234 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.690000 0.000000 0.000000 }, { 0.000000 25.290000 0.000000 }, { 0.000000 -12.645000 21.901782 }] Cd 0.000000 -1.424965 20.532264 0.878195 Cd 0.000000 5.848945 12.869706 0.878195 Cd 0.000000 -4.423980 10.401594 0.878195 Cd 0.000000 14.069965 1.369518 0.878195 Cd 0.000000 6.796055 9.032076 0.878195 Cd 0.000000 17.068980 11.500188 0.878195 H 2.574138 -2.828687 21.654292 0.096847 H 4.851350 -2.779371 21.744089 0.119284 H 4.798745 0.183353 19.266998 0.118997 H 2.528547 0.182088 19.365556 0.088604 H 2.574138 7.522510 13.524350 0.096847 H 4.851350 7.575620 13.436743 0.119284 H 4.798745 3.949034 12.109495 0.118997 H 2.528547 4.035020 12.061311 0.088604 H 2.574138 -4.693824 8.624922 0.096847 H 4.851350 -4.796248 8.622732 0.119284 H 4.798745 -4.132386 12.427071 0.118997 H 2.528547 -4.217108 12.376697 0.088604 H 2.574138 15.473687 0.247490 0.096847 H 4.851350 15.424371 0.157693 0.119284 H 4.798745 12.461647 2.634784 0.118997 H 2.528547 12.462912 2.536226 0.088604 H 2.574138 5.122489 8.377432 0.096847 H 4.851350 5.069381 8.465039 0.119284 H 4.798745 8.695966 9.792287 0.118997 H 2.528547 8.609980 9.840471 0.088604 H 2.574138 17.338824 13.276860 0.096847 H 4.851350 17.441249 13.279050 0.119284 H 4.798745 16.777386 9.474711 0.118997 H 2.528547 16.862108 9.525085 0.088604 H 9.115862 15.473687 0.247490 0.096847 H 6.838650 15.424371 0.157693 0.119284 H 6.891255 12.461647 2.634784 0.118997 H 9.161453 12.462912 2.536226 0.088604 H 9.115862 5.122489 8.377432 0.096847 H 6.838650 5.069381 8.465039 0.119284 H 6.891255 8.695966 9.792287 0.118997 H 9.161453 8.609980 9.840471 0.088604 H 9.115862 17.338824 13.276860 0.096847 H 6.838650 17.441249 13.279050 0.119284 H 6.891255 16.777386 9.474711 0.118998 H 9.161453 16.862108 9.525085 0.088604 H 9.115862 -2.828687 21.654292 0.096847 H 6.838650 -2.779371 21.744089 0.119284 H 6.891255 0.183353 19.266998 0.118997 H 9.161453 0.182088 19.365556 0.088604 H 9.115862 7.522510 13.524350 0.096847 H 6.838650 7.575620 13.436743 0.119284 H 6.891255 3.949034 12.109495 0.118997 H 9.161453 4.035020 12.061311 0.088604 H 9.115862 -4.693824 8.624922 0.096847 H 6.838650 -4.796248 8.622732 0.119284 H 6.891255 -4.132386 12.427071 0.118998 H 9.161453 -4.217108 12.376697 0.088604 H 0.000000 11.697889 3.760536 0.135539 H 0.000000 10.702728 6.995429 0.330596 H 0.000000 11.861010 6.058033 0.327348 H 0.000000 7.112813 4.277418 0.115724 H 0.000000 8.046013 2.196749 0.115554 H 0.000000 10.052775 9.890845 0.135539 H 0.000000 13.351856 9.135233 0.330595 H 0.000000 11.960906 8.600830 0.327348 H 0.000000 12.792947 13.603197 0.115724 H 0.000000 10.524434 13.835356 0.115554 H 0.000000 16.184335 8.250401 0.135540 H 0.000000 13.880416 5.771120 0.330596 H 0.000000 14.113085 7.242919 0.327348 H 0.000000 18.029241 4.021167 0.115723 H 0.000000 19.364553 5.869678 0.115553 H 0.000000 0.947110 18.141246 0.135539 H 0.000000 1.942272 14.906353 0.330596 H 0.000000 0.783990 15.843749 0.327348 H 0.000000 5.532187 17.624364 0.115724 H 0.000000 4.598987 19.705033 0.115554 H 0.000000 2.592225 12.010937 0.135539 H 0.000000 -0.706855 12.766549 0.330595 H 0.000000 0.684095 13.300952 0.327348 H 0.000000 -0.147946 8.298585 0.115724 H 0.000000 2.120567 8.066426 0.115554 H 0.000000 -3.539335 13.651381 0.135540 H 0.000000 -1.235417 16.130662 0.330596 H 0.000000 -1.468084 14.658863 0.327348 H 0.000000 -5.384241 17.880615 0.115723 H 0.000000 -6.719553 16.032104 0.115553 C 3.020696 -2.167353 21.179023 0.099516 C 4.403623 -2.164824 21.205305 -0.192236 C 5.106192 -1.296112 20.475976 0.121556 C 4.375567 -0.450162 19.799211 -0.196242 C 2.989133 -0.462807 19.851775 0.115006 C 3.020696 6.780249 13.189253 0.099516 C 4.403623 6.801745 13.173922 -0.192236 C 5.106192 5.735772 12.786260 0.121556 C 4.375567 4.726701 12.392028 -0.196242 C 2.989133 4.778546 12.376697 0.115006 C 3.020696 -4.612896 9.435288 0.099516 C 4.403623 -4.636921 9.424337 -0.192236 C 5.106192 -4.439659 10.541328 0.121556 C 4.375567 -4.276539 11.612325 -0.196242 C 2.989133 -4.315739 11.575092 0.115006 C 3.020696 14.812353 0.722759 0.099516 C 4.403623 14.809824 0.696477 -0.192236 C 5.106192 13.941113 1.425806 0.121556 C 4.375567 13.095162 2.102571 -0.196242 C 2.989133 13.107807 2.050007 0.115006 C 3.020696 5.864751 8.712529 0.099516 C 4.403623 5.843255 8.727860 -0.192236 C 5.106192 6.909228 9.115522 0.121556 C 4.375567 7.918299 9.509754 -0.196242 C 2.989133 7.866455 9.525085 0.115006 C 3.020696 17.257896 12.466494 0.099516 C 4.403623 17.281921 12.477445 -0.192236 C 5.106192 17.084659 11.360454 0.121556 C 4.375567 16.921539 10.289457 -0.196242 C 2.989133 16.960739 10.326690 0.115006 C 8.669304 14.812353 0.722759 0.099516 C 7.286377 14.809824 0.696477 -0.192236 C 6.583808 13.941113 1.425806 0.121556 C 7.314433 13.095162 2.102571 -0.196242 C 8.700867 13.107807 2.050007 0.115006 C 8.669304 5.864751 8.712529 0.099516 C 7.286377 5.843255 8.727860 -0.192236 C 6.583808 6.909228 9.115522 0.121556 C 7.314433 7.918299 9.509754 -0.196242 C 8.700867 7.866455 9.525085 0.115006 C 8.669304 17.257896 12.466494 0.099516 C 7.286377 17.281921 12.477445 -0.192236 C 6.583808 17.084659 11.360454 0.121556 C 7.314433 16.921539 10.289457 -0.196242 C 8.700867 16.960739 10.326690 0.115006 C 8.669304 -2.167353 21.179023 0.099516 C 7.286377 -2.164824 21.205305 -0.192236 C 6.583808 -1.296112 20.475976 0.121556 C 7.314433 -0.450162 19.799211 -0.196242 C 8.700867 -0.462807 19.851775 0.115006 C 8.669304 6.780249 13.189253 0.099516 C 7.286377 6.801745 13.173922 -0.192236 C 6.583808 5.735772 12.786260 0.121556 C 7.314433 4.726701 12.392028 -0.196242 C 8.700867 4.778546 12.376697 0.115006 C 8.669304 -4.612896 9.435288 0.099516 C 7.286377 -4.636921 9.424337 -0.192236 C 6.583808 -4.439659 10.541328 0.121556 C 7.314433 -4.276539 11.612325 -0.196242 C 8.700867 -4.315739 11.575092 0.115006 C 0.000000 10.547194 1.421426 0.572870 C 0.000000 9.960466 2.792477 0.000051 C 0.000000 10.773540 3.863474 -0.279358 C 0.000000 10.176696 5.160060 0.348536 C 0.000000 8.816094 5.344035 -0.170918 C 0.000000 8.039691 4.196381 -0.086635 C 0.000000 8.596071 2.947980 -0.183340 C 0.000000 8.161083 6.671283 0.586070 C 0.000000 8.602393 12.056931 0.572870 C 0.000000 10.083123 11.879527 0.000051 C 0.000000 10.604097 10.639886 -0.279358 C 0.000000 12.025395 10.508475 0.348536 C 0.000000 12.865023 11.594803 -0.170918 C 0.000000 12.259327 12.841015 -0.086635 C 0.000000 10.899990 12.983376 -0.183340 C 0.000000 14.341959 11.498436 0.586070 C 0.000000 18.785412 8.423425 0.572870 C 0.000000 17.891410 7.229778 0.000051 C 0.000000 16.557363 7.398422 -0.279358 C 0.000000 15.732909 6.233247 0.348536 C 0.000000 16.253883 4.962944 -0.170918 C 0.000000 17.635982 4.864386 -0.086635 C 0.000000 18.438939 5.970426 -0.183339 C 0.000000 15.431958 3.732064 0.586070 C 0.000000 2.097805 20.480356 0.572870 C 0.000000 2.684534 19.109305 0.000051 C 0.000000 1.871460 18.038308 -0.279358 C 0.000000 2.468304 16.741722 0.348536 C 0.000000 3.828906 16.557747 -0.170918 C 0.000000 4.605309 17.705401 -0.086635 C 0.000000 4.048929 18.953802 -0.183340 C 0.000000 4.483917 15.230499 0.586070 C 0.000000 4.042607 9.844851 0.572870 C 0.000000 2.561877 10.022255 0.000051 C 0.000000 2.040903 11.261896 -0.279358 C 0.000000 0.619605 11.393307 0.348536 C 0.000000 -0.220023 10.306979 -0.170918 C 0.000000 0.385672 9.060767 -0.086635 C 0.000000 1.745010 8.918406 -0.183340 C 0.000000 -1.696959 10.403346 0.586070 C 0.000000 -6.140412 13.478357 0.572870 C 0.000000 -5.246411 14.672004 0.000051 C 0.000000 -3.912363 14.503360 -0.279358 C 0.000000 -3.087909 15.668535 0.348536 C 0.000000 -3.608883 16.938838 -0.170918 C 0.000000 -4.990981 17.037396 -0.086635 C 0.000000 -5.793939 15.931356 -0.183340 C 0.000000 -2.786958 18.169718 0.586070 N 2.308775 -1.302435 20.521970 -0.185286 N 2.308775 5.778765 12.768739 -0.185286 N 2.308775 -4.476330 10.512855 -0.185286 N 2.308775 13.947435 1.379812 -0.185286 N 2.308775 6.866235 9.133043 -0.185286 N 2.308775 17.121330 11.388927 -0.185286 N 9.381225 13.947435 1.379812 -0.185286 N 9.381225 6.866235 9.133043 -0.185286 N 9.381225 17.121330 11.388927 -0.185286 N 9.381225 -1.302435 20.521970 -0.185286 N 9.381225 5.778765 12.768739 -0.185286 N 9.381225 -4.476330 10.512855 -0.185286 N 0.000000 11.011266 6.193824 -0.715876 N 0.000000 12.503376 9.268834 -0.715875 N 0.000000 14.420358 6.439124 -0.715876 N 0.000000 1.633734 15.707958 -0.715876 N 0.000000 0.141624 12.632948 -0.715875 N 0.000000 -1.775358 15.462658 -0.715876 O 0.000000 9.807462 0.420514 -0.537253 O 0.000000 11.814223 1.307536 -0.628661 O 0.000000 6.918080 6.747939 -0.571381 O 0.000000 8.870468 7.715998 -0.609155 O 0.000000 8.105445 13.198014 -0.537253 O 0.000000 7.870248 11.016596 -0.628661 O 0.000000 15.029847 12.536580 -0.571381 O 0.000000 14.892016 10.361733 -0.609156 O 0.000000 20.022093 8.283254 -0.537253 O 0.000000 18.250529 9.577649 -0.628661 O 0.000000 15.987073 2.617263 -0.571381 O 0.000000 14.172516 3.824051 -0.609155 O 0.000000 2.837538 21.481268 -0.537253 O 0.000000 0.830777 20.594246 -0.628661 O 0.000000 5.726921 15.153843 -0.571381 O 0.000000 3.774532 14.185784 -0.609155 O 0.000000 4.539555 8.703768 -0.537253 O 0.000000 4.774752 10.885186 -0.628661 O 0.000000 -2.384847 9.365202 -0.571381 O 0.000000 -2.247017 11.540049 -0.609156 O 0.000000 -7.377093 13.618528 -0.537253 O 0.000000 -5.605528 12.324133 -0.628661 O 0.000000 -3.342074 19.284519 -0.571381 O 0.000000 -1.527516 18.077731 -0.609155 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 Cd 0.000000 -1.424965 20.532264 0.878195 201.399868 0.44462100E+04 0.17007572E+06 27.192979 21.644248 0.958453 2.000704 0.998065 79.273754 213.499865 0.405254 0.395118 -1.185119 -0.000000 0.020224 0.008008 0.021752 -0.000000 -0.000000 -0.020533 -0.298643 0.129995 -0.170987 0.038598 0.132390 38.864556 45.472102 0.000000 -0.000000 23.170143 8.770414 47.951425 0.000001 2 Cd 0.000000 5.848945 12.869706 0.878195 201.399877 0.44462087E+04 0.17007567E+06 27.192982 21.644248 0.958453 2.000704 0.998065 79.273755 213.499885 0.405254 0.395118 -1.185119 0.000000 -0.003177 -0.021519 0.021752 -0.000000 0.000000 0.046780 -0.253182 0.266379 -0.170987 0.038598 0.132390 38.864570 45.472120 0.000000 -0.000000 34.160724 -15.115834 36.960867 0.000001 3 Cd 0.000000 -4.423980 10.401594 0.878195 201.399954 0.44462125E+04 0.17007584E+06 27.192983 21.644253 0.958453 2.000704 0.998065 79.273761 213.499893 0.405254 0.395118 -1.185119 0.000000 -0.017048 0.013510 0.021752 -0.000000 0.000000 -0.026247 -0.217618 0.373070 -0.170987 0.038597 0.132390 38.864551 45.472109 -0.000000 -0.000000 49.351445 6.345465 21.770098 0.000001 4 Cd 0.000000 14.069965 1.369518 0.878195 201.399867 0.44462101E+04 0.17007573E+06 27.192979 21.644248 0.958453 2.000704 0.998065 79.273755 213.499868 0.405254 0.395118 -1.185119 -0.000000 -0.020224 -0.008008 0.021752 0.000000 0.000000 -0.020533 -0.298643 0.129995 -0.170987 0.038598 0.132390 38.864556 45.472100 0.000000 -0.000000 23.170141 8.770417 47.951426 0.000001 5 Cd 0.000000 6.796055 9.032076 0.878195 201.399868 0.44462086E+04 0.17007566E+06 27.192982 21.644248 0.958453 2.000704 0.998065 79.273755 213.499888 0.405254 0.395118 -1.185119 -0.000000 0.003177 0.021519 0.021752 -0.000000 0.000000 0.046780 -0.253182 0.266379 -0.170987 0.038598 0.132390 38.864570 45.472119 -0.000000 0.000000 34.160726 -15.115836 36.960866 0.000001 6 Cd 0.000000 17.068980 11.500188 0.878195 201.399947 0.44462126E+04 0.17007584E+06 27.192983 21.644254 0.958453 2.000704 0.998065 79.273761 213.499894 0.405254 0.395118 -1.185119 -0.000000 0.017048 -0.013510 0.021752 -0.000000 0.000000 -0.026247 -0.217618 0.373070 -0.170987 0.038597 0.132390 38.864550 45.472115 -0.000000 -0.000000 49.351442 6.345461 21.770094 0.000001 7 H 2.574138 -2.828687 21.654292 0.096847 1.237084 0.89010663E+01 0.88561990E+02 1.823700 1.683931 -0.844667 2.473665 0.999332 3.361544 9.071512 0.515303 1.194642 -0.730876 -0.021888 -0.037329 0.020798 0.048012 0.001388 0.003067 -0.014870 -0.008818 -0.015714 -0.015968 -0.001028 0.016996 1.901394 2.074808 0.435784 -0.394675 1.832856 -0.367752 1.796518 0.000000 8 H 4.851350 -2.779371 21.744089 0.119284 1.052601 0.75853774E+01 0.71832418E+02 1.566767 1.501332 -0.830965 2.482855 0.999516 3.132437 7.996746 0.580437 1.114314 -0.750754 0.015744 -0.023565 0.019997 0.034686 -0.000077 0.001231 -0.015700 0.001348 -0.012649 -0.017383 0.002761 0.014622 1.578163 1.771616 -0.201842 0.185231 1.493506 -0.240582 1.469367 0.000001 9 H 4.798745 0.183353 19.266998 0.118997 1.050612 0.76821302E+01 0.73036569E+02 1.569257 1.515569 -0.833199 2.481953 0.999504 3.146833 8.069946 0.574574 1.121247 -0.749005 0.014536 0.020637 -0.019864 0.032121 -0.000138 -0.000944 -0.015418 0.001895 -0.013070 -0.017265 0.003136 0.014129 1.570898 1.732010 0.183595 -0.164640 1.458204 -0.253458 1.522479 -0.000001 10 H 2.528547 0.182088 19.365556 0.088604 1.210552 0.86210789E+01 0.85782415E+02 1.842726 1.688359 -0.971286 2.411292 0.997633 3.537023 9.800127 0.496444 1.239936 -0.718294 -0.023915 0.030876 -0.024721 0.046221 -0.001052 0.000032 -0.015998 0.001346 -0.013646 -0.017784 0.002910 0.014875 1.945974 2.160816 -0.510804 0.459216 1.849688 -0.398246 1.827417 -0.000000 11 H 2.574138 7.522510 13.524350 0.096847 1.237092 0.89011235E+01 0.88562610E+02 1.823696 1.683927 -0.844666 2.473665 0.999332 3.361567 9.071546 0.515309 1.194629 -0.730879 -0.021888 0.036676 0.021929 0.048012 0.001962 -0.002736 0.012746 -0.012496 -0.026749 -0.015968 -0.001028 0.016996 1.901390 2.074803 -0.559690 -0.180062 2.124081 0.199611 1.505285 0.000000 12 H 4.851350 7.575620 13.436743 0.119284 1.052601 0.75853833E+01 0.71832477E+02 1.566766 1.501332 -0.830963 2.482856 0.999516 3.132440 7.996750 0.580438 1.114312 -0.750754 0.015744 0.029101 0.010409 0.034686 0.001105 -0.000549 0.010296 -0.008010 -0.040725 -0.017383 0.002761 0.014622 1.578162 1.771614 0.261335 0.082184 1.683752 0.130743 1.279120 0.000001 13 H 4.798745 3.949034 12.109495 0.118997 1.050615 0.76821496E+01 0.73036710E+02 1.569249 1.515562 -0.833199 2.481954 0.999504 3.146850 8.069955 0.574582 1.121232 -0.749008 0.014536 -0.027521 -0.007940 0.032121 -0.000749 0.000591 0.010129 -0.007267 -0.040556 -0.017265 0.003136 0.014129 1.570889 1.732000 -0.234378 -0.076677 1.725903 0.098896 1.254766 -0.000001 14 H 2.528547 4.035020 12.061311 0.088604 1.210555 0.86211084E+01 0.85782766E+02 1.842727 1.688360 -0.971286 2.411292 0.997633 3.537030 9.800144 0.496445 1.239934 -0.718294 -0.023915 -0.036847 -0.014379 0.046221 0.000554 0.000895 0.010662 -0.007895 -0.041371 -0.017784 0.002910 0.014874 1.945975 2.160817 0.653096 0.212761 2.177878 0.208767 1.499231 -0.000000 15 H 2.574138 -4.693824 8.624922 0.096847 1.237084 0.89010521E+01 0.88561659E+02 1.823682 1.683916 -0.844667 2.473665 0.999332 3.361556 9.071483 0.515313 1.194623 -0.730881 -0.021888 0.000653 -0.042727 0.048012 -0.003350 -0.000332 0.002124 0.013259 0.050517 -0.015968 -0.001028 0.016996 1.901375 2.074785 0.123905 0.574730 1.487107 0.168139 2.142233 0.000000 16 H 4.851350 -4.796248 8.622732 0.119284 1.052596 0.75853340E+01 0.71831855E+02 1.566757 1.501323 -0.830965 2.482855 0.999516 3.132434 7.996712 0.580442 1.114307 -0.750755 0.015744 -0.005536 -0.030407 0.034686 -0.001028 -0.000682 0.005403 0.019182 0.040853 -0.017383 0.002761 0.014622 1.578153 1.771603 -0.059493 -0.267413 1.267044 0.109838 1.695811 0.000001 17 H 4.798745 -4.132386 12.427071 0.118997 1.050611 0.76821011E+01 0.73036098E+02 1.569241 1.515554 -0.833200 2.481953 0.999504 3.146842 8.069913 0.574585 1.121228 -0.749009 0.014536 0.006884 0.027804 0.032121 0.000887 0.000353 0.005289 0.019438 0.039560 -0.017265 0.003136 0.014129 1.570881 1.731989 0.050784 0.241314 1.286897 0.154559 1.693756 -0.000001 18 H 2.528547 -4.217108 12.376697 0.088604 1.210555 0.86210982E+01 0.85782606E+02 1.842723 1.688357 -0.971288 2.411291 0.997633 3.537027 9.800120 0.496446 1.239930 -0.718295 -0.023915 0.005971 0.039100 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0.85782431E+02 1.842726 1.688359 -0.971286 2.411292 0.997633 3.537023 9.800128 0.496444 1.239936 -0.718294 0.023915 0.030876 -0.024721 0.046221 0.001052 -0.000032 -0.015998 0.001346 -0.013646 -0.017784 0.002910 0.014875 1.945974 2.160816 0.510804 -0.459217 1.849689 -0.398246 1.827418 -0.000000 47 H 9.115862 7.522510 13.524350 0.096847 1.237092 0.89011218E+01 0.88562587E+02 1.823695 1.683927 -0.844666 2.473665 0.999332 3.361567 9.071545 0.515309 1.194629 -0.730879 0.021888 0.036676 0.021929 0.048012 -0.001962 0.002736 0.012746 -0.012496 -0.026749 -0.015968 -0.001028 0.016996 1.901389 2.074803 0.559689 0.180062 2.124080 0.199611 1.505285 0.000000 48 H 6.838650 7.575620 13.436743 0.119284 1.052601 0.75853851E+01 0.71832500E+02 1.566767 1.501332 -0.830963 2.482856 0.999516 3.132440 7.996751 0.580438 1.114313 -0.750754 -0.015744 0.029101 0.010409 0.034686 -0.001105 0.000549 0.010296 -0.008010 -0.040725 -0.017383 0.002761 0.014622 1.578162 1.771614 -0.261335 -0.082184 1.683752 0.130743 1.279120 0.000001 49 H 6.891255 3.949034 12.109495 0.118997 1.050615 0.76821448E+01 0.73036645E+02 1.569248 1.515560 -0.833198 2.481954 0.999504 3.146850 8.069951 0.574583 1.121231 -0.749009 -0.014536 -0.027521 -0.007940 0.032121 0.000749 -0.000591 0.010129 -0.007267 -0.040556 -0.017265 0.003136 0.014129 1.570888 1.731998 0.234378 0.076677 1.725901 0.098896 1.254765 -0.000001 50 H 9.161453 4.035020 12.061311 0.088604 1.210555 0.86211082E+01 0.85782766E+02 1.842727 1.688360 -0.971286 2.411292 0.997633 3.537030 9.800145 0.496444 1.239934 -0.718294 0.023915 -0.036847 -0.014379 0.046221 -0.000553 -0.000895 0.010662 -0.007895 -0.041371 -0.017784 0.002910 0.014874 1.945976 2.160817 -0.653096 -0.212761 2.177878 0.208767 1.499231 -0.000000 51 H 9.115862 -4.693824 8.624922 0.096847 1.237084 0.89010481E+01 0.88561609E+02 1.823682 1.683916 -0.844667 2.473665 0.999332 3.361555 9.071480 0.515313 1.194623 -0.730881 0.021888 0.000653 -0.042727 0.048012 0.003350 0.000332 0.002124 0.013259 0.050517 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0.000000 0.000000 2.532516 0.129733 1.690709 0.000000 85 C 3.020696 -2.167353 21.179023 0.099516 24.972263 0.30276807E+03 0.65194140E+04 7.517942 5.847345 0.254735 2.108321 0.999802 25.246640 70.053390 0.671690 0.423486 -1.056982 -0.007221 0.029611 -0.039614 0.049982 0.012507 -0.008167 0.012839 -0.052608 0.074230 -0.043261 0.009992 0.033268 9.001778 14.795370 0.411233 -0.199579 6.133165 -1.772543 6.076799 0.000000 86 C 4.403623 -2.164824 21.205305 -0.192236 31.847855 0.40907826E+03 0.94567297E+04 8.722061 6.727095 0.232587 2.049199 0.999800 29.004941 82.245447 0.638692 0.414839 -1.066953 -0.009482 -0.000884 -0.008836 0.012991 -0.018762 0.016995 -0.010556 -0.027199 0.007791 -0.028670 -0.003714 0.032384 10.676751 19.075003 1.046840 -0.799826 6.485480 -1.625449 6.469769 0.000001 87 C 5.106192 -1.296112 20.475976 0.121556 33.060312 0.34574934E+03 0.76598121E+04 9.164801 6.271883 -0.053887 2.013145 0.999535 25.104005 69.572337 0.648013 0.426644 -1.060023 0.003729 -0.008698 -0.005370 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37.086462 0.57959066E+03 0.14169918E+05 8.844040 7.432915 0.486599 2.198672 0.995963 28.208948 74.306765 0.700861 0.357461 -1.142420 -0.000000 -0.017067 0.029052 0.033695 -0.000000 0.000000 -0.041962 -0.002607 0.077441 -0.038838 -0.014210 0.053049 10.334303 5.940285 0.000000 -0.000000 15.059199 -2.263022 10.003424 -0.000000 219 O 0.000000 20.022093 8.283254 -0.537253 34.253847 0.48745269E+03 0.11455083E+05 8.459160 6.836967 0.407688 2.191454 0.995902 27.181744 71.057632 0.724794 0.359605 -1.136473 0.000000 -0.011096 0.015140 0.018771 -0.000000 -0.000000 0.020834 -0.028466 -0.212786 -0.074426 0.021231 0.053194 10.857146 6.815740 0.000000 0.000000 17.275187 4.369449 8.480512 0.000000 220 O 0.000000 18.250529 9.577649 -0.628661 46.175142 0.74439908E+03 0.19450237E+05 10.301234 8.552513 -0.057533 2.004306 0.993920 29.912640 82.507293 0.636171 0.368479 -1.129347 0.000000 -0.001634 -0.034907 0.034945 -0.000000 -0.000000 -0.053667 0.058334 0.073492 -0.071437 0.016919 0.054519 11.746019 8.384618 0.000000 -0.000000 10.587725 -0.706657 16.265715 0.000000 221 O 0.000000 15.987073 2.617263 -0.571381 33.203006 0.48335786E+03 0.11328517E+05 8.227216 6.751778 0.450718 2.184765 0.998103 27.731265 72.263701 0.738930 0.353670 -1.141856 0.000000 -0.016240 0.010888 0.019552 0.000000 0.000000 -0.014596 0.069881 0.184648 -0.067368 0.004166 0.063202 10.439544 5.870650 -0.000000 -0.000000 7.050970 1.996682 18.397012 0.000000 222 O 0.000000 14.172516 3.824051 -0.609155 37.086389 0.57958939E+03 0.14169878E+05 8.844025 7.432905 0.486601 2.198673 0.995963 28.208933 74.306686 0.700862 0.357460 -1.142420 -0.000000 0.033694 0.000254 0.033695 0.000000 -0.000000 0.004779 -0.067010 -0.115768 -0.038838 -0.014210 0.053049 10.334277 5.940275 0.000000 -0.000000 13.227190 3.320706 11.835367 0.000000 223 O 0.000000 2.837538 21.481268 -0.537253 34.253766 0.48745125E+03 0.11455039E+05 8.459143 6.836952 0.407685 2.191453 0.995902 27.181725 71.057513 0.724796 0.359604 -1.136474 -0.000000 -0.018660 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7.432917 0.486602 2.198673 0.995963 28.208947 74.306771 0.700861 0.357461 -1.142419 0.000000 0.016626 0.029307 0.033694 0.000000 -0.000000 0.037183 0.005671 0.102274 -0.038839 -0.014210 0.053049 10.334302 5.940285 -0.000000 0.000000 9.307531 -1.057698 15.755088 -0.000000 227 O 0.000000 4.539555 8.703768 -0.537253 34.253913 0.48745365E+03 0.11455112E+05 8.459174 6.836975 0.407683 2.191452 0.995902 27.181760 71.057700 0.724793 0.359605 -1.136473 0.000000 0.007564 0.017180 0.018772 -0.000000 0.000000 -0.062650 0.043961 0.004492 -0.074426 0.021232 0.053194 10.857168 6.815755 0.000000 -0.000000 14.463248 -5.992954 11.292502 0.000000 228 O 0.000000 4.774752 10.885186 -0.628661 46.175125 0.74439877E+03 0.19450227E+05 10.301230 8.552511 -0.057534 2.004306 0.993920 29.912633 82.507267 0.636171 0.368479 -1.129347 0.000000 -0.031048 -0.016038 0.034945 -0.000000 0.000000 0.055374 0.055376 0.064617 -0.071437 0.016918 0.054519 11.746011 8.384618 -0.000000 -0.000000 14.234200 2.811955 12.619213 -0.000000 229 O 0.000000 -2.384847 9.365202 -0.571381 33.202264 0.48334510E+03 0.11328134E+05 8.227058 6.751658 0.450733 2.184770 0.998103 27.731128 72.262895 0.738942 0.353667 -1.141860 -0.000000 0.001309 0.019507 0.019551 -0.000000 0.000000 0.062405 -0.012926 -0.063764 -0.067365 0.004164 0.063201 10.439316 5.870546 -0.000000 -0.000000 17.289223 3.914582 8.158178 0.000000 230 O 0.000000 -2.247017 11.540049 -0.609156 37.086473 0.57959089E+03 0.14169925E+05 8.844042 7.432917 0.486599 2.198672 0.995963 28.208948 74.306768 0.700861 0.357461 -1.142419 -0.000000 0.017067 -0.029052 0.033695 0.000000 -0.000000 -0.041962 -0.002607 0.077441 -0.038838 -0.014210 0.053049 10.334306 5.940287 -0.000000 -0.000000 15.059207 -2.263026 10.003423 -0.000000 231 O 0.000000 -7.377093 13.618528 -0.537253 34.253851 0.48745268E+03 0.11455083E+05 8.459161 6.836967 0.407688 2.191454 0.995902 27.181745 71.057633 0.724794 0.359605 -1.136473 0.000000 0.011096 -0.015140 0.018771 -0.000000 0.000000 0.020834 -0.028466 -0.212786 -0.074426 0.021231 0.053194 10.857148 6.815740 0.000000 0.000000 17.275191 4.369452 8.480513 -0.000000 232 O 0.000000 -5.605528 12.324133 -0.628661 46.175162 0.74439934E+03 0.19450245E+05 10.301237 8.552514 -0.057533 2.004306 0.993920 29.912640 82.507293 0.636171 0.368479 -1.129347 -0.000000 0.001634 0.034907 0.034945 -0.000000 0.000000 -0.053667 0.058334 0.073492 -0.071437 0.016919 0.054519 11.746023 8.384620 0.000000 -0.000000 10.587727 -0.706663 16.265720 0.000000 233 O 0.000000 -3.342074 19.284519 -0.571381 33.203004 0.48335800E+03 0.11328521E+05 8.227216 6.751779 0.450718 2.184765 0.998103 27.731264 72.263697 0.738930 0.353670 -1.141856 -0.000000 0.016240 -0.010888 0.019552 0.000000 0.000000 -0.014596 0.069881 0.184648 -0.067368 0.004166 0.063202 10.439542 5.870650 0.000000 -0.000000 7.050971 1.996679 18.397006 0.000000 234 O 0.000000 -1.527516 18.077731 -0.609155 37.086398 0.57958941E+03 0.14169879E+05 8.844027 7.432905 0.486601 2.198673 0.995963 28.208933 74.306687 0.700862 0.357460 -1.142420 0.000000 -0.033694 -0.000254 0.033695 0.000000 -0.000000 0.004779 -0.067010 -0.115768 -0.038838 -0.014210 0.053049 10.334280 5.940276 -0.000000 -0.000000 13.227196 3.320709 11.835369 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000035 The total net atomic charge of the unit cell is -0.000013 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= 904490 The rms potential error without charges in kcal/mol is= 5.74371 The rms potential error with partial charges in kcal/mol is= 0.64386 The RRMSE value at monopole order= 0.11210 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64921 The RRMSE value at monopole order with cloud penetration is= 0.11303 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42035 The RRMSE value at dipole order= 0.07318 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42201 The RRMSE value at dipole order with cloud penetration= 0.07347 ****************************************************** 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.