476 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 22.734500 0.000000 0.000000 }, { 11.367250 19.688655 0.000000 }, { 11.367276 6.562900 21.435991 }] Zn 12.787721 5.374489 15.801326 0.954048 Zn 9.627853 5.926953 15.801326 0.955157 Zn 11.686234 8.387247 15.801326 0.955072 Zn 24.473923 12.489830 5.083331 0.955072 Zn 22.415541 14.950124 5.083331 0.954048 Zn 21.314055 11.937366 5.083331 0.955157 Zn 11.367272 6.562898 18.315125 0.939244 Zn 22.734509 13.125775 7.597130 0.939244 Zn 20.995103 13.761725 16.352660 0.955072 Zn 23.053485 11.301431 16.352660 0.954048 Zn 24.154971 14.314189 16.352660 0.955157 Zn 32.681305 20.877066 5.634665 0.954048 Zn 35.841173 20.324602 5.634665 0.955157 Zn 33.782792 17.864308 5.634665 0.955072 Zn 22.734517 13.125780 13.838861 0.939244 Zn 34.101754 19.688657 3.120866 0.939244 H 26.991557 22.874948 18.214162 0.130822 H 24.472578 23.855446 21.172328 0.130167 H 29.204763 21.002559 20.188416 0.159345 H 29.646948 22.374858 19.571060 0.165725 H 28.833052 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9.538505 11.256896 -0.197927 C 23.559778 5.466892 12.567493 -0.524365 C 24.132682 8.861214 8.853064 -0.518930 C 23.276726 2.964460 6.833794 0.578027 C 23.419955 4.086714 7.849217 -0.018102 C 22.321879 4.748253 8.332813 -0.194237 C 22.440099 5.756313 9.242771 0.155272 C 23.674583 6.094958 9.732154 -0.039261 C 24.819265 5.411761 9.296146 0.137711 C 24.705591 4.395826 8.334099 -0.208386 C 21.189703 6.492669 9.709003 -0.527702 C 26.232215 5.811441 9.757877 -0.521986 C 24.744246 15.165524 13.569411 0.602855 C 25.604746 15.884159 12.592573 -0.017128 C 26.783530 16.476788 13.033083 -0.207243 C 27.647440 17.032008 12.090971 0.147660 C 27.342796 17.020193 10.756580 -0.051244 C 26.124226 16.468911 10.311569 0.153964 C 25.275094 15.899909 11.256896 -0.198099 C 28.954674 17.669920 12.567493 -0.524340 C 25.728644 16.468910 8.853064 -0.519811 C 31.263356 18.676007 6.833794 0.577015 C 30.219844 18.238919 7.849217 -0.016003 C 30.195973 16.957188 8.332813 -0.198097 C 29.263860 16.555540 9.242771 0.156233 C 28.353343 17.455312 9.732154 -0.039315 C 28.372667 18.788234 9.296146 0.139424 C 29.309328 19.197757 8.334099 -0.208976 C 29.251356 15.104487 9.709003 -0.524130 C 27.320060 19.812044 9.757877 -0.520469 C 20.724774 2.039747 2.851416 0.601077 C 19.864272 2.758382 1.874577 -0.016008 C 18.685488 3.351011 2.315087 -0.209721 C 17.821576 3.906230 1.372975 0.148223 C 18.126217 3.894416 0.038585 -0.048642 C 30.712062 9.906033 21.029565 0.152978 C 20.193920 2.774132 0.538901 -0.197927 C 16.514343 4.544143 1.849497 -0.524365 C 31.107640 9.906032 19.571060 -0.518930 C 25.572924 12.113129 17.551789 0.578027 C 26.616438 11.676042 18.567212 -0.018102 C 26.640310 10.394311 19.050808 -0.194238 C 27.572426 9.992663 19.960766 0.155272 C 28.482943 10.892435 20.450150 -0.039261 C 28.463618 12.225356 20.014142 0.137711 C 27.526956 12.634880 19.052094 -0.208386 C 27.584930 8.541609 20.426999 -0.527702 C 29.516226 13.249167 20.475873 -0.521986 C 14.138589 20.409262 2.851416 0.602855 C 3.823945 1.106504 1.874577 -0.017128 C 4.926569 1.831047 2.315087 -0.207243 C 5.839358 2.301605 1.372975 0.147660 C 5.676805 2.043682 0.038585 -0.051244 C 15.957371 7.826911 21.029565 0.153964 C 3.672759 0.813142 0.538901 -0.198099 C 7.045424 3.114747 1.849497 -0.524340 C 15.759579 7.484328 19.571060 -0.519811 C 20.438337 11.173980 17.551789 0.577015 C 19.538052 10.488816 18.567212 -0.016004 C 18.416105 11.109009 19.050808 -0.198097 C 17.602211 10.502599 19.960766 0.156233 C 17.926178 9.264183 20.450150 -0.039315 C 19.090184 8.614457 20.014142 0.139424 C 19.913172 9.220867 19.052094 -0.208976 C 16.339310 11.217297 20.426999 -0.524130 C 19.450526 7.190967 20.475873 -0.520469 C 33.340148 16.928308 2.851416 0.599732 C 10.413540 15.823773 1.874577 -0.016913 C 10.489701 14.506603 2.315087 -0.208029 C 10.440821 13.480823 1.372975 0.147364 C 10.298729 13.750557 0.038585 -0.048384 C 21.534144 21.644409 21.029565 0.151995 C 10.235073 16.101382 0.538901 -0.195834 C 10.541990 12.029769 1.849497 -0.526045 C 21.336352 21.986991 19.571060 -0.520516 C 22.192303 16.090237 17.551789 0.579070 C 22.049077 17.212491 18.567212 -0.018143 C 23.147154 17.874031 19.050808 -0.195613 C 23.028936 18.882090 19.960766 0.155312 C 21.794453 19.220736 20.450150 -0.040014 C 20.649771 18.537539 20.014142 0.138952 C 20.763442 17.521604 19.052094 -0.209450 C 24.279334 19.618446 20.426999 -0.524265 C 19.236822 18.937219 20.475873 -0.530671 O 25.089474 24.275402 17.373013 -0.553854 O 23.697329 24.759547 19.064956 -0.555161 O 19.917700 12.880321 4.160083 -0.519868 O 20.750920 15.075606 4.201240 -0.540984 O 31.212898 5.511523 17.373013 -0.555114 O 32.328255 6.475087 19.064956 -0.555356 O 23.930340 15.687923 4.160083 -0.518910 O 25.414903 13.868692 4.201240 -0.541119 O 11.901191 9.590422 17.373013 -0.553518 O 12.177985 8.142716 19.064956 -0.554193 O 24.355475 10.809075 4.160083 -0.520261 O 22.037693 10.433021 4.201240 -0.541597 O 25.623381 12.074400 6.655018 -0.553518 O 24.508028 13.037964 8.346961 -0.554193 O 32.905933 9.125046 14.878078 -0.520261 O 31.421371 7.305814 14.919235 -0.541597 O 22.200588 16.153299 6.655018 -0.553854 O 21.923798 14.705594 8.346961 -0.555161 O 21.113548 23.934852 14.878078 -0.519868 O 23.431331 23.558799 14.919235 -0.540984 O 20.379555 11.149624 6.655018 -0.555114 O 21.771704 11.633770 8.346961 -0.555356 O 14.184073 6.317444 14.878078 -0.518910 O 13.350853 8.512729 14.919235 -0.541119 O 11.367270 6.562896 16.393603 -1.033028 O 22.734507 13.125774 5.675607 -1.033028 O 19.845645 14.177155 14.780973 -0.553518 O 20.960998 13.213591 13.089030 -0.554193 O 12.563093 17.126509 6.557913 -0.520261 O 14.047655 18.945741 6.516756 -0.541597 O 23.268438 10.098256 14.780973 -0.553854 O 23.545228 11.545961 13.089030 -0.555161 O 24.355478 2.316703 6.557913 -0.519868 O 22.037695 2.692756 6.516756 -0.540984 O 25.089471 15.101931 14.780973 -0.555114 O 23.697322 14.617785 13.089030 -0.555356 O 31.284953 19.934111 6.557913 -0.518910 O 32.118173 17.738826 6.516756 -0.541119 O 20.379552 1.976153 4.062978 -0.553854 O 21.771697 1.492008 2.371035 -0.555161 O 25.551326 13.371234 17.275908 -0.519868 O 24.718106 11.175949 17.234751 -0.540984 O 14.256128 20.740032 4.062978 -0.555114 O 13.140771 19.776468 2.371035 -0.555356 O 21.538686 10.563632 17.275908 -0.518910 O 20.054123 12.382863 17.234751 -0.541119 O 33.567835 16.661133 4.062978 -0.553518 O 33.291041 18.108839 2.371035 -0.554193 O 21.113551 15.442480 17.275908 -0.520261 O 23.431333 15.818534 17.234751 -0.541597 O 22.734519 13.125781 15.760384 -1.033028 O 34.101756 19.688659 5.042388 -1.033028 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 12.787721 5.374489 15.801326 0.954048 87.570541 0.17093254E+04 0.53422424E+05 16.448011 13.787062 0.048996 1.889859 0.998505 45.429798 124.772583 0.469956 0.417013 -1.126855 0.038693 -0.032119 -0.009061 0.051097 -0.084696 -0.037722 0.036210 0.027879 -0.104688 -0.068947 -0.051839 0.120786 20.546546 18.328246 4.610462 -0.204902 21.906222 -0.101109 21.405170 0.000000 2 Zn 9.627853 5.926953 15.801326 0.955157 87.416851 0.17052373E+04 0.53257548E+05 16.423487 13.765860 0.055564 1.892127 0.998501 45.385439 124.567527 0.470605 0.416728 -1.127158 -0.046887 -0.018061 -0.009867 0.051205 0.054700 0.050345 0.014958 0.131686 -0.104030 -0.068771 -0.051873 0.120644 20.517153 16.991982 -3.849866 0.014751 23.185641 0.224947 21.373836 0.000000 3 Zn 11.686234 8.387247 15.801326 0.955072 87.507275 0.17076081E+04 0.53354336E+05 16.439672 13.779624 0.048991 1.890088 0.998494 45.408206 124.688755 0.470118 0.416982 -1.126897 0.007802 0.049287 -0.009867 0.050866 0.029148 -0.012025 -0.050736 -0.160500 -0.105521 -0.068329 -0.052060 0.120389 20.536897 24.992217 -0.758562 0.192767 15.222890 -0.127869 21.395583 0.000000 4 Zn 24.473923 12.489830 5.083331 0.955072 87.507279 0.17076077E+04 0.53354322E+05 16.439673 13.779622 0.048991 1.890088 0.998494 45.408206 124.688758 0.470118 0.416982 -1.126897 0.046584 -0.017887 -0.009867 0.050866 -0.054925 -0.049951 0.014954 0.130737 -0.105522 -0.068329 -0.052060 0.120390 20.536899 17.008291 3.850959 -0.014349 23.206821 0.230875 21.395585 0.000000 5 Zn 22.415541 14.950124 5.083331 0.954048 87.570536 0.17093255E+04 0.53422428E+05 16.448011 13.787063 0.048996 1.889859 0.998505 45.429799 124.772588 0.469956 0.417013 -1.126855 -0.008470 0.049569 -0.009061 0.051097 -0.030276 0.012497 -0.050773 -0.160637 -0.104688 -0.068947 -0.051839 0.120786 20.546543 25.004501 0.755917 -0.190007 15.229966 -0.126893 21.405162 0.000000 6 Zn 21.314055 11.937366 5.083331 0.955157 87.416842 0.17052373E+04 0.53257550E+05 16.423486 13.765860 0.055563 1.892127 0.998501 45.385437 124.567519 0.470605 0.416728 -1.127158 -0.039085 -0.031575 -0.009867 0.051205 0.084372 0.038127 0.036121 0.028901 -0.104030 -0.068771 -0.051873 0.120644 20.517150 18.303141 -4.606863 0.202181 21.874474 -0.099705 21.373834 0.000000 7 Zn 11.367272 6.562898 18.315125 0.939244 85.907718 0.17732532E+04 0.56003431E+05 16.266756 14.035734 0.035313 1.879563 0.998775 46.117597 127.862175 0.465513 0.416611 -1.125678 0.000265 0.000265 0.040509 0.040511 0.000180 -0.000486 -0.000053 0.000074 0.321792 -0.053816 -0.053450 0.107265 19.458616 19.741541 0.000405 -0.000922 19.742168 -0.000936 18.892139 0.000000 8 Zn 22.734509 13.125775 7.597130 0.939244 85.907739 0.17732536E+04 0.56003449E+05 16.266759 14.035736 0.035313 1.879563 0.998775 46.117596 127.862172 0.465513 0.416611 -1.125678 0.000362 0.000097 0.040509 0.040511 0.000122 -0.000288 -0.000394 0.000275 0.321792 -0.053816 -0.053450 0.107265 19.458620 19.742368 -0.000064 -0.001273 19.741357 -0.000331 18.892134 0.000000 9 Zn 20.995103 13.761725 16.352660 0.955072 87.507280 0.17076078E+04 0.53354323E+05 16.439673 13.779622 0.048991 1.890088 0.998494 45.408207 124.688758 0.470118 0.416982 -1.126897 -0.046584 0.017887 0.009867 0.050866 -0.054925 -0.049951 0.014954 0.130737 -0.105521 -0.068329 -0.052060 0.120390 20.536898 17.008290 3.850959 -0.014349 23.206821 0.230876 21.395584 0.000000 10 Zn 23.053485 11.301431 16.352660 0.954048 87.570535 0.17093255E+04 0.53422428E+05 16.448011 13.787063 0.048996 1.889859 0.998505 45.429799 124.772587 0.469956 0.417013 -1.126855 0.008470 -0.049569 0.009061 0.051097 -0.030276 0.012497 -0.050773 -0.160637 -0.104688 -0.068947 -0.051839 0.120786 20.546543 25.004501 0.755917 -0.190007 15.229966 -0.126893 21.405162 0.000000 11 Zn 24.154971 14.314189 16.352660 0.955157 87.416843 0.17052374E+04 0.53257551E+05 16.423486 13.765861 0.055563 1.892127 0.998501 45.385437 124.567521 0.470605 0.416728 -1.127158 0.039085 0.031575 0.009867 0.051205 0.084372 0.038127 0.036121 0.028901 -0.104030 -0.068771 -0.051873 0.120644 20.517150 18.303142 -4.606864 0.202181 21.874474 -0.099706 21.373835 0.000000 12 Zn 32.681305 20.877066 5.634665 0.954048 87.570542 0.17093255E+04 0.53422425E+05 16.448012 13.787062 0.048996 1.889859 0.998505 45.429798 124.772584 0.469956 0.417013 -1.126855 -0.038693 0.032119 0.009061 0.051097 -0.084696 -0.037722 0.036210 0.027879 -0.104688 -0.068947 -0.051839 0.120786 20.546546 18.328246 4.610462 -0.204902 21.906222 -0.101109 21.405170 0.000000 13 Zn 35.841173 20.324602 5.634665 0.955157 87.416852 0.17052373E+04 0.53257548E+05 16.423487 13.765860 0.055563 1.892127 0.998501 45.385439 124.567527 0.470605 0.416728 -1.127158 0.046887 0.018061 0.009867 0.051205 0.054700 0.050345 0.014958 0.131686 -0.104030 -0.068771 -0.051873 0.120644 20.517153 16.991983 -3.849867 0.014751 23.185641 0.224948 21.373836 0.000000 14 Zn 33.782792 17.864308 5.634665 0.955072 87.507276 0.17076081E+04 0.53354336E+05 16.439673 13.779624 0.048991 1.890088 0.998494 45.408206 124.688756 0.470118 0.416982 -1.126897 -0.007802 -0.049287 0.009867 0.050866 0.029148 -0.012025 -0.050736 -0.160500 -0.105522 -0.068329 -0.052060 0.120389 20.536897 24.992218 -0.758562 0.192767 15.222890 -0.127869 21.395583 0.000000 15 Zn 22.734517 13.125780 13.838861 0.939244 85.907738 0.17732536E+04 0.56003449E+05 16.266759 14.035736 0.035313 1.879563 0.998775 46.117596 127.862171 0.465513 0.416611 -1.125679 -0.000362 -0.000097 -0.040509 0.040511 0.000122 -0.000288 -0.000394 0.000275 0.321792 -0.053816 -0.053450 0.107265 19.458620 19.742367 -0.000064 -0.001273 19.741357 -0.000331 18.892134 0.000000 16 Zn 34.101754 19.688657 3.120866 0.939244 85.907717 0.17732531E+04 0.56003430E+05 16.266756 14.035734 0.035313 1.879563 0.998775 46.117597 127.862173 0.465513 0.416611 -1.125679 -0.000265 -0.000265 -0.040509 0.040511 0.000180 -0.000486 -0.000053 0.000074 0.321792 -0.053816 -0.053450 0.107265 19.458615 19.741540 0.000405 -0.000922 19.742167 -0.000935 18.892139 0.000000 17 H 26.991557 22.874948 18.214162 0.130822 1.158948 0.85707367E+01 0.84217715E+02 1.714866 1.631095 -1.123819 2.353628 0.997309 3.290684 8.738255 0.535487 1.164050 -0.737861 0.008199 -0.002022 -0.035064 0.036067 -0.005132 -0.006774 0.002706 0.012320 0.029419 -0.012924 -0.001560 0.014484 1.745116 1.514854 -0.093309 -0.062178 1.438504 -0.034051 2.281989 -0.000000 18 H 24.472578 23.855446 21.172328 0.130167 0.956414 0.69841060E+01 0.67042981E+02 1.670912 1.598253 -1.108806 2.363387 0.997012 3.562263 10.239181 0.465213 1.371549 -0.688780 -0.030696 0.015690 0.012154 0.036553 -0.008402 -0.006673 0.002051 0.010179 0.010361 -0.011723 -0.001288 0.013010 1.722503 2.085467 -0.251424 -0.108274 1.539792 0.018412 1.542250 -0.000000 19 H 29.204763 21.002559 20.188416 0.159345 1.079918 0.80785583E+01 0.78254767E+02 1.641598 1.583411 -1.073012 2.374782 0.998948 3.215150 8.490444 0.543306 1.163817 -0.737537 -0.000678 -0.011259 0.009561 0.014786 -0.001844 -0.002024 -0.004009 -0.000056 -0.018046 -0.008124 0.002962 0.005162 1.658142 1.427952 -0.224654 0.127245 1.814060 -0.376826 1.732413 -0.000000 20 H 29.646948 22.374858 19.571060 0.165725 0.978703 0.71734982E+01 0.66986584E+02 1.502771 1.465701 -0.793974 2.515152 0.999880 2.975931 7.542742 0.584061 1.123029 -0.749336 0.005254 0.011705 0.001843 0.012961 0.002179 0.001475 0.000465 -0.004859 -0.010419 -0.004137 -0.000974 0.005111 1.499319 1.657466 0.346041 -0.036416 1.578189 0.001313 1.262301 -0.000000 21 H 28.833052 21.351047 18.702902 0.165042 0.942723 0.65524252E+01 0.59461448E+02 1.428462 1.370227 -0.816267 2.505773 0.999846 2.872567 7.038835 0.628143 1.074520 -0.762187 -0.008427 -0.003388 -0.010966 0.014239 -0.001680 0.004621 0.001264 0.003294 0.000068 -0.005092 -0.000461 0.005554 1.442209 1.214944 -0.013442 0.047703 1.300694 0.273640 1.810989 0.000000 22 H 13.779383 17.089754 2.038563 0.169653 0.862745 0.61054588E+01 0.56663479E+02 1.570504 1.499282 -0.959949 2.446924 0.998582 3.324628 9.392028 0.478015 1.380638 -0.687738 -0.008594 0.014098 -0.002301 0.016670 -0.003735 0.001324 -0.001278 0.001741 0.010025 -0.005509 0.000830 0.004679 1.610901 1.660155 -0.416120 -0.136159 1.816787 0.159072 1.355761 -0.000000 23 H 15.148000 16.424278 2.411549 0.161758 1.010643 0.75365805E+01 0.72199803E+02 1.615111 1.564719 -0.965327 2.427206 0.999452 3.190709 8.552805 0.524826 1.218230 -0.724599 0.011952 0.004728 0.006203 0.014272 0.005423 0.003018 0.001043 0.003430 0.013130 -0.007953 0.000899 0.007054 1.647446 2.004766 -0.006973 0.377037 1.317150 0.034410 1.620421 -0.000000 24 H 13.906696 15.526475 2.077148 0.168689 0.983528 0.74070754E+01 0.70871796E+02 1.613357 1.574685 -0.742010 2.543712 0.999962 3.135252 8.484494 0.509927 1.255370 -0.716952 -0.006535 -0.011255 -0.000215 0.013016 0.002610 0.000204 -0.000116 -0.008940 0.000627 -0.005290 0.000218 0.005073 1.618791 1.603989 0.331514 -0.093265 1.884365 -0.121833 1.368018 0.000000 25 H 19.463009 16.467593 2.688073 0.126265 1.107628 0.81078553E+01 0.78542511E+02 1.657366 1.579703 -1.081230 2.368707 0.997917 3.273457 8.620536 0.547811 1.154187 -0.739702 0.024571 0.022507 0.010752 0.035013 0.009086 0.004285 -0.000033 -0.007808 -0.020445 -0.010370 -0.003201 0.013571 1.686564 1.855370 0.205459 0.382403 1.651246 0.019103 1.553076 -0.000000 26 H 17.961395 12.740531 2.694504 0.133133 1.132173 0.82222636E+01 0.79976757E+02 1.691138 1.598967 -1.074255 2.380602 0.997806 3.244530 8.578082 0.540026 1.166054 -0.737385 0.000942 -0.035561 0.011639 0.037429 0.005077 0.004609 -0.002566 -0.020678 -0.019252 -0.012553 -0.002279 0.014832 1.738539 1.533035 -0.137877 0.240522 2.096177 -0.325318 1.586405 -0.000000 27 H 18.120533 17.749323 0.083600 0.162754 0.938657 0.70932877E+01 0.67620574E+02 1.597161 1.565336 -0.903045 2.465221 0.999113 3.286569 9.087386 0.495993 1.295385 -0.706284 0.004882 -0.004398 -0.012811 0.014398 -0.001883 -0.003326 0.000809 0.001716 0.015561 -0.004828 -0.001910 0.006738 1.606552 1.336618 0.077939 -0.146806 1.506059 -0.180563 1.976980 0.000000 28 H 17.005407 18.078124 1.131820 0.166566 0.944343 0.70840566E+01 0.68238632E+02 1.664421 1.611302 -1.154824 2.349870 0.996905 3.498160 10.069570 0.462652 1.374368 -0.688485 -0.014656 0.002427 0.006262 0.016122 -0.001479 -0.005236 -0.001549 0.008881 -0.001855 -0.006081 -0.001885 0.007967 1.704278 2.116896 -0.364827 -0.025117 1.695154 -0.030326 1.300782 0.000000 29 H 18.516115 18.217914 1.524099 0.165380 0.978191 0.71425072E+01 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6.630134 0.548004 2.232309 0.998468 26.901933 68.976033 0.759033 0.347113 -1.151482 -0.001165 0.009232 -0.021161 0.023117 -0.045423 0.006739 0.000789 -0.039310 0.173558 -0.078690 0.020323 0.058366 10.139306 6.317625 0.771248 -1.571231 6.411500 -2.880406 17.688791 -0.000000 460 O 23.697322 14.617785 13.089030 -0.555356 34.928724 0.52134089E+03 0.12384503E+05 8.354781 6.952867 0.625072 2.266614 0.997931 26.797145 69.064362 0.741501 0.347726 -1.152956 0.019882 0.015240 -0.006226 0.025813 0.019792 0.022588 0.032487 -0.003527 -0.164426 -0.068462 0.007807 0.060655 9.699190 12.421094 4.640954 -0.496465 9.705044 -1.278706 6.971431 0.000000 461 O 31.284953 19.934111 6.557913 -0.518910 32.441552 0.43613385E+03 0.99048509E+04 7.968026 6.299015 0.646045 2.278323 0.998555 26.081315 65.649346 0.790535 0.341159 -1.158873 -0.021001 -0.009927 0.009743 0.025189 0.023167 0.029231 -0.019911 -0.096039 -0.028279 -0.067661 0.006874 0.060787 10.117364 8.871349 4.291260 -3.808783 12.574858 -4.721160 8.905886 0.000000 462 O 32.118173 17.738826 6.516756 -0.541119 33.603630 0.46100162E+03 0.10613850E+05 8.144427 6.472511 0.576746 2.246878 0.998550 26.525738 67.186777 0.780659 0.340780 -1.159404 -0.024274 -0.006164 0.011188 0.027430 -0.055062 0.006882 0.032455 0.028201 -0.029386 -0.067761 0.002904 0.064857 10.163687 14.669604 -1.616542 -6.188927 6.581568 0.736349 9.239887 0.000000 463 O 20.379552 1.976153 4.062978 -0.553854 34.393171 0.47430253E+03 0.11022749E+05 8.316099 6.625765 0.546645 2.232069 0.998431 26.887681 68.926922 0.759318 0.347095 -1.151505 0.001458 0.009411 -0.022357 0.024301 0.045340 -0.007740 0.000419 -0.039365 0.174846 -0.078897 0.019897 0.059000 10.130290 6.312781 -0.770431 1.568219 6.407025 -2.877481 17.671063 0.000000 464 O 21.771697 1.492008 2.371035 -0.555161 34.909321 0.52101715E+03 0.12374593E+05 8.350347 6.949759 0.624548 2.266367 0.997855 26.795322 69.048049 0.741837 0.347631 -1.153062 -0.020357 0.015139 -0.006526 0.026195 -0.019422 -0.022288 0.032814 -0.002153 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33.603621 0.46100143E+03 0.10613845E+05 8.144425 6.472510 0.576746 2.246878 0.998550 26.525738 67.186777 0.780659 0.340780 -1.159404 -0.017476 -0.017940 0.011188 0.027430 -0.015319 0.031548 -0.010267 -0.109470 -0.029386 -0.067761 0.002904 0.064857 10.163685 7.203609 2.693949 -2.456765 14.047559 -5.727942 9.239886 0.000000 471 O 33.567835 16.661133 4.062978 -0.553518 34.392592 0.47426231E+03 0.11021705E+05 8.316637 6.625939 0.546359 2.231976 0.998422 26.885266 68.922928 0.759221 0.347142 -1.151452 -0.008784 -0.003649 -0.022609 0.024528 -0.005500 0.003083 -0.006494 0.098233 0.175204 -0.078914 0.019918 0.058996 10.131545 5.716721 0.426336 1.708895 7.003875 2.797349 17.674038 0.000000 472 O 33.291041 18.108839 2.371035 -0.554193 34.891826 0.52067741E+03 0.12364772E+05 8.348831 6.948465 0.624029 2.266545 0.997916 26.784098 69.019069 0.741734 0.347729 -1.152957 -0.003273 -0.026133 -0.005914 0.026993 0.010884 -0.017183 -0.035928 -0.033197 -0.164132 -0.068582 0.007882 0.060700 9.691743 6.360712 1.143828 0.858651 15.748110 1.067018 6.966409 -0.000000 473 O 21.113551 15.442480 17.275908 -0.520261 32.503364 0.43706594E+03 0.99313728E+04 7.978297 6.305616 0.644218 2.277235 0.998538 26.106837 65.732483 0.790141 0.341145 -1.158878 -0.002132 0.023615 0.009842 0.025673 0.053225 0.031558 -0.016168 0.009709 -0.029018 -0.067949 0.007119 0.060829 10.133433 7.941762 3.755239 2.187978 13.537790 5.672164 8.920749 0.000000 474 O 23.431333 15.818534 17.234751 -0.541597 33.655488 0.46177499E+03 0.10636450E+05 8.154677 6.479136 0.573059 2.245344 0.998564 26.540064 67.245197 0.780018 0.340906 -1.159260 -0.006744 0.024436 0.010968 0.027620 -0.040004 -0.024391 -0.021794 0.080988 -0.029167 -0.067475 0.002653 0.064822 10.179761 10.017388 -4.319645 -3.740175 11.266841 5.003113 9.255055 0.000000 475 O 22.734519 13.125781 15.760384 -1.033028 56.591545 0.12759699E+04 0.37847262E+05 11.123817 10.464163 -0.072655 1.897859 0.997965 37.513478 107.435157 0.641671 0.321810 -1.177509 0.000252 -0.000062 -0.002009 0.002025 -0.000020 0.000072 -0.000446 -0.000646 -0.003435 -0.001241 0.000251 0.000990 12.631299 12.076182 -0.000741 -0.000462 12.076586 0.000067 13.741130 0.000000 476 O 34.101756 19.688659 5.042388 -1.033028 56.591547 0.12759698E+04 0.37847259E+05 11.123817 10.464163 -0.072656 1.897859 0.997965 37.513478 107.435158 0.641671 0.321810 -1.177509 0.000072 0.000250 -0.002009 0.002025 -0.000290 -0.000350 0.000286 0.000289 -0.003435 -0.001241 0.000251 0.000991 12.631301 12.075843 -0.000545 -0.000171 12.076917 -0.000431 13.741143 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000033 The total net atomic charge of the unit cell is 0.000002 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= 966656 The rms potential error without charges in kcal/mol is= 3.46563 The rms potential error with partial charges in kcal/mol is= 0.95446 The RRMSE value at monopole order= 0.27541 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95382 The RRMSE value at monopole order with cloud penetration is= 0.27522 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24696 The RRMSE value at dipole order= 0.07126 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23481 The RRMSE value at dipole order with cloud penetration= 0.06775 ****************************************************** 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.