084270 0.644235 0.402308 -1.083417 0.007978 -0.033278 -0.015668 0.037637 -0.005283 -0.022900 0.012760 -0.077258 0.017720 -0.050826 0.008207 0.042619 15.234042 16.739273 1.258869 3.231751 19.207727 7.517198 9.755126 0.000016 19 C 6.209663 12.425094 6.876347 0.332747 33.896989 0.31172150E+03 0.67665728E+04 9.305842 6.040383 -0.031947 2.016050 0.999241 24.345567 67.999490 0.642851 0.438928 -1.046742 -0.037154 0.090870 0.028177 0.102136 -0.014883 -0.010371 0.001023 -0.053329 -0.016475 -0.031498 -0.002131 0.033628 12.764951 12.492314 -1.028519 1.085445 17.260785 6.773919 8.541754 -0.000009 20 C 1.307651 10.833339 6.714779 -0.217479 44.358252 0.46912707E+03 0.11275687E+05 10.952293 7.277076 -0.179815 1.902778 0.999141 30.916291 90.776300 0.602003 0.423306 -1.056586 0.011229 0.032671 0.015899 0.038030 -0.031422 -0.017932 -0.033032 -0.021322 0.033697 -0.056515 0.013669 0.042846 15.035970 12.965258 1.063684 2.154368 21.532579 8.998953 10.610073 0.000003 21 C 6.261076 15.289955 10.760449 0.635459 25.685173 0.24623537E+03 0.50626000E+04 8.033426 5.564220 0.102471 2.101789 0.999602 21.559041 59.503327 0.631820 0.471508 -1.023388 0.037756 0.009798 -0.050604 0.063893 -0.046940 0.034970 -0.017968 -0.126384 -0.093615 -0.080190 -0.020318 0.100508 10.433257 12.427462 1.722616 -2.996419 4.608455 0.366930 14.263853 -0.000054 22 C 5.248485 15.070557 11.828092 -0.136435 45.647258 0.45928039E+03 0.10844072E+05 10.870317 7.016274 0.069801 2.011937 0.999350 28.238024 78.885552 0.645394 0.401945 -1.083831 0.007393 0.002374 0.036732 0.037544 -0.016276 0.015816 0.006525 -0.041892 0.117991 -0.049476 0.006833 0.042644 15.193360 16.702403 2.165588 -2.689243 5.596423 0.334644 23.281253 0.000017 23 C 3.974365 14.667581 11.652306 0.332470 33.898741 0.31174182E+03 0.67670606E+04 9.306204 6.040648 -0.034842 2.015280 0.999248 24.345758 67.998178 0.642833 0.438938 -1.046746 -0.037303 -0.020972 -0.093431 0.102765 -0.001427 0.017631 0.014758 -0.026402 0.063684 -0.031135 -0.002205 0.033340 12.764750 12.495265 1.454992 0.348206 4.855193 0.388395 20.943793 -0.000009 24 C 3.542949 7.861018 0.186127 -0.217983 44.387646 0.46953535E+03 0.11287874E+05 10.955235 7.278833 -0.177408 1.902979 0.999113 30.930796 90.826314 0.602110 0.423142 -1.056696 0.010806 -0.002808 -0.036793 0.038450 0.000457 0.036457 0.013956 -0.053278 -0.066559 -0.056549 0.013972 0.042577 15.039698 12.971891 1.334940 -1.996776 5.548505 0.230240 26.598699 0.000002 25 C 2.680126 5.788676 5.696252 0.634014 25.724019 0.24660100E+03 0.50721115E+04 8.042040 5.568610 0.104470 2.101891 0.999569 21.576059 59.566341 0.631513 0.471553 -1.023341 -0.038141 0.048106 -0.016325 0.063525 0.054387 0.023258 0.056471 -0.059179 0.106985 -0.080647 -0.020002 0.100649 10.446624 12.440570 -3.463768 0.008637 11.550227 -4.372311 7.349075 -0.000053 26 C 3.692717 4.754370 6.040069 -0.136074 45.697218 0.45976395E+03 0.10859458E+05 10.881083 7.022132 0.065714 2.010474 0.999356 28.253458 78.969509 0.644761 0.402193 -1.083553 -0.008986 -0.030387 0.021554 0.038323 0.022047 0.006507 -0.019851 -0.066624 0.049951 -0.050518 0.007203 0.043315 15.210648 16.714356 -3.425626 -0.523554 18.599489 -7.836936 10.318098 0.000017 27 C 4.966838 4.705118 5.603189 0.335920 33.793000 0.31069898E+03 0.67386489E+04 9.287348 6.030530 -0.030255 2.017359 0.999246 24.300419 67.838304 0.643385 0.438937 -1.046766 0.038026 0.069731 -0.064271 0.102172 0.016553 -0.007733 -0.016388 -0.027086 0.057422 -0.030957 -0.003008 0.033966 12.736353 12.463532 -0.421434 -1.432241 16.549584 -7.144664 9.195942 -0.000010 28 C 0.927648 18.694357 6.900905 -0.220952 44.561897 0.47169262E+03 0.11352627E+05 10.986081 7.298467 -0.179357 1.901939 0.999148 30.989262 91.046758 0.600943 0.423482 -1.056494 -0.012596 0.031089 -0.020480 0.039301 0.031632 -0.018121 0.020909 0.005060 0.107716 -0.057845 0.013758 0.044086 15.087146 12.990037 -2.405446 -0.152030 21.222911 -9.271229 11.048491 0.000001 29 C 4.915425 9.501279 5.064197 0.634254 25.738911 0.24677334E+03 0.50765348E+04 8.044408 5.570181 0.098557 2.100089 0.999612 21.584345 59.594070 0.631488 0.471489 -1.023377 -0.037327 -0.038480 -0.033035 0.062971 -0.006753 -0.058768 -0.038956 -0.027133 0.200703 -0.080374 -0.020744 0.101118 10.449780 12.445906 1.740465 2.996694 12.188533 4.006080 6.714902 -0.000054 30 C 5.928016 10.316186 5.788023 -0.137129 45.782338 0.46064023E+03 0.10885924E+05 10.895767 7.029826 0.063514 2.009416 0.999341 28.282090 79.084446 0.644235 0.402308 -1.083417 -0.007978 0.033278 0.015668 0.037637 -0.005283 -0.022900 0.012760 -0.077258 0.017720 -0.050826 0.008207 0.042619 15.234076 16.739309 1.258877 3.231761 19.207772 7.517218 9.755147 0.000017 31 C 0.496237 9.962463 6.049117 0.332756 33.896840 0.31172001E+03 0.67665322E+04 9.305815 6.040368 -0.031945 2.016052 0.999241 24.345504 67.999269 0.642852 0.438928 -1.046742 0.037154 -0.090870 -0.028177 0.102136 -0.014883 -0.010371 0.001023 -0.053329 -0.016475 -0.031497 -0.002131 0.033628 12.764910 12.492276 -1.028514 1.085442 17.260726 6.773894 8.541728 -0.000010 32 C 5.398249 11.554218 6.210685 -0.217470 44.357909 0.46912315E+03 0.11275568E+05 10.952228 7.277038 -0.179806 1.902782 0.999141 30.916173 90.775801 0.602006 0.423305 -1.056586 -0.011229 -0.032672 -0.015899 0.038030 -0.031422 -0.017932 -0.033031 -0.021321 0.033695 -0.056514 0.013669 0.042845 15.035869 12.965191 1.063674 2.154357 21.532416 8.998878 10.610001 0.000000 33 C 0.444824 7.097602 2.165015 0.635459 25.685179 0.24623546E+03 0.50626025E+04 8.033428 5.564221 0.102469 2.101788 0.999602 21.559048 59.503361 0.631820 0.471508 -1.023388 -0.037756 -0.009798 0.050604 0.063892 -0.046940 0.034970 -0.017968 -0.126384 -0.093615 -0.080190 -0.020319 0.100508 10.433257 12.427466 1.722617 -2.996417 4.608456 0.366931 14.263850 -0.000054 34 C 1.457415 7.317000 1.097372 -0.136438 45.647463 0.45928272E+03 0.10844141E+05 10.870351 7.016293 0.069798 2.011935 0.999350 28.238093 78.885809 0.645393 0.401945 -1.083831 -0.007393 -0.002374 -0.036732 0.037544 -0.016276 0.015815 0.006525 -0.041892 0.117992 -0.049476 0.006833 0.042644 15.193410 16.702456 2.165595 -2.689261 5.596438 0.334644 23.281337 0.000017 35 C 2.731535 7.719976 1.273158 0.332482 33.898525 0.31173965E+03 0.67670016E+04 9.306164 6.040626 -0.034839 2.015282 0.999248 24.345667 67.997855 0.642834 0.438938 -1.046746 0.037303 0.020972 0.093431 0.102765 -0.001427 0.017631 0.014758 -0.026401 0.063684 -0.031135 -0.002205 0.033340 12.764690 12.495209 1.454986 0.348201 4.855176 0.388393 20.943686 -0.000009 36 C 3.162951 14.526539 12.739337 -0.217969 44.387134 0.46952952E+03 0.11287696E+05 10.955138 7.278777 -0.177395 1.902985 0.999113 30.930619 90.825568 0.602114 0.423141 -1.056697 -0.010806 0.002809 0.036793 0.038449 0.000457 0.036457 0.013955 -0.053276 -0.066556 -0.056548 0.013972 0.042576 15.039549 12.971792 1.334933 -1.996756 5.548460 0.230238 26.598393 0.000001 37 O 3.683774 15.734721 8.183111 -0.627598 47.722680 0.68336772E+03 0.17423386E+05 10.453806 8.053377 -0.004900 2.021023 0.998103 29.306709 79.043147 0.674987 0.355904 -1.142748 0.009810 0.029076 -0.025827 0.040108 0.035110 0.013296 -0.003777 -0.058388 0.118397 -0.067141 0.025617 0.041524 13.198124 11.618955 0.247755 -1.938357 14.971876 -7.442066 13.003541 0.000020 38 O 5.179189 16.580971 6.800087 -0.505875 30.661977 0.40451592E+03 0.90451404E+04 7.700175 6.123057 0.417993 2.213115 0.997238 25.788143 65.101891 0.788123 0.347562 -1.149726 -0.022513 0.008655 0.018101 0.030155 0.012050 0.005381 0.048670 0.046973 -0.051290 -0.064919 0.020095 0.044824 9.152211 14.536593 -2.325817 -0.804941 7.484547 -1.338164 5.435494 0.000020 39 O 1.208626 16.710819 8.113314 -0.619871 51.487438 0.61907520E+03 0.15380263E+05 10.958605 7.566865 0.017930 2.031163 0.997884 28.812339 76.403924 0.710830 0.346833 -1.151553 0.051541 0.077905 -0.064683 0.113621 0.041866 -0.012079 -0.044287 -0.071489 -0.019838 -0.053733 -0.027952 0.081685 15.299770 11.614201 5.020332 -2.384407 21.589154 -9.642316 12.695956 0.000010 40 O 1.448474 14.144459 8.132702 -0.627500 47.747681 0.68375388E+03 0.17436294E+05 10.458970 8.056845 -0.003845 2.021270 0.998081 29.312406 79.074340 0.674668 0.356009 -1.142624 0.009831 -0.036603 -0.011843 0.039707 -0.005859 -0.036923 -0.011328 -0.083821 0.042436 -0.066995 0.025357 0.041638 13.205676 11.625143 -1.801466 0.756141 19.952702 4.576825 8.039183 0.000020 41 O 2.943890 12.523599 8.091340 -0.505669 30.618406 0.40383716E+03 0.90256307E+04 7.690750 6.116184 0.419886 2.214050 0.997167 25.775081 65.040549 0.788949 0.347365 -1.149958 -0.022454 0.011016 -0.016521 0.029974 -0.000758 -0.013103 -0.022912 0.090074 0.080493 -0.064382 0.019673 0.044709 9.140435 14.517962 0.463837 2.412420 7.096999 1.553339 5.806344 0.000020 42 O 5.679227 13.595963 7.322275 -0.618699 51.416564 0.61816077E+03 0.15351508E+05 10.947269 7.560299 0.021389 2.032413 0.997922 28.796237 76.340327 0.711293 0.346743 -1.151654 0.052092 -0.095504 -0.035063 0.114298 -0.031462 -0.030698 0.041939 -0.076473 -0.033646 -0.054467 -0.027743 0.082211 15.281554 11.602578 -4.571136 -3.152361 23.240263 8.658691 11.001820 0.000010 43 O 5.919075 14.895934 9.535115 -0.628051 47.776910 0.68435476E+03 0.17455514E+05 10.462698 8.060229 -0.006725 2.019975 0.998069 29.325037 79.118193 0.674544 0.355996 -1.142631 0.009618 0.007715 0.037223 0.039212 -0.029101 0.023510 0.015030 -0.078328 0.059297 -0.067133 0.025072 0.042061 13.208961 11.632923 1.557455 1.185812 7.056136 2.870248 20.937823 0.000020 44 O 0.708591 15.670543 10.959501 -0.506869 30.704971 0.40519305E+03 0.90641401E+04 7.707321 6.128237 0.416102 2.212359 0.997187 25.806128 65.162806 0.787773 0.347569 -1.149712 -0.021845 -0.019711 -0.000947 0.029439 -0.010912 0.007295 -0.025287 0.005259 -0.170883 -0.064249 0.019628 0.044621 9.161721 14.551520 1.861298 -1.612860 4.792389 -0.218316 8.141255 0.000020 45 O 3.443927 14.468332 10.415339 -0.619007 51.476839 0.61894963E+03 0.15376834E+05 10.957361 7.566681 0.015192 2.030399 0.997890 28.809087 76.402153 0.710735 0.346886 -1.151473 0.051992 0.017166 0.100196 0.114180 -0.010705 0.042016 0.002662 0.001375 0.199790 -0.054020 -0.027992 0.082012 15.296471 11.613982 -0.445467 5.537225 6.567970 0.970239 27.707460 0.000010 46 O 3.022126 6.652836 4.742353 -0.627598 47.722678 0.68336767E+03 0.17423385E+05 10.453806 8.053377 -0.004899 2.021024 0.998103 29.306708 79.043143 0.674987 0.355904 -1.142748 -0.009810 -0.029076 0.025827 0.040108 0.035110 0.013296 -0.003777 -0.058388 0.118397 -0.067142 0.025617 0.041524 13.198123 11.618954 0.247755 -1.938357 14.971875 -7.442066 13.003541 0.000020 47 O 1.526711 5.806586 6.125377 -0.505875 30.661983 0.40451601E+03 0.90451430E+04 7.700176 6.123058 0.417993 2.213115 0.997238 25.788145 65.101900 0.788123 0.347562 -1.149726 0.022512 -0.008655 -0.018101 0.030155 0.012050 0.005381 0.048670 0.046973 -0.051290 -0.064919 0.020095 0.044824 9.152213 14.536596 -2.325817 -0.804942 7.484547 -1.338164 5.435495 0.000020 48 O 5.497274 5.676738 4.812150 -0.619872 51.487462 0.61907550E+03 0.15380272E+05 10.958607 7.566866 0.017932 2.031163 0.997884 28.812345 76.403936 0.710830 0.346832 -1.151553 -0.051541 -0.077905 0.064683 0.113621 0.041865 -0.012079 -0.044287 -0.071489 -0.019839 -0.053733 -0.027952 0.081685 15.299776 11.614203 5.020333 -2.384407 21.589164 -9.642321 12.695961 0.000010 49 O 5.257426 8.243098 4.792762 -0.627500 47.747685 0.68375394E+03 0.17436296E+05 10.458971 8.056846 -0.003845 2.021270 0.998081 29.312407 79.074345 0.674668 0.356009 -1.142624 -0.009831 0.036603 0.011843 0.039707 -0.005859 -0.036923 -0.011328 -0.083821 0.042436 -0.066995 0.025357 0.041638 13.205677 11.625144 -1.801466 0.756141 19.952703 4.576825 8.039183 0.000020 50 O 3.762010 9.863958 4.834124 -0.505669 30.618409 0.40383721E+03 0.90256322E+04 7.690751 6.116185 0.419886 2.214050 0.997167 25.775082 65.040555 0.788948 0.347365 -1.149958 0.022453 -0.011016 0.016521 0.029974 -0.000758 -0.013103 -0.022912 0.090074 0.080493 -0.064382 0.019673 0.044709 9.140436 14.517964 0.463835 2.412420 7.096999 1.553338 5.806344 0.000020 51 O 1.026673 8.791594 5.603189 -0.618699 51.416596 0.61816117E+03 0.15351521E+05 10.947273 7.560301 0.021390 2.032414 0.997922 28.796244 76.340344 0.711293 0.346743 -1.151654 -0.052091 0.095504 0.035063 0.114298 -0.031462 -0.030698 0.041939 -0.076473 -0.033646 -0.054467 -0.027744 0.082210 15.281562 11.602582 -4.571137 -3.152362 23.240279 8.658698 11.001826 0.000010 52 O 0.786825 7.491623 3.390349 -0.628051 47.776918 0.68435487E+03 0.17455518E+05 10.462699 8.060230 -0.006725 2.019974 0.998069 29.325038 79.118202 0.674543 0.355996 -1.142631 -0.009618 -0.007715 -0.037223 0.039212 -0.029101 0.023510 0.015030 -0.078328 0.059297 -0.067133 0.025072 0.042061 13.208962 11.632924 1.557455 1.185812 7.056137 2.870249 20.937826 0.000020 53 O 5.997309 6.717014 1.965963 -0.506869 30.704971 0.40519306E+03 0.90641406E+04 7.707321 6.128237 0.416103 2.212359 0.997187 25.806129 65.162810 0.787773 0.347569 -1.149712 0.021845 0.019711 0.000947 0.029439 -0.010912 0.007296 -0.025287 0.005259 -0.170883 -0.064249 0.019628 0.044621 9.161721 14.551521 1.861299 -1.612857 4.792389 -0.218315 8.141252 0.000020 54 O 3.261973 7.919225 2.510125 -0.619008 51.476881 0.61895015E+03 0.15376849E+05 10.957366 7.566683 0.015194 2.030400 0.997890 28.809096 76.402171 0.710735 0.346886 -1.151473 -0.051991 -0.017165 -0.100196 0.114180 -0.010704 0.042016 0.002662 0.001375 0.199790 -0.054020 -0.027992 0.082012 15.296482 11.613986 -0.445466 5.537226 6.567973 0.970240 27.707486 0.000010 ****************************************************** 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 -0.000000 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= 176888 The rms potential error without charges in kcal/mol is= 1.63256 The rms potential error with partial charges in kcal/mol is= 0.35312 The RRMSE value at monopole order= 0.21630 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.34277 The RRMSE value at monopole order with cloud penetration is= 0.20996 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28400 The RRMSE value at dipole order= 0.17396 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26441 The RRMSE value at dipole order with cloud penetration= 0.16196 ****************************************************** 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.