37 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.363000 0.000000 0.000000 }, { -0.526687 9.348175 0.000000 }, { -0.526687 -0.557196 9.331554 }] Zn 8.366501 6.161345 1.171670 1.099709 Zn 0.330438 8.398388 6.220227 1.099709 Zn 5.680957 0.651035 8.754211 1.099710 Zn -0.056875 2.629634 8.159884 1.099709 Zn 7.979188 0.392591 3.111327 1.099711 Zn 2.628669 8.139944 0.577343 1.099709 Zn 0.000000 0.000000 0.000000 1.146149 P 0.304304 5.934612 8.150086 1.530496 P 7.752425 0.741567 6.409844 1.530493 P 5.908097 8.097589 1.122306 1.530497 P 8.005322 2.856367 1.181468 1.530497 P 0.557201 8.049412 2.921710 1.530496 P 2.401529 0.693390 8.209248 1.530497 O 0.622982 8.533841 4.354103 -0.695807 O 6.537875 6.707592 1.122586 -0.641660 O -0.052867 6.660903 2.812530 -0.657866 O -0.722844 6.696010 9.034811 -0.825898 O 3.796583 0.837875 8.778193 -0.695809 O 0.351876 6.568069 6.762577 -0.641659 O 2.409665 0.082813 6.816700 -0.657866 O 8.646646 -0.236828 7.222623 -0.825897 O 8.485284 4.280675 1.359607 -0.695809 O 6.329202 0.709029 6.959473 -0.641659 O 6.653330 2.788343 0.488973 -0.657864 O 6.726069 9.039313 0.194096 -0.825897 O 7.686644 0.257138 4.977451 -0.695807 O 1.771751 2.083387 8.208968 -0.641663 O 8.362493 2.130076 6.519024 -0.657863 O 9.032470 2.094969 0.296743 -0.825898 O 4.513043 7.953104 0.553361 -0.695808 O 7.957750 2.222910 2.568977 -0.641661 O 5.899961 8.708166 2.514854 -0.657864 O -0.337020 9.027807 2.108931 -0.825898 O -0.175658 4.510304 7.971947 -0.695808 O 1.980424 8.081950 2.372081 -0.641662 O 1.656296 6.002636 8.842581 -0.657863 O 1.583557 -0.248334 9.137458 -0.825898 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 8.366501 6.161345 1.171670 1.099709 76.587476 0.14835247E+04 0.44634746E+05 15.030613 12.837324 0.062228 1.924411 0.998941 42.064497 112.387076 0.488700 0.416568 -1.130114 -0.016727 -0.050427 0.007540 0.053661 -0.001605 0.018547 -0.045911 0.038010 0.119924 -0.060751 -0.004923 0.065675 17.543869 13.781320 0.080580 -0.328795 26.264623 0.226672 12.585664 0.076126 2 Zn 0.330438 8.398388 6.220227 1.099709 76.587361 0.14835221E+04 0.44634651E+05 15.030606 12.837319 0.062225 1.924410 0.998941 42.064446 112.386941 0.488700 0.416568 -1.130114 0.011457 -0.016108 -0.049888 0.053662 0.021083 -0.040793 -0.002796 0.041667 -0.132528 -0.060751 -0.004923 0.065675 17.543861 12.648404 -0.396844 -0.591313 13.740185 0.027628 26.242993 0.076126 3 Zn 5.680957 0.651035 8.754211 1.099710 76.587293 0.14835206E+04 0.44634600E+05 15.030605 12.837319 0.062217 1.924408 0.998941 42.064412 112.386869 0.488699 0.416568 -1.130113 -0.049405 0.008691 -0.019053 0.053660 -0.046575 -0.006517 0.018277 -0.076624 0.002277 -0.060750 -0.004925 0.065675 17.543859 26.216057 0.197811 0.794380 12.627627 -0.387308 13.787891 0.076128 4 Zn -0.056875 2.629634 8.159884 1.099709 76.587346 0.14835216E+04 0.44634632E+05 15.030605 12.837317 0.062224 1.924410 0.998941 42.064441 112.386929 0.488700 0.416568 -1.130114 0.016728 0.050426 -0.007540 0.053661 -0.001605 0.018547 -0.045911 0.038010 0.119924 -0.060751 -0.004924 0.065674 17.543859 13.781311 0.080579 -0.328794 26.264611 0.226671 12.585656 0.076128 5 Zn 7.979188 0.392591 3.111327 1.099711 76.587300 0.14835206E+04 0.44634595E+05 15.030601 12.837315 0.062221 1.924409 0.998941 42.064420 112.386868 0.488700 0.416568 -1.130114 -0.011456 0.016109 0.049887 0.053661 0.021084 -0.040793 -0.002796 0.041668 -0.132526 -0.060750 -0.004925 0.065675 17.543856 12.648402 -0.396845 -0.591315 13.740179 0.027631 26.242986 0.076126 6 Zn 2.628669 8.139944 0.577343 1.099709 76.587526 0.14835260E+04 0.44634796E+05 15.030620 12.837330 0.062228 1.924411 0.998941 42.064511 112.387125 0.488700 0.416568 -1.130114 0.049405 -0.008691 0.019054 0.053661 -0.046575 -0.006518 0.018277 -0.076623 0.002277 -0.060750 -0.004925 0.065675 17.543878 26.216092 0.197811 0.794382 12.627638 -0.387308 13.787904 0.076124 7 Zn 0.000000 0.000000 0.000000 1.146149 69.619308 0.12862406E+04 0.37795318E+05 15.809080 13.250053 -0.140906 1.866659 0.997817 42.260079 116.060771 0.407236 0.511852 -1.060540 -0.000000 -0.000000 0.000000 0.000000 0.038274 0.040628 0.042980 -0.004313 0.014577 -0.040765 -0.040764 0.081528 19.175903 19.399297 -1.864305 -1.978957 19.189210 -2.093597 18.939203 0.021569 8 P 0.304304 5.934612 8.150086 1.530496 66.498606 0.10687459E+04 0.30981503E+05 13.085839 10.231817 0.512769 1.960253 0.999852 45.021207 136.675709 0.575196 0.367335 -1.115124 -0.023698 -0.031762 -0.043882 0.059128 -0.064961 -0.000158 0.030688 0.114948 -0.035747 -0.090773 -0.003518 0.094291 15.384018 11.778209 1.417973 -0.224294 21.038445 0.191845 13.335400 -0.014796 9 P 7.752425 0.741567 6.409844 1.530493 66.498657 0.10687467E+04 0.30981537E+05 13.085854 10.231827 0.512754 1.960248 0.999852 45.021222 136.675831 0.575195 0.367335 -1.115124 -0.040510 -0.026019 -0.034320 0.059127 -0.000753 0.036422 -0.062905 -0.079473 -0.143167 -0.090771 -0.003519 0.094290 15.384038 13.369641 -0.218756 -0.346282 11.748519 1.384803 21.033953 -0.014799 10 P 5.908097 8.097589 1.122306 1.530497 66.498597 0.10687452E+04 0.30981480E+05 13.085837 10.231813 0.512762 1.960251 0.999852 45.021205 136.675701 0.575196 0.367335 -1.115124 -0.030379 -0.042287 -0.028019 0.059128 0.034826 -0.069052 -0.002470 -0.031993 0.167154 -0.090772 -0.003519 0.094291 15.384018 20.849879 0.088817 1.937815 13.355892 -0.130204 11.946284 -0.014796 11 P 8.005322 2.856367 1.181468 1.530497 66.498627 0.10687463E+04 0.30981519E+05 13.085842 10.231820 0.512767 1.960252 0.999852 45.021210 136.675717 0.575196 0.367335 -1.115124 0.023698 0.031762 0.043882 0.059128 -0.064961 -0.000158 0.030688 0.114946 -0.035748 -0.090772 -0.003519 0.094291 15.384021 11.778210 1.417973 -0.224295 21.038453 0.191847 13.335400 -0.014799 12 P 0.557201 8.049412 2.921710 1.530496 66.498711 0.10687477E+04 0.30981574E+05 13.085861 10.231833 0.512759 1.960249 0.999852 45.021256 136.675969 0.575195 0.367336 -1.115124 0.040511 0.026019 0.034320 0.059127 -0.000754 0.036423 -0.062905 -0.079474 -0.143165 -0.090772 -0.003520 0.094291 15.384046 13.369649 -0.218756 -0.346283 11.748525 1.384803 21.033964 -0.014798 13 P 2.401529 0.693390 8.209248 1.530497 66.498576 0.10687449E+04 0.30981471E+05 13.085839 10.231815 0.512764 1.960251 0.999852 45.021202 136.675723 0.575196 0.367335 -1.115124 0.030378 0.042287 0.028018 0.059127 0.034827 -0.069052 -0.002471 -0.031991 0.167153 -0.090772 -0.003520 0.094292 15.384019 20.849875 0.088818 1.937814 13.355896 -0.130205 11.946285 -0.014798 14 O 0.622982 8.533841 4.354103 -0.695807 45.592550 0.57176702E+03 0.13865020E+05 10.055757 7.238640 0.430303 2.186977 0.997754 28.025645 72.387996 0.734985 0.343658 -1.159231 0.065401 0.036018 0.043207 0.086263 0.031261 0.002278 -0.008897 0.003943 -0.088849 -0.033642 -0.012751 0.046393 12.977073 6.466911 -0.198308 -0.225391 6.339568 2.310695 26.124740 0.138583 15 O 6.537875 6.707592 1.122586 -0.641660 30.544789 0.48072821E+03 0.11158938E+05 7.536910 6.600760 0.541034 2.235966 0.998055 26.978287 68.100745 0.776360 0.339875 -1.162840 -0.040535 -0.093504 -0.021179 0.104090 0.004055 0.013716 0.000588 0.004326 0.114326 -0.024541 -0.016835 0.041376 8.267989 9.593265 -3.929423 0.108838 10.495761 -0.096886 4.714940 0.200192 16 O -0.052867 6.660903 2.812530 -0.657866 29.741333 0.51385526E+03 0.12154947E+05 7.431795 6.879405 0.506237 2.211292 0.998456 27.743223 71.203972 0.749724 0.345376 -1.155642 -0.011461 -0.115192 0.069818 0.135186 -0.000417 -0.018906 0.007633 0.018768 -0.042003 -0.025067 -0.000872 0.025938 7.834430 5.985444 2.114748 1.314195 10.017278 1.823453 7.500570 0.197872 17 O -0.722844 6.696010 9.034811 -0.825898 49.320657 0.89566861E+03 0.24467478E+05 10.690943 9.241069 -0.266031 1.901760 0.996688 32.698165 91.691975 0.627099 0.357543 -1.139885 -0.073294 0.031585 -0.028694 0.084812 -0.005679 0.028299 0.004843 0.038985 0.039627 -0.029886 -0.011467 0.041353 12.084727 10.735687 -2.378025 -3.843201 14.418964 1.456420 11.099530 0.057913 18 O 3.796583 0.837875 8.778193 -0.695809 45.592595 0.57176784E+03 0.13865045E+05 10.055764 7.238645 0.430303 2.186976 0.997754 28.025662 72.388049 0.734985 0.343658 -1.159231 0.037240 0.067602 0.038529 0.086264 -0.002130 -0.013105 0.030653 -0.044992 0.034884 -0.033642 -0.012752 0.046393 12.977083 25.742337 0.872830 3.477866 6.504081 -0.015778 6.684830 0.138578 19 O 0.351876 6.568069 6.762577 -0.641659 30.544737 0.48072729E+03 0.11158911E+05 7.536902 6.600755 0.541028 2.235965 0.998055 26.978256 68.100648 0.776360 0.339875 -1.162840 -0.013262 -0.041346 -0.094601 0.104090 0.016437 0.003833 0.005088 0.051349 -0.062805 -0.024539 -0.016834 0.041373 8.267979 4.723827 0.068506 -0.219172 9.616427 -3.934502 10.463685 0.200199 20 O 2.409665 0.082813 6.816700 -0.657866 29.741333 0.51385529E+03 0.12154950E+05 7.431804 6.879413 0.506229 2.211290 0.998455 27.743185 71.203919 0.749722 0.345377 -1.155641 0.077084 -0.007136 -0.110826 0.135186 -0.020485 0.006962 -0.001154 -0.026823 -0.004552 -0.025067 -0.000874 0.025941 7.834441 7.155199 1.251714 1.534972 6.122783 2.279279 10.225340 0.197872 21 O 8.646646 -0.236828 7.222623 -0.825897 49.320570 0.89566653E+03 0.24467406E+05 10.690931 9.241058 -0.266027 1.901761 0.996688 32.698128 91.691840 0.627099 0.357543 -1.139885 -0.026356 -0.074894 0.029817 0.084810 0.028384 0.007359 -0.003573 -0.006815 -0.076141 -0.029885 -0.011468 0.041353 12.084713 11.352355 -3.659870 1.393007 10.321308 -2.528515 14.580477 0.057911 22 O 8.485284 4.280675 1.359607 -0.695809 45.592602 0.57176809E+03 0.13865051E+05 10.055761 7.238644 0.430302 2.186976 0.997754 28.025679 72.388080 0.734986 0.343657 -1.159232 0.032282 0.039118 0.069779 0.086263 -0.010833 0.030250 -0.001207 0.038989 0.060934 -0.033641 -0.012751 0.046393 12.977077 6.362248 2.327759 -0.065576 26.066138 1.076591 6.502844 0.138578 23 O 6.329202 0.709029 6.959473 -0.641659 30.544710 0.48072696E+03 0.11158901E+05 7.536896 6.600751 0.541039 2.235968 0.998055 26.978254 68.100622 0.776361 0.339875 -1.162840 -0.091074 -0.018416 -0.046910 0.104087 -0.000409 0.003769 0.016878 -0.057942 -0.043867 -0.024541 -0.016836 0.041377 8.267971 10.934256 0.127036 -3.853135 4.718425 -0.161680 9.151233 0.200190 24 O 6.653330 2.788343 0.488973 -0.657864 29.741234 0.51385302E+03 0.12154881E+05 7.431781 6.879393 0.506232 2.211292 0.998456 27.743162 71.203786 0.749725 0.345376 -1.155641 -0.114365 0.070761 -0.013730 0.135185 0.008757 -0.000948 -0.020116 0.009422 0.041930 -0.025067 -0.000872 0.025938 7.834416 9.766960 1.604781 2.427769 7.327718 1.479887 6.408570 0.197878 25 O 6.726069 9.039313 0.194096 -0.825897 49.320613 0.89566726E+03 0.24467432E+05 10.690939 9.241064 -0.266032 1.901760 0.996688 32.698140 91.691898 0.627099 0.357543 -1.139885 0.035657 -0.024388 -0.072985 0.084812 0.003705 -0.007625 0.028388 -0.035145 0.046576 -0.029885 -0.011467 0.041352 12.084724 14.674426 1.795850 -2.052727 11.544181 -3.691655 10.035563 0.057912 26 O 7.686644 0.257138 4.977451 -0.695807 45.592572 0.57176729E+03 0.13865029E+05 10.055765 7.238645 0.430303 2.186976 0.997754 28.025640 72.388013 0.734984 0.343658 -1.159231 -0.065401 -0.036018 -0.043206 0.086263 0.031264 0.002278 -0.008897 0.003947 -0.088853 -0.033643 -0.012753 0.046396 12.977085 6.466916 -0.198308 -0.225391 6.339573 2.310698 26.124767 0.138579 27 O 1.771751 2.083387 8.208968 -0.641663 30.544806 0.48072856E+03 0.11158947E+05 7.536910 6.600760 0.541031 2.235966 0.998055 26.978305 68.100779 0.776361 0.339875 -1.162841 0.040534 0.093504 0.021177 0.104089 0.004055 0.013715 0.000587 0.004326 0.114314 -0.024539 -0.016833 0.041372 8.267988 9.593262 -3.929423 0.108838 10.495762 -0.096886 4.714940 0.200186 28 O 8.362493 2.130076 6.519024 -0.657863 29.741244 0.51385336E+03 0.12154893E+05 7.431791 6.879402 0.506235 2.211292 0.998456 27.743132 71.203755 0.749723 0.345377 -1.155641 0.011462 0.115190 -0.069817 0.135184 -0.000420 -0.018910 0.007635 0.018776 -0.042009 -0.025071 -0.000875 0.025946 7.834427 5.985441 2.114747 1.314195 10.017274 1.823453 7.500566 0.197876 29 O 9.032470 2.094969 0.296743 -0.825898 49.320635 0.89566814E+03 0.24467459E+05 10.690935 9.241062 -0.266025 1.901762 0.996687 32.698164 91.691934 0.627099 0.357543 -1.139886 0.073294 -0.031585 0.028694 0.084811 -0.005678 0.028298 0.004843 0.038985 0.039626 -0.029885 -0.011467 0.041352 12.084717 10.735677 -2.378024 -3.843196 14.418954 1.456418 11.099520 0.057911 30 O 4.513043 7.953104 0.553361 -0.695808 45.592642 0.57176828E+03 0.13865059E+05 10.055773 7.238650 0.430304 2.186976 0.997754 28.025666 72.388082 0.734984 0.343658 -1.159231 -0.037239 -0.067603 -0.038530 0.086264 -0.002130 -0.013105 0.030653 -0.044994 0.034882 -0.033642 -0.012752 0.046394 12.977097 25.742369 0.872831 3.477871 6.504086 -0.015778 6.684836 0.138576 31 O 7.957750 2.222910 2.568977 -0.641661 30.544725 0.48072714E+03 0.11158905E+05 7.536892 6.600746 0.541033 2.235966 0.998055 26.978290 68.100687 0.776362 0.339875 -1.162841 0.013262 0.041346 0.094600 0.104089 0.016436 0.003832 0.005088 0.051345 -0.062802 -0.024538 -0.016833 0.041370 8.267966 4.723821 0.068506 -0.219172 9.616412 -3.934493 10.463667 0.200193 32 O 5.899961 8.708166 2.514854 -0.657864 29.741324 0.51385510E+03 0.12154945E+05 7.431804 6.879413 0.506233 2.211291 0.998456 27.743177 71.203902 0.749722 0.345377 -1.155641 -0.077084 0.007137 0.110826 0.135186 -0.020486 0.006963 -0.001156 -0.026827 -0.004553 -0.025069 -0.000875 0.025944 7.834441 7.155200 1.251714 1.534972 6.122783 2.279279 10.225340 0.197876 33 O -0.337020 9.027807 2.108931 -0.825898 49.320650 0.89566829E+03 0.24467467E+05 10.690941 9.241066 -0.266032 1.901760 0.996687 32.698163 91.691961 0.627099 0.357543 -1.139885 0.026356 0.074894 -0.029818 0.084811 0.028383 0.007359 -0.003573 -0.006815 -0.076139 -0.029884 -0.011467 0.041351 12.084725 11.352367 -3.659875 1.393007 10.321318 -2.528517 14.580491 0.057910 34 O -0.175658 4.510304 7.971947 -0.695808 45.592584 0.57176780E+03 0.13865043E+05 10.055762 7.238644 0.430303 2.186976 0.997754 28.025662 72.388047 0.734985 0.343658 -1.159231 -0.032282 -0.039118 -0.069779 0.086264 -0.010833 0.030250 -0.001208 0.038989 0.060935 -0.033641 -0.012752 0.046393 12.977080 6.362249 2.327760 -0.065576 26.066145 1.076591 6.502845 0.138578 35 O 1.980424 8.081950 2.372081 -0.641662 30.544793 0.48072857E+03 0.11158945E+05 7.536898 6.600752 0.541040 2.235968 0.998055 26.978337 68.100812 0.776363 0.339874 -1.162841 0.091075 0.018414 0.046911 0.104088 -0.000411 0.003768 0.016875 -0.057932 -0.043859 -0.024538 -0.016832 0.041370 8.267974 10.934260 0.127036 -3.853136 4.718426 -0.161680 9.151235 0.200186 36 O 1.656296 6.002636 8.842581 -0.657863 29.741239 0.51385313E+03 0.12154886E+05 7.431788 6.879398 0.506229 2.211291 0.998456 27.743141 71.203760 0.749723 0.345377 -1.155641 0.114366 -0.070762 0.013730 0.135187 0.008757 -0.000949 -0.020118 0.009423 0.041932 -0.025069 -0.000872 0.025941 7.834423 9.766970 1.604783 2.427773 7.327724 1.479889 6.408576 0.197883 37 O 1.583557 -0.248334 9.137458 -0.825898 49.320692 0.89566905E+03 0.24467492E+05 10.690944 9.241068 -0.266026 1.901761 0.996688 32.698183 91.692017 0.627099 0.357543 -1.139886 -0.035658 0.024389 0.072985 0.084812 0.003705 -0.007625 0.028387 -0.035145 0.046577 -0.029885 -0.011467 0.041351 12.084730 14.674432 1.795850 -2.052728 11.544188 -3.691659 10.035569 0.057913 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.956885 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= 46324 The rms potential error without charges in kcal/mol is= 2.73439 The rms potential error with partial charges in kcal/mol is= 0.91016 The RRMSE value at monopole order= 0.33286 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.91111 The RRMSE value at monopole order with cloud penetration is= 0.33321 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46588 The RRMSE value at dipole order= 0.17038 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44517 The RRMSE value at dipole order with cloud penetration= 0.16280 ****************************************************** 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.