49 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.158600 0.000000 0.000000 }, { 0.331654 9.791285 0.000000 }, { 0.009133 2.121325 9.642408 }] Zn 7.385813 8.699476 7.799744 1.042603 Zn 6.516484 5.556761 8.780184 0.985468 Zn 2.113574 3.213134 1.842664 1.042604 Zn 2.982903 6.355849 0.862224 0.985468 Zn 0.165827 4.895643 0.000000 0.987640 H 6.855262 5.475476 0.485977 0.405500 H 8.452523 6.797891 4.133700 0.139254 H 8.542911 11.484138 8.727343 0.135621 H 4.703221 7.309481 4.509754 0.139178 H 3.842724 9.180529 0.673040 0.137689 H 2.644125 6.437134 9.156431 0.405500 H 1.046864 5.114719 5.508708 0.139250 H 0.956476 0.428472 0.915065 0.135618 H 4.796166 4.603129 5.132654 0.139175 H 5.656663 2.732081 8.969368 0.137688 C 0.299352 5.303102 2.995896 0.664441 C 9.077243 6.087744 4.221446 -0.178560 C 0.736778 10.028834 9.495843 0.674737 C 9.277559 11.385696 9.321316 -0.176624 C 5.625935 6.755793 6.345669 0.662174 C 4.916742 6.549622 5.039122 -0.180162 C 5.298022 10.028949 9.456310 0.673111 C 4.651538 9.196185 0.174528 -0.182894 C 9.200035 6.609508 6.646512 0.664437 C 0.422144 5.824866 5.420962 -0.178509 C 8.762609 1.883776 0.146565 0.674733 C 0.221828 0.526914 0.321092 -0.176578 C 3.873452 5.156817 3.296739 0.662169 C 4.582645 5.362988 4.603286 -0.180118 C 4.201365 1.883661 0.186098 0.673110 C 4.847849 2.716425 9.467880 -0.182886 O 7.316332 7.235986 9.311673 -0.877518 O 9.038214 5.732105 1.892805 -0.573132 O 1.012900 4.283746 3.164638 -0.580053 O 9.358682 9.050953 8.909585 -0.581741 O 1.773411 7.850401 0.564081 -0.549012 O 5.733593 7.931248 6.757400 -0.581138 O 6.060098 5.701706 6.903964 -0.573631 O 6.432539 10.080947 8.918263 -0.554112 O 4.681771 6.815991 0.027963 -0.565082 O 2.183055 4.676624 0.330735 -0.877518 O 0.461173 6.180505 7.749603 -0.573132 O 8.486487 7.628864 6.477770 -0.580053 O 0.140705 2.861657 0.732823 -0.581741 O 7.725976 4.062209 9.078327 -0.549011 O 3.765794 3.981362 2.885008 -0.581138 O 3.439289 6.210904 2.738444 -0.573630 O 3.066848 1.831663 0.724145 -0.554113 O 4.808483 2.975294 -0.027963 -0.565082 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 7.385813 8.699476 7.799744 1.042603 75.147284 0.14763340E+04 0.44402525E+05 14.960246 12.885545 0.161908 1.950540 0.997464 42.728080 114.459681 0.482871 0.421747 -1.125663 0.007962 0.038655 -0.033344 0.051667 0.004290 0.011776 -0.091509 -0.106919 0.098781 -0.076573 -0.050056 0.126629 17.048783 17.699789 -1.751972 -0.379576 17.205285 5.500286 16.241275 0.000015 2 Zn 6.516484 5.556761 8.780184 0.985468 81.168408 0.16226095E+04 0.49928387E+05 15.556667 13.369471 0.040625 1.906281 0.997674 43.867507 118.550746 0.481867 0.413091 -1.132418 -0.004513 0.007309 -0.008657 0.012196 -0.003027 -0.027793 0.057671 -0.046560 -0.020084 -0.060945 -0.013086 0.074032 17.756545 21.097476 2.699089 0.919789 17.349237 -3.259363 14.822921 0.000011 3 Zn 2.113574 3.213134 1.842664 1.042604 75.147339 0.14763352E+04 0.44402573E+05 14.960255 12.885552 0.161906 1.950539 0.997464 42.728088 114.459736 0.482870 0.421747 -1.125663 -0.007962 -0.038655 0.033344 0.051667 0.004290 0.011776 -0.091509 -0.106918 0.098782 -0.076573 -0.050057 0.126629 17.048792 17.699807 -1.751979 -0.379579 17.205289 5.500288 16.241280 0.000015 4 Zn 2.982903 6.355849 0.862224 0.985468 81.168387 0.16226092E+04 0.49928373E+05 15.556664 13.369469 0.040625 1.906281 0.997674 43.867504 118.550728 0.481867 0.413091 -1.132418 0.004513 -0.007309 0.008658 0.012196 -0.003027 -0.027793 0.057671 -0.046560 -0.020084 -0.060945 -0.013087 0.074032 17.756539 21.097464 2.699090 0.919786 17.349236 -3.259364 14.822916 0.000012 5 Zn 0.165827 4.895643 0.000000 0.987640 73.517286 0.14510825E+04 0.43908232E+05 16.208000 13.935585 -0.014695 1.873229 0.998021 45.357987 126.072454 0.403332 0.501868 -1.066645 -0.000000 -0.000000 -0.000000 0.000000 -0.041174 0.009950 0.004649 0.025457 -0.097168 -0.039854 -0.019741 0.059595 19.093066 20.481935 0.624585 3.920520 17.612105 1.619933 19.185157 0.000020 6 H 6.855262 5.475476 0.485977 0.405500 0.688424 0.50528206E+01 0.45990856E+02 1.500502 1.487787 -1.815273 2.156270 0.995822 2.955749 9.056920 0.409628 1.642778 -0.640397 -0.012523 0.012790 0.029534 0.034535 0.002092 -0.011112 0.003511 -0.005880 0.026219 -0.013961 -0.000762 0.014722 1.514710 1.529397 -0.113372 -0.125332 1.425397 0.138505 1.589336 0.000001 7 H 8.452523 6.797891 4.133700 0.139254 1.151310 0.90792808E+01 0.91248796E+02 1.765742 1.724613 -1.180459 2.332463 0.996524 3.406395 9.394337 0.496098 1.228466 -0.722096 -0.022425 0.028550 0.000061 0.036304 -0.010592 0.002487 -0.004877 -0.002938 -0.011898 -0.009162 -0.005071 0.014234 1.759113 1.811989 -0.377245 0.008444 1.749661 0.015257 1.715688 -0.000001 8 H 8.542911 11.484138 8.727343 0.135621 1.201126 0.91694832E+01 0.92618605E+02 1.819292 1.731720 -1.417378 2.212564 0.994197 3.571811 9.957623 0.494437 1.226427 -0.720561 -0.026531 0.009664 -0.021779 0.035660 -0.002200 0.009483 -0.000042 0.002547 0.027197 -0.009431 -0.004841 0.014272 1.850638 2.131093 -0.023330 0.398206 1.758717 -0.006903 1.662105 0.000000 9 H 4.703221 7.309481 4.509754 0.139178 1.147663 0.89083879E+01 0.88609392E+02 1.724162 1.678280 -1.197488 2.322896 0.996500 3.321451 8.947619 0.519355 1.185662 -0.732617 -0.009593 0.026941 -0.021086 0.035531 -0.001603 0.000034 -0.007217 -0.017651 -0.009315 -0.007641 -0.005977 0.013618 1.721515 1.490816 -0.091537 0.206591 1.844100 -0.280898 1.829628 -0.000000 10 H 3.842724 9.180529 0.673040 0.137689 1.150659 0.86135782E+01 0.86157742E+02 1.804099 1.704207 -1.420331 2.212312 0.994444 3.636377 10.283397 0.484288 1.264422 -0.710903 -0.029344 0.005018 0.020566 0.036183 -0.000630 -0.008961 -0.002782 0.004568 0.021330 -0.008579 -0.004449 0.013028 1.850531 2.261195 0.088074 -0.378600 1.739517 -0.055895 1.550880 -0.000000 11 H 2.644125 6.437134 9.156431 0.405500 0.688424 0.50528186E+01 0.45990832E+02 1.500501 1.487786 -1.815271 2.156271 0.995822 2.955749 9.056919 0.409628 1.642777 -0.640397 0.012523 -0.012790 -0.029534 0.034535 0.002092 -0.011112 0.003511 -0.005880 0.026219 -0.013961 -0.000762 0.014722 1.514709 1.529396 -0.113372 -0.125332 1.425396 0.138505 1.589336 0.000001 12 H 1.046864 5.114719 5.508708 0.139250 1.151350 0.90796603E+01 0.91253502E+02 1.765777 1.724644 -1.180493 2.332443 0.996523 3.406445 9.394500 0.496096 1.228459 -0.722097 0.022425 -0.028550 -0.000061 0.036304 -0.010593 0.002487 -0.004877 -0.002938 -0.011898 -0.009163 -0.005071 0.014234 1.759147 1.812027 -0.377262 0.008445 1.749697 0.015256 1.715716 -0.000001 13 H 0.956476 0.428472 0.915065 0.135618 1.201159 0.91697766E+01 0.92622250E+02 1.819319 1.731743 -1.417396 2.212552 0.994197 3.571850 9.957748 0.494436 1.226420 -0.720562 0.026531 -0.009664 0.021779 0.035660 -0.002200 0.009483 -0.000042 0.002547 0.027196 -0.009431 -0.004841 0.014272 1.850667 2.131132 -0.023330 0.398221 1.758738 -0.006903 1.662130 0.000000 14 H 4.796166 4.603129 5.132654 0.139175 1.147696 0.89086966E+01 0.88613189E+02 1.724191 1.678306 -1.197513 2.322881 0.996499 3.321490 8.947747 0.519353 1.185657 -0.732618 0.009593 -0.026941 0.021086 0.035531 -0.001603 0.000034 -0.007217 -0.017652 -0.009314 -0.007641 -0.005977 0.013619 1.721544 1.490837 -0.091541 0.206597 1.844136 -0.280910 1.829660 -0.000000 15 H 5.656663 2.732081 8.969368 0.137688 1.150663 0.86136089E+01 0.86158119E+02 1.804102 1.704209 -1.420332 2.212311 0.994444 3.636381 10.283410 0.484287 1.264422 -0.710903 0.029344 -0.005018 -0.020566 0.036183 -0.000630 -0.008961 -0.002782 0.004568 0.021330 -0.008579 -0.004449 0.013028 1.850534 2.261201 0.088075 -0.378602 1.739520 -0.055896 1.550883 0.000000 16 C 0.299352 5.303102 2.995896 0.664441 22.491505 0.23899990E+03 0.48968868E+04 7.474075 5.542651 -0.143646 2.024635 0.999312 21.559623 60.183515 0.620176 0.482024 -1.013697 0.010658 -0.030929 -0.034395 0.047468 0.061451 -0.002066 -0.012794 0.042628 -0.144279 -0.054824 -0.034868 0.089693 9.046452 6.001604 -2.041354 -0.297458 6.753655 1.864914 14.384098 -0.000000 17 C 9.077243 6.087744 4.221446 -0.178560 38.450951 0.45431303E+03 0.10777729E+05 9.941428 7.086334 0.086146 2.001808 0.999370 29.638758 85.041255 0.622895 0.414495 -1.067542 0.000270 0.011003 0.012491 0.016648 0.034851 -0.008532 -0.028940 -0.007306 -0.135849 -0.055730 -0.008834 0.064564 12.691689 7.279586 -1.914752 -0.993161 7.506525 3.978443 23.288957 -0.000013 18 C 0.736778 10.028834 9.495843 0.674737 23.434232 0.23425858E+03 0.47674505E+04 7.599457 5.463314 -0.065230 2.053479 0.999267 21.202877 58.653713 0.629894 0.477802 -1.017699 0.020936 -0.049561 0.012591 0.055255 0.021024 -0.066501 -0.009110 0.043360 0.169954 -0.063464 -0.037576 0.101040 9.212137 8.680846 -0.236615 2.436271 13.503502 0.715836 5.452062 0.000001 19 C 9.277559 11.385696 9.321316 -0.176624 38.149487 0.43918105E+03 0.10334202E+05 9.838585 6.965060 0.060747 1.995988 0.999422 29.403487 84.111164 0.628399 0.414226 -1.067374 -0.005861 0.017166 0.003653 0.018503 0.019725 -0.044155 -0.019652 0.070497 0.123865 -0.061860 -0.017814 0.079674 12.293676 8.628339 -1.034393 1.860581 21.993338 1.411004 6.259350 -0.000009 20 C 5.625935 6.755793 6.345669 0.662174 22.131296 0.24576047E+03 0.50639356E+04 7.364639 5.612371 -0.120869 2.028050 0.999448 21.648573 60.341361 0.618469 0.480631 -1.015774 0.024377 0.001863 0.038743 0.045812 -0.000960 -0.067157 -0.006920 0.090426 -0.064551 -0.061837 -0.032976 0.094813 8.630252 6.548509 0.661683 3.883109 8.284774 1.596440 11.057473 0.000001 21 C 4.916742 6.549622 5.039122 -0.180162 35.614735 0.43780598E+03 0.10279305E+05 9.383653 6.929492 0.141085 2.019298 0.999623 29.312065 83.373959 0.634266 0.411294 -1.070776 -0.008631 0.000596 -0.011604 0.014474 -0.019320 -0.048168 -0.006779 0.050172 -0.090442 -0.059225 -0.008065 0.067290 11.364406 8.851293 2.400080 6.240939 9.298263 3.506224 15.943662 -0.000010 22 C 5.298022 10.028949 9.456310 0.673111 22.925372 0.22989903E+03 0.46507447E+04 7.443627 5.387761 0.021952 2.083642 0.999398 21.027176 57.747219 0.639455 0.473490 -1.021338 0.032881 -0.050324 -0.018346 0.062851 0.001275 0.063360 -0.006570 0.018202 0.199229 -0.057828 -0.041384 0.099212 8.895324 9.537584 -0.212947 -2.317336 12.289468 0.277531 4.858919 -0.000000 23 C 4.651538 9.196185 0.174528 -0.182894 39.178066 0.45567416E+03 0.10811975E+05 9.976764 7.084577 0.071843 1.996342 0.999470 29.616959 84.829138 0.624958 0.413052 -1.069080 -0.000328 0.025463 -0.001967 0.025540 0.009183 0.041625 -0.000031 0.069918 0.163119 -0.063636 -0.015292 0.078928 12.351327 9.462306 -0.523287 -1.982951 21.728041 -0.131774 5.863635 -0.000009 24 C 9.200035 6.609508 6.646512 0.664437 22.491670 0.23900204E+03 0.48969412E+04 7.474111 5.542676 -0.143650 2.024632 0.999312 21.559714 60.183819 0.620175 0.482024 -1.013697 -0.010658 0.030929 0.034396 0.047469 0.061451 -0.002065 -0.012794 0.042628 -0.144277 -0.054824 -0.034868 0.089693 9.046501 6.001631 -2.041366 -0.297466 6.753688 1.864935 14.384184 0.000000 25 C 0.422144 5.824866 5.420962 -0.178509 38.449222 0.45428992E+03 0.10777032E+05 9.941075 7.086105 0.086207 2.001835 0.999370 29.638083 85.038420 0.622912 0.414489 -1.067547 -0.000271 -0.011002 -0.012493 0.016650 0.034849 -0.008531 -0.028939 -0.007306 -0.135841 -0.055727 -0.008833 0.064560 12.691198 7.279363 -1.914714 -0.993091 7.506301 3.978252 23.287930 -0.000014 26 C 8.762609 1.883776 0.146565 0.674733 23.434398 0.23426055E+03 0.47675003E+04 7.599492 5.463338 -0.065232 2.053477 0.999267 21.202963 58.654005 0.629892 0.477802 -1.017699 -0.020936 0.049562 -0.012591 0.055256 0.021024 -0.066501 -0.009110 0.043359 0.169953 -0.063464 -0.037576 0.101040 9.212184 8.680889 -0.236619 2.436283 13.503580 0.715838 5.452084 0.000001 27 C 0.221828 0.526914 0.321092 -0.176578 38.147908 0.43916037E+03 0.10333582E+05 9.838265 6.964852 0.060807 1.996014 0.999422 29.402862 84.108542 0.628415 0.414221 -1.067378 0.005860 -0.017167 -0.003654 0.018504 0.019724 -0.044153 -0.019651 0.070495 0.123856 -0.061857 -0.017813 0.079670 12.293243 8.628102 -1.034358 1.860552 21.992446 1.410949 6.259183 -0.000009 28 C 3.873452 5.156817 3.296739 0.662169 22.131445 0.24576256E+03 0.50639893E+04 7.364670 5.612395 -0.120873 2.028047 0.999448 21.648662 60.341659 0.618468 0.480631 -1.015774 -0.024378 -0.001863 -0.038744 0.045813 -0.000959 -0.067157 -0.006919 0.090426 -0.064551 -0.061837 -0.032976 0.094813 8.630291 6.548539 0.661687 3.883133 8.284803 1.596448 11.057531 0.000001 29 C 4.582645 5.362988 4.603286 -0.180118 35.613373 0.43778661E+03 0.10278726E+05 9.383367 6.929298 0.141140 2.019322 0.999623 29.311479 83.371524 0.634281 0.411289 -1.070780 0.008631 -0.000594 0.011604 0.014475 -0.019320 -0.048165 -0.006779 0.050169 -0.090439 -0.059222 -0.008065 0.067287 11.364033 8.850994 2.399972 6.240692 9.298012 3.506047 15.943093 -0.000010 30 C 4.201365 1.883661 0.186098 0.673110 22.925405 0.22989940E+03 0.46507541E+04 7.443636 5.387766 0.021952 2.083642 0.999398 21.027195 57.747293 0.639454 0.473490 -1.021338 -0.032881 0.050324 0.018347 0.062851 0.001275 0.063360 -0.006571 0.018201 0.199229 -0.057828 -0.041384 0.099212 8.895335 9.537596 -0.212948 -2.317340 12.289485 0.277532 4.858924 -0.000000 31 C 4.847849 2.716425 9.467880 -0.182886 39.177803 0.45567060E+03 0.10811868E+05 9.976712 7.084543 0.071853 1.996347 0.999470 29.616852 84.828695 0.624960 0.413051 -1.069080 0.000328 -0.025463 0.001967 0.025541 0.009183 0.041625 -0.000031 0.069918 0.163118 -0.063635 -0.015292 0.078927 12.351259 9.462265 -0.523284 -1.982946 21.727903 -0.131773 5.863610 -0.000009 32 O 7.316332 7.235986 9.311673 -0.877518 44.974956 0.92796107E+03 0.25545290E+05 9.823122 9.161311 -0.285064 1.897741 0.996125 33.302334 93.389537 0.656007 0.339169 -1.156366 0.019794 0.002472 -0.021997 0.029695 0.010014 -0.045291 0.043127 -0.007716 0.120025 -0.066958 -0.009699 0.076657 10.686686 12.252682 0.967346 0.695649 10.526115 0.884180 9.281261 -0.000016 33 O 9.038214 5.732105 1.892805 -0.573132 37.084837 0.54486516E+03 0.13120700E+05 8.820681 7.187044 0.439296 2.193507 0.997328 27.541779 72.072482 0.715476 0.355503 -1.143647 0.009054 -0.007504 0.013779 0.018115 0.047897 0.025931 -0.040992 0.029507 0.072601 -0.083891 0.036903 0.046989 10.277393 6.803476 -0.520147 2.345070 6.255206 -0.731130 17.773497 -0.000015 34 O 1.012900 4.283746 3.164638 -0.580053 30.877927 0.49028566E+03 0.11519935E+05 7.737301 6.791522 0.272433 2.136174 0.997092 27.544872 71.626621 0.738906 0.352790 -1.143749 -0.021245 0.026833 0.002278 0.034301 -0.004459 -0.001291 -0.000664 0.014089 -0.182604 -0.060891 0.022109 0.038782 8.322015 8.264408 -3.199150 -1.351051 8.825915 1.906458 7.875723 0.000001 35 O 9.358682 9.050953 8.909585 -0.581741 41.486217 0.57583533E+03 0.14082838E+05 9.535999 7.417783 0.116493 2.077792 0.997040 28.194679 74.759031 0.698929 0.358328 -1.139490 0.024009 0.014128 0.012168 0.030399 0.046972 -0.056632 0.021274 0.003746 0.085675 -0.088115 0.018404 0.069711 11.366057 9.925487 4.613783 2.819516 16.317650 3.340749 7.855035 -0.000003 36 O 1.773411 7.850401 0.564081 -0.549012 34.081318 0.49150441E+03 0.11519009E+05 8.241478 6.774023 0.460687 2.219964 0.996756 26.586344 68.331216 0.746485 0.350104 -1.149590 -0.025900 0.010480 0.002599 0.028061 -0.005603 0.013380 -0.016711 0.091232 0.081364 -0.062400 0.016994 0.045406 9.272464 12.954718 -2.179944 3.427240 8.412852 -1.342537 6.449824 -0.000009 37 O 5.733593 7.931248 6.757400 -0.581138 30.995611 0.46992612E+03 0.10911194E+05 7.708664 6.601615 0.500906 2.201916 0.998769 27.486296 70.756066 0.758510 0.347778 -1.149311 -0.017865 -0.019526 -0.000164 0.026466 0.027881 -0.053991 0.047528 0.012487 -0.113017 -0.096558 0.040398 0.056161 8.401141 6.675331 1.557253 1.770181 10.441710 3.675174 8.086381 -0.000005 38 O 6.060098 5.701706 6.903964 -0.573631 31.504899 0.50214171E+03 0.11854427E+05 7.829366 6.864350 0.475676 2.211943 0.997163 27.213331 70.644018 0.737307 0.351887 -1.145908 0.004807 0.015492 -0.027606 0.032019 -0.028589 -0.005012 -0.050970 0.012009 -0.015267 -0.063308 0.009521 0.053788 8.506834 6.836653 -1.329838 2.816457 7.564774 -2.863592 11.119075 -0.000009 39 O 6.432539 10.080947 8.918263 -0.554112 36.176957 0.49723316E+03 0.11678561E+05 8.608811 6.818427 0.520518 2.237605 0.997021 26.633585 68.363891 0.743768 0.350622 -1.150003 -0.024609 -0.003637 0.029635 0.038691 -0.002504 0.004662 -0.001188 0.094836 0.080977 -0.060993 0.024649 0.036344 9.935798 14.247209 -2.108945 -3.699948 8.891714 1.584616 6.668471 -0.000007 40 O 4.681771 6.815991 0.027963 -0.565082 37.788167 0.52537212E+03 0.12507330E+05 8.824791 6.993231 0.593165 2.250266 0.997670 27.024026 69.779405 0.737036 0.349076 -1.151562 0.023035 0.008617 -0.019157 0.031174 0.055859 0.026991 -0.030281 -0.009102 0.058541 -0.081891 0.034441 0.047451 10.265181 11.959465 4.544698 -2.783293 12.530171 -1.828153 6.305908 -0.000012 41 O 2.183055 4.676624 0.330735 -0.877518 44.974955 0.92796112E+03 0.25545292E+05 9.823122 9.161311 -0.285064 1.897742 0.996125 33.302334 93.389536 0.656007 0.339169 -1.156366 -0.019794 -0.002473 0.021997 0.029695 0.010014 -0.045291 0.043127 -0.007716 0.120025 -0.066958 -0.009699 0.076657 10.686684 12.252681 0.967344 0.695649 10.526113 0.884179 9.281259 -0.000017 42 O 0.461173 6.180505 7.749603 -0.573132 37.084959 0.54486807E+03 0.13120791E+05 8.820704 7.187069 0.439283 2.193501 0.997328 27.541841 72.072758 0.715474 0.355503 -1.143646 -0.009055 0.007505 -0.013778 0.018115 0.047897 0.025931 -0.040993 0.029507 0.072599 -0.083892 0.036903 0.046989 10.277412 6.803497 -0.520148 2.345075 6.255224 -0.731133 17.773515 -0.000016 43 O 8.486487 7.628864 6.477770 -0.580053 30.877910 0.49028510E+03 0.11519919E+05 7.737297 6.791517 0.272432 2.136173 0.997092 27.544867 71.626594 0.738906 0.352790 -1.143749 0.021246 -0.026834 -0.002277 0.034302 -0.004459 -0.001290 -0.000664 0.014089 -0.182601 -0.060890 0.022109 0.038782 8.322012 8.264403 -3.199146 -1.351044 8.825909 1.906451 7.875725 0.000001 44 O 0.140705 2.861657 0.732823 -0.581741 41.486316 0.57583746E+03 0.14082906E+05 9.536015 7.417800 0.116485 2.077789 0.997040 28.194725 74.759232 0.698927 0.358329 -1.139490 -0.024009 -0.014128 -0.012168 0.030399 0.046972 -0.056633 0.021274 0.003748 0.085676 -0.088116 0.018404 0.069712 11.366071 9.925516 4.613794 2.819526 16.317648 3.340751 7.855050 -0.000003 45 O 7.725976 4.062209 9.078327 -0.549011 34.081351 0.49150471E+03 0.11519019E+05 8.241486 6.774027 0.460683 2.219963 0.996756 26.586346 68.331251 0.746485 0.350104 -1.149590 0.025900 -0.010480 -0.002599 0.028061 -0.005603 0.013380 -0.016710 0.091232 0.081363 -0.062400 0.016994 0.045406 9.272477 12.954733 -2.179940 3.427245 8.412867 -1.342535 6.449830 -0.000009 46 O 3.765794 3.981362 2.885008 -0.581138 30.995701 0.46992829E+03 0.10911259E+05 7.708681 6.601634 0.500896 2.201912 0.998769 27.486347 70.756283 0.758508 0.347778 -1.149310 0.017864 0.019527 0.000164 0.026466 0.027881 -0.053992 0.047528 0.012486 -0.113018 -0.096559 0.040398 0.056161 8.401153 6.675346 1.557251 1.770181 10.441726 3.675173 8.086389 -0.000005 47 O 3.439289 6.210904 2.738444 -0.573630 31.504880 0.50214127E+03 0.11854414E+05 7.829362 6.864346 0.475676 2.211943 0.997163 27.213321 70.643982 0.737307 0.351887 -1.145908 -0.004807 -0.015493 0.027606 0.032019 -0.028589 -0.005012 -0.050969 0.012008 -0.015268 -0.063308 0.009521 0.053787 8.506828 6.836648 -1.329835 2.816451 7.564776 -2.863587 11.119059 -0.000009 48 O 3.066848 1.831663 0.724145 -0.554113 36.177052 0.49723459E+03 0.11678604E+05 8.608829 6.818439 0.520514 2.237603 0.997021 26.633616 68.364018 0.743767 0.350623 -1.150003 0.024609 0.003637 -0.029634 0.038692 -0.002505 0.004661 -0.001188 0.094835 0.080978 -0.060993 0.024649 0.036344 9.935821 14.247241 -2.108953 -3.699957 8.891739 1.584621 6.668482 -0.000007 49 O 4.808483 2.975294 -0.027963 -0.565082 37.788173 0.52537222E+03 0.12507333E+05 8.824792 6.993232 0.593164 2.250266 0.997670 27.024026 69.779411 0.737036 0.349076 -1.151562 -0.023035 -0.008617 0.019157 0.031174 0.055859 0.026991 -0.030281 -0.009101 0.058542 -0.081891 0.034441 0.047451 10.265183 11.959471 4.544700 -2.783295 12.530168 -1.828153 6.305909 -0.000012 ****************************************************** 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 0.000000 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= 31538 The rms potential error without charges in kcal/mol is= 2.65679 The rms potential error with partial charges in kcal/mol is= 0.45192 The RRMSE value at monopole order= 0.17010 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44036 The RRMSE value at monopole order with cloud penetration is= 0.16575 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48332 The RRMSE value at dipole order= 0.18192 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46069 The RRMSE value at dipole order with cloud penetration= 0.17340 ****************************************************** 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.