504 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 30.302400 0.000000 0.000000 }, { 15.151200 26.242648 0.000000 }, { 15.151200 8.747549 24.741806 }] Zn 38.114359 17.495099 12.370903 1.063256 Zn 41.129144 17.495099 12.370903 1.079481 Zn 30.302400 22.005335 5.992465 1.063258 Zn 30.302400 23.745922 3.530903 1.079481 Zn 30.302400 12.984862 18.749341 1.063258 Zn 30.302400 11.244275 21.210903 1.079482 Zn 22.490441 17.495099 12.370903 1.063255 Zn 19.475656 17.495099 12.370903 1.079481 Zn 34.208379 15.239980 5.992465 1.063258 Zn 35.715772 14.369687 3.530903 1.079481 Zn 26.396421 10.729744 12.370903 1.063256 Zn 24.889028 8.118863 12.370903 1.079481 Zn 34.208379 24.260453 12.370903 1.063256 Zn 35.715772 26.871334 12.370903 1.079481 Zn 26.396421 19.750217 18.749341 1.063258 Zn 24.889028 20.620510 21.210903 1.079482 Zn 34.208379 10.729744 12.370903 1.063257 Zn 35.715772 8.118863 12.370903 1.079481 Zn 34.208379 19.750217 18.749341 1.063256 Zn 35.715772 20.620510 21.210903 1.079481 Zn 26.396421 15.239980 5.992465 1.063256 Zn 24.889028 14.369687 3.530903 1.079481 Zn 26.396421 24.260453 12.370903 1.063257 Zn 24.889028 26.871334 12.370903 1.079482 H 41.596104 18.049693 16.611649 0.131700 H 27.160041 21.646686 1.474612 0.131701 H 33.444759 8.605839 19.917154 0.131701 H 19.008696 21.678177 11.480198 0.131701 H 35.468959 18.140668 1.474612 0.131701 H 25.135841 7.437166 16.611649 0.131701 H 39.571904 25.184194 11.480198 0.131700 H 21.032896 19.218366 19.917154 0.131701 H 32.326600 5.622925 11.480198 0.131701 H 36.429545 24.661091 19.917154 0.131700 H 28.278200 12.697943 1.474612 0.131701 H 24.175255 26.998436 16.611649 0.131701 H 24.175255 7.991761 8.130157 0.131700 H 28.278200 22.292254 23.267194 0.131701 H 36.429545 10.329106 4.824652 0.131701 H 32.326600 29.367272 13.261608 0.131701 H 27.160041 13.343511 23.267194 0.131701 H 41.596104 16.940504 8.130157 0.131701 H 19.008696 13.312020 13.261608 0.131700 H 33.444759 26.384358 4.824652 0.131701 H 39.571904 9.806003 13.261608 0.131701 H 21.032896 15.771831 4.824652 0.131700 H 35.468959 16.849529 23.267194 0.131701 H 25.135841 27.553031 8.130157 0.131701 H 19.008696 16.940504 8.130157 0.131700 H 33.444759 13.343511 23.267194 0.131701 H 27.160041 26.384358 4.824652 0.131701 H 41.596104 13.312020 13.261608 0.131701 H 25.135841 16.849529 23.267194 0.131701 H 35.468959 27.553031 8.130157 0.131701 H 21.032896 9.806003 13.261608 0.131700 H 39.571904 15.771831 4.824652 0.131701 H 28.278200 29.367272 13.261608 0.131701 H 24.175255 10.329106 4.824652 0.131700 H 32.326600 22.292254 23.267194 0.131701 H 36.429545 7.991761 8.130157 0.131701 H 36.429545 26.998436 16.611649 0.131700 H 32.326600 12.697943 1.474612 0.131701 H 24.175255 24.661091 19.917154 0.131701 H 28.278200 5.622925 11.480198 0.131701 H 33.444759 21.646686 1.474612 0.131701 H 19.008696 18.049693 16.611649 0.131701 H 41.596104 21.678177 11.480198 0.131700 H 27.160041 8.605839 19.917154 0.131701 H 21.032896 25.184194 11.480198 0.131701 H 39.571904 19.218366 19.917154 0.131700 H 25.135841 18.140668 1.474612 0.131701 H 35.468959 7.437166 16.611649 0.131701 H 37.581036 18.541305 16.458249 0.125717 H 27.569124 19.073157 4.572286 0.125715 H 33.035676 10.668511 16.458249 0.125718 H 23.023764 21.697421 11.994828 0.125715 H 33.035676 19.073157 4.572286 0.125718 H 27.569124 10.668511 16.458249 0.125715 H 37.581036 21.697421 11.994828 0.125717 H 23.023764 18.541305 16.458249 0.125715 H 30.302400 9.090453 11.994828 0.125715 H 34.847760 23.275479 16.458249 0.125717 H 30.302400 14.338983 4.572286 0.125715 H 25.757040 23.275479 16.458249 0.125718 H 25.757040 11.714718 8.283557 0.125717 H 30.302400 20.651214 20.169520 0.125715 H 34.847760 11.714718 8.283557 0.125718 H 30.302400 25.899744 12.746978 0.125715 H 27.569124 15.917040 20.169520 0.125718 H 37.581036 16.448892 8.283557 0.125715 H 23.023764 13.292776 12.746978 0.125717 H 33.035676 24.321686 8.283557 0.125715 H 37.581036 13.292776 12.746978 0.125715 H 23.023764 16.448892 8.283557 0.125717 H 33.035676 15.917040 20.169520 0.125715 H 27.569124 24.321686 8.283557 0.125718 H 45.453600 18.415341 18.877998 0.124442 H 40.671881 31.309228 22.138968 0.124441 H 50.235319 31.309228 22.138968 0.124442 H 45.453600 23.936794 11.069484 0.124442 H 52.232247 27.850447 22.138968 0.124442 H 38.674953 30.156301 18.877998 0.124442 H 43.456672 27.395575 11.069484 0.124442 H 47.450528 19.568268 22.138968 0.124441 H 47.450528 27.395575 11.069484 0.124441 H 38.674953 27.850447 22.138968 0.124442 H 43.456672 19.568268 22.138968 0.124442 H 52.232247 30.156301 18.877998 0.124442 H 21.929847 4.833896 5.863808 0.124442 H 13.154272 15.421929 2.602838 0.124441 H 8.372553 7.139750 2.602838 0.124442 H 17.148128 7.594622 13.672322 0.124442 H 10.369481 3.680969 2.602838 0.124442 H 15.151200 16.574856 5.863808 0.124442 H 15.151200 11.053403 13.672322 0.124442 H 19.932919 3.680969 2.602838 0.124441 H 13.154272 7.594622 13.672322 0.124441 H 17.148128 15.421929 2.602838 0.124442 H 21.929847 7.139750 2.602838 0.124442 H 8.372553 4.833896 5.863808 0.124442 C 39.607358 17.949096 14.858197 0.639506 C 39.592207 18.288851 16.313510 -0.022941 C 40.784606 18.310370 17.025332 -0.142061 C 28.533649 21.392132 3.730322 0.639507 C 27.541548 20.470840 3.097427 -0.022940 C 26.972772 20.809370 1.876419 -0.142060 C 32.071151 10.647692 18.925255 0.639506 C 33.063252 9.743895 18.267618 -0.022940 C 33.632028 8.705561 18.993790 -0.142062 C 20.997442 19.991474 11.969838 0.639507 C 21.012593 21.476808 11.805058 -0.022941 C 19.820194 22.155093 11.588072 -0.142060 C 34.561705 17.078365 3.730322 0.639506 C 34.259893 18.398196 3.097427 -0.022940 C 34.837457 18.721505 1.876419 -0.142062 C 26.043095 9.209770 14.858197 0.639506 C 26.344907 9.053014 16.313510 -0.022941 C 25.767343 8.009606 17.025332 -0.142060 C 37.116804 24.305241 11.969838 0.639506 C 38.395565 23.549452 11.805058 -0.022941 C 39.579177 24.242958 11.588072 -0.142061 C 23.487996 19.387018 18.925255 0.639507 C 22.209235 18.979732 18.267618 -0.022940 C 21.025623 19.006325 18.993790 -0.142060 C 32.792954 8.188581 11.969838 0.639507 C 31.499042 7.459035 11.805058 -0.022940 C 31.507829 6.087244 11.588072 -0.142060 C 35.348053 22.450585 18.925255 0.639506 C 35.634713 23.761668 18.267618 -0.022940 C 36.249549 24.773409 18.993790 -0.142061 C 27.811846 14.014799 3.730322 0.639506 C 29.105758 13.616260 3.097427 -0.022941 C 29.096971 12.954421 1.876419 -0.142060 C 25.256747 25.326429 14.858197 0.639506 C 24.970087 25.143431 16.313510 -0.022940 C 24.355251 26.165319 17.025332 -0.142062 C 25.256747 9.663768 9.883609 0.639506 C 24.970087 9.846766 8.428296 -0.022941 C 24.355251 8.824878 7.716474 -0.142061 C 27.811846 20.975398 21.011484 0.639507 C 29.105758 21.373937 21.644379 -0.022940 C 29.096971 22.035776 22.865387 -0.142060 C 35.348053 12.539612 5.816551 0.639506 C 35.634713 11.228529 6.474188 -0.022940 C 36.249549 10.216788 5.748016 -0.142062 C 32.792954 26.801616 12.771968 0.639506 C 31.499042 27.531162 12.936748 -0.022941 C 31.507829 28.902953 13.153734 -0.142060 C 28.533649 13.598065 21.011484 0.639506 C 27.541548 14.519357 21.644379 -0.022940 C 26.972772 14.180827 22.865387 -0.142062 C 39.607358 17.041101 9.883609 0.639507 C 39.592207 16.701346 8.428296 -0.022941 C 40.784606 16.679827 7.716474 -0.142060 C 20.997442 14.998723 12.771968 0.639506 C 21.012593 13.513389 12.936748 -0.022940 C 19.820194 12.835104 13.153734 -0.142061 C 32.071151 24.342505 5.816551 0.639507 C 33.063252 25.246302 6.474188 -0.022940 C 33.632028 26.284636 5.748016 -0.142060 C 37.116804 10.684956 12.771968 0.639507 C 38.395565 11.440745 12.936748 -0.022940 C 39.579177 10.747239 13.153734 -0.142060 C 23.487996 15.603179 5.816551 0.639506 C 22.209235 16.010465 6.474188 -0.022941 C 21.025623 15.983872 5.748016 -0.142061 C 34.561705 17.911832 21.011484 0.639506 C 34.259893 16.592001 21.644379 -0.022941 C 34.837457 16.268692 22.865387 -0.142060 C 26.043095 25.780427 9.883609 0.639506 C 26.344907 25.937183 8.428296 -0.022940 C 25.767343 26.980591 7.716474 -0.142062 C 20.997442 17.041101 9.883609 0.639506 C 21.012593 16.701346 8.428296 -0.022940 C 19.820194 16.679827 7.716474 -0.142061 C 32.071151 13.598065 21.011484 0.639507 C 33.063252 14.519357 21.644379 -0.022940 C 33.632028 14.180827 22.865387 -0.142060 C 28.533649 24.342505 5.816551 0.639506 C 27.541548 25.246302 6.474188 -0.022940 C 26.972772 26.284636 5.748016 -0.142062 C 39.607358 14.998723 12.771968 0.639507 C 39.592207 13.513389 12.936748 -0.022941 C 40.784606 12.835104 13.153734 -0.142060 C 26.043095 17.911832 21.011484 0.639506 C 26.344907 16.592001 21.644379 -0.022940 C 25.767343 16.268692 22.865387 -0.142062 C 34.561705 25.780427 9.883609 0.639506 C 34.259893 25.937183 8.428296 -0.022941 C 34.837457 26.980591 7.716474 -0.142060 C 23.487996 10.684956 12.771968 0.639506 C 22.209235 11.440745 12.936748 -0.022941 C 21.025623 10.747239 13.153734 -0.142061 C 37.116804 15.603179 5.816551 0.639507 C 38.395565 16.010465 6.474188 -0.022940 C 39.579177 15.983872 5.748016 -0.142060 C 27.811846 26.801616 12.771968 0.639507 C 29.105758 27.531162 12.936748 -0.022940 C 29.096971 28.902953 13.153734 -0.142060 C 25.256747 12.539612 5.816551 0.639506 C 24.970087 11.228529 6.474188 -0.022940 C 24.355251 10.216788 5.748016 -0.142061 C 32.792954 20.975398 21.011484 0.639506 C 31.499042 21.373937 21.644379 -0.022941 C 31.507829 22.035776 22.865387 -0.142060 C 35.348053 9.663768 9.883609 0.639506 C 35.634713 9.846766 8.428296 -0.022940 C 36.249549 8.824878 7.716474 -0.142062 C 35.348053 25.326429 14.858197 0.639506 C 35.634713 25.143431 16.313510 -0.022941 C 36.249549 26.165319 17.025332 -0.142061 C 32.792954 14.014799 3.730322 0.639507 C 31.499042 13.616260 3.097427 -0.022940 C 31.507829 12.954421 1.876419 -0.142060 C 25.256747 22.450585 18.925255 0.639506 C 24.970087 23.761668 18.267618 -0.022940 C 24.355251 24.773409 18.993790 -0.142062 C 27.811846 8.188581 11.969838 0.639506 C 29.105758 7.459035 11.805058 -0.022941 C 29.096971 6.087244 11.588072 -0.142060 C 32.071151 21.392132 3.730322 0.639506 C 33.063252 20.470840 3.097427 -0.022940 C 33.632028 20.809370 1.876419 -0.142062 C 20.997442 17.949096 14.858197 0.639506 C 21.012593 18.288851 16.313510 -0.022941 C 19.820194 18.310370 17.025332 -0.142060 C 39.607358 19.991474 11.969838 0.639506 C 39.592207 21.476808 11.805058 -0.022940 C 40.784606 22.155093 11.588072 -0.142061 C 28.533649 10.647692 18.925255 0.639507 C 27.541548 9.743895 18.267618 -0.022940 C 26.972772 8.705561 18.993790 -0.142060 C 23.487996 24.305241 11.969838 0.639507 C 22.209235 23.549452 11.805058 -0.022940 C 21.025623 24.242958 11.588072 -0.142060 C 37.116804 19.387018 18.925255 0.639506 C 38.395565 18.979732 18.267618 -0.022941 C 39.579177 19.006325 18.993790 -0.142061 C 26.043095 17.078365 3.730322 0.639506 C 26.344907 18.398196 3.097427 -0.022941 C 25.767343 18.721505 1.876419 -0.142060 C 34.561705 9.209770 14.858197 0.639506 C 34.259893 9.053014 16.313510 -0.022940 C 34.837457 8.009606 17.025332 -0.142062 C 38.397080 18.594315 16.939230 -0.112850 C 40.767637 18.718356 18.347039 0.157108 C 41.993066 18.702260 19.103148 -0.108882 C 43.014257 18.679517 19.736539 -0.115987 C 44.253625 18.943693 20.402093 0.170255 C 27.207010 19.282223 3.720673 -0.112850 C 26.129153 19.904524 1.257379 0.157108 C 25.502500 20.266322 0.012371 -0.108883 C 40.123408 29.320036 23.719969 -0.115988 C 39.732507 29.545722 22.361644 0.170255 C 33.397790 9.935291 16.939230 -0.112852 C 34.475647 7.820309 18.347039 0.157109 C 35.102300 6.767104 19.103148 -0.108883 C 50.783792 32.136746 19.736539 -0.115988 C 51.174693 30.931334 20.402093 0.170255 C 22.207720 22.168564 11.884479 -0.112850 C 19.837163 23.537206 11.532156 0.157108 C 18.611734 24.244708 11.264944 -0.108883 C 47.892943 24.834292 11.032371 -0.115988 C 46.653575 25.549842 11.059587 0.170255 C 33.397790 19.282223 3.720673 -0.112852 C 34.475647 19.904524 1.257379 0.157109 C 35.102300 20.266322 0.012371 -0.108883 C 50.783792 29.320036 23.719969 -0.115988 C 51.174693 29.545722 22.361644 0.170255 C 27.207010 9.935291 16.939230 -0.112850 C 26.129153 7.820309 18.347039 0.157108 C 25.502500 6.767104 19.103148 -0.108883 C 40.123408 32.136746 19.736539 -0.115988 C 39.732507 30.931334 20.402093 0.170255 C 38.397080 22.168564 11.884479 -0.112850 C 40.767637 23.537206 11.532156 0.157108 C 41.993066 24.244708 11.264944 -0.108882 C 43.014257 24.834292 11.032371 -0.115987 C 44.253625 25.549842 11.059587 0.170255 C 22.207720 18.594315 16.939230 -0.112850 C 19.837163 18.718356 18.347039 0.157108 C 18.611734 18.702260 19.103148 -0.108883 C 47.892943 18.679517 19.736539 -0.115988 C 46.653575 18.943693 20.402093 0.170255 C 30.302400 8.148167 11.884479 -0.112850 C 30.302400 5.410884 11.532156 0.157108 C 30.302400 3.995880 11.264944 -0.108883 C 45.453600 29.059359 11.032371 -0.115988 C 45.453600 27.628260 11.059587 0.170255 C 35.301690 23.955688 16.939230 -0.112850 C 36.594390 25.946631 18.347039 0.157108 C 37.193166 27.015931 19.103148 -0.108882 C 37.684065 27.911680 19.736539 -0.115987 C 38.532532 28.852916 20.402093 0.170255 C 30.302400 13.920850 3.720673 -0.112850 C 30.302400 12.676249 1.257379 0.157108 C 30.302400 11.952651 0.012371 -0.108883 C 45.453600 20.087872 23.719969 -0.115988 C 45.453600 19.636498 22.361644 0.170255 C 25.303110 23.955688 16.939230 -0.112852 C 24.010410 25.946631 18.347039 0.157109 C 23.411634 27.015931 19.103148 -0.108883 C 53.223135 27.911680 19.736539 -0.115988 C 52.374668 28.852916 20.402093 0.170255 C 25.303110 11.034509 7.802576 -0.112850 C 24.010410 9.043566 6.394767 0.157108 C 23.411634 7.974266 5.638658 -0.108882 C 22.920735 7.078517 5.005267 -0.115987 C 22.072268 6.137281 4.339713 0.170255 C 30.302400 21.069347 21.021133 -0.112850 C 30.302400 22.313948 23.484427 0.157108 C 15.151200 14.289997 -0.012371 -0.108883 C 15.151200 14.902325 1.021837 -0.115988 C 15.151200 15.353699 2.380162 0.170255 C 35.301690 11.034509 7.802576 -0.112852 C 36.594390 9.043566 6.394767 0.157109 C 6.890766 7.974266 5.638658 -0.108883 C 7.381665 7.078517 5.005267 -0.115988 C 8.230132 6.137281 4.339713 0.170255 C 30.302400 26.842030 12.857327 -0.112850 C 30.302400 29.579313 13.209650 0.157108 C 15.151200 4.751669 13.476862 -0.108883 C 15.151200 5.930838 13.709435 -0.115988 C 15.151200 7.361937 13.682219 0.170255 C 27.207010 15.707974 21.021133 -0.112852 C 26.129153 15.085673 23.484427 0.157109 C 10.351300 5.976326 -0.012371 -0.108883 C 9.821008 5.670161 1.021837 -0.115988 C 9.430107 5.444475 2.380162 0.170255 C 38.397080 16.395882 7.802576 -0.112850 C 40.767637 16.271841 6.394767 0.157108 C 11.690666 16.287937 5.638658 -0.108883 C 12.711857 16.310680 5.005267 -0.115988 C 13.951225 16.046504 4.339713 0.170255 C 22.207720 12.821633 12.857327 -0.112850 C 19.837163 11.452991 13.209650 0.157108 C 18.611734 10.745489 13.476862 -0.108882 C 17.590543 10.155905 13.709435 -0.115987 C 16.351175 9.440355 13.682219 0.170255 C 33.397790 25.054906 7.802576 -0.112850 C 34.475647 27.169888 6.394767 0.157108 C 19.951100 1.980445 5.638658 -0.108883 C 20.481392 2.853451 5.005267 -0.115988 C 20.872293 4.058863 4.339713 0.170255 C 38.397080 12.821633 12.857327 -0.112850 C 40.767637 11.452991 13.209650 0.157108 C 11.690666 10.745489 13.476862 -0.108883 C 12.711857 10.155905 13.709435 -0.115988 C 13.951225 9.440355 13.682219 0.170255 C 22.207720 16.395882 7.802576 -0.112850 C 19.837163 16.271841 6.394767 0.157108 C 18.611734 16.287937 5.638658 -0.108882 C 17.590543 16.310680 5.005267 -0.115987 C 16.351175 16.046504 4.339713 0.170255 C 33.397790 15.707974 21.021133 -0.112850 C 34.475647 15.085673 23.484427 0.157108 C 19.951100 5.976326 -0.012371 -0.108883 C 20.481392 5.670161 1.021837 -0.115988 C 20.872293 5.444475 2.380162 0.170255 C 27.207010 25.054906 7.802576 -0.112852 C 26.129153 27.169888 6.394767 0.157109 C 10.351300 1.980445 5.638658 -0.108883 C 9.821008 2.853451 5.005267 -0.115988 C 9.430107 4.058863 4.339713 0.170255 C 45.453600 18.726753 19.773651 -0.189749 C 40.120378 30.679405 21.693616 -0.189750 C 50.786822 30.679405 21.693616 -0.189751 C 45.453600 24.885028 11.064536 -0.189749 C 51.962556 28.642975 21.693616 -0.189750 C 38.944644 30.000595 19.773651 -0.189749 C 44.277867 26.921458 11.064536 -0.189749 C 46.629333 19.405563 21.693616 -0.189750 C 46.629333 26.921458 11.064536 -0.189750 C 38.944644 28.642975 21.693616 -0.189749 C 44.277867 19.405563 21.693616 -0.189749 C 51.962556 30.000595 19.773651 -0.189750 C 21.660156 4.989602 4.968155 -0.189749 C 13.975467 15.584634 3.048190 -0.189750 C 8.642244 6.347222 3.048190 -0.189750 C 16.326933 8.068739 13.677270 -0.189749 C 9.817978 4.310792 3.048190 -0.189750 C 15.151200 16.263444 4.968155 -0.189749 C 15.151200 10.105169 13.677270 -0.189749 C 20.484422 4.310792 3.048190 -0.189750 C 13.975467 8.068739 13.677270 -0.189750 C 16.326933 15.584634 3.048190 -0.189749 C 21.660156 6.347222 3.048190 -0.189749 C 8.642244 4.989602 4.968155 -0.189750 O 38.492836 17.834328 14.309424 -0.579134 O 40.723395 17.841851 14.303980 -0.587781 O 28.915459 21.083868 4.877352 -0.579135 O 28.924247 22.369233 3.054376 -0.587779 O 31.689341 11.626368 18.252278 -0.579136 O 31.680553 10.336104 20.071790 -0.587781 O 22.111964 19.435830 12.044559 -0.579137 O 19.881405 19.433206 12.053466 -0.587779 O 34.103836 16.901840 4.877352 -0.579136 O 35.212601 16.251547 3.054376 -0.587781 O 26.500964 10.232358 14.309424 -0.579137 O 25.392199 8.296875 14.303980 -0.587779 O 36.078340 23.617858 12.044559 -0.579135 O 37.191348 25.550892 12.053466 -0.587781 O 24.526460 19.228338 18.252278 -0.579134 O 23.413452 19.881080 20.071790 -0.587779 O 32.716895 9.431608 12.044559 -0.579134 O 33.834448 7.501198 12.053466 -0.587779 O 34.691400 21.630590 18.252278 -0.579135 O 35.813194 22.268111 20.071790 -0.587781 O 27.887905 14.499588 4.877352 -0.579137 O 26.770352 13.864516 3.054376 -0.587779 O 25.913400 24.418609 14.309424 -0.579136 O 24.791606 26.346569 14.303980 -0.587781 O 25.913400 10.571588 10.432382 -0.579134 O 24.791606 8.643628 10.437826 -0.587781 O 27.887905 20.490609 19.864454 -0.579135 O 26.770352 21.125681 21.687430 -0.587779 O 34.691400 13.359607 6.489528 -0.579137 O 35.813194 12.722086 4.670016 -0.587781 O 32.716895 25.558589 12.697247 -0.579137 O 33.834448 27.488999 12.688340 -0.587779 O 28.915459 13.906329 19.864454 -0.579137 O 28.924247 12.620964 21.687430 -0.587781 O 38.492836 17.155869 10.432382 -0.579137 O 40.723395 17.148346 10.437826 -0.587779 O 22.111964 15.554367 12.697247 -0.579134 O 19.881405 15.556991 12.688340 -0.587781 O 31.689341 23.363829 6.489528 -0.579135 O 31.680553 24.654093 4.670016 -0.587779 O 36.078340 11.372339 12.697247 -0.579135 O 37.191348 9.439305 12.688340 -0.587779 O 24.526460 15.761859 6.489528 -0.579134 O 23.413452 15.109117 4.670016 -0.587781 O 34.103836 18.088357 19.864454 -0.579137 O 35.212601 18.738650 21.687430 -0.587779 O 26.500964 24.757839 10.432382 -0.579136 O 25.392199 26.693322 10.437826 -0.587781 O 22.111964 17.155869 10.432382 -0.579134 O 19.881405 17.148346 10.437826 -0.587781 O 31.689341 13.906329 19.864454 -0.579135 O 31.680553 12.620964 21.687430 -0.587779 O 28.915459 23.363829 6.489528 -0.579136 O 28.924247 24.654093 4.670016 -0.587781 O 38.492836 15.554367 12.697247 -0.579137 O 40.723395 15.556991 12.688340 -0.587779 O 26.500964 18.088357 19.864454 -0.579136 O 25.392199 18.738650 21.687430 -0.587781 O 34.103836 24.757839 10.432382 -0.579137 O 35.212601 26.693322 10.437826 -0.587779 O 24.526460 11.372339 12.697247 -0.579135 O 23.413452 9.439305 12.688340 -0.587781 O 36.078340 15.761859 6.489528 -0.579134 O 37.191348 15.109117 4.670016 -0.587779 O 27.887905 25.558589 12.697247 -0.579134 O 26.770352 27.488999 12.688340 -0.587779 O 25.913400 13.359607 6.489528 -0.579135 O 24.791606 12.722086 4.670016 -0.587781 O 32.716895 20.490609 19.864454 -0.579137 O 33.834448 21.125681 21.687430 -0.587779 O 34.691400 10.571588 10.432382 -0.579136 O 35.813194 8.643628 10.437826 -0.587781 O 34.691400 24.418609 14.309424 -0.579134 O 35.813194 26.346569 14.303980 -0.587781 O 32.716895 14.499588 4.877352 -0.579135 O 33.834448 13.864516 3.054376 -0.587779 O 25.913400 21.630590 18.252278 -0.579137 O 24.791606 22.268111 20.071790 -0.587781 O 27.887905 9.431608 12.044559 -0.579137 O 26.770352 7.501198 12.053466 -0.587779 O 31.689341 21.083868 4.877352 -0.579137 O 31.680553 22.369233 3.054376 -0.587781 O 22.111964 17.834328 14.309424 -0.579137 O 19.881405 17.841851 14.303980 -0.587779 O 38.492836 19.435830 12.044559 -0.579134 O 40.723395 19.433206 12.053466 -0.587781 O 28.915459 11.626368 18.252278 -0.579135 O 28.924247 10.336104 20.071790 -0.587779 O 24.526460 23.617858 12.044559 -0.579135 O 23.413452 25.550892 12.053466 -0.587779 O 36.078340 19.228338 18.252278 -0.579134 O 37.191348 19.881080 20.071790 -0.587781 O 26.500964 16.901840 4.877352 -0.579137 O 25.392199 16.251547 3.054376 -0.587779 O 34.103836 10.232358 14.309424 -0.579136 O 35.212601 8.296875 14.303980 -0.587781 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 38.114359 17.495099 12.370903 1.063256 71.032371 0.11808084E+04 0.33504219E+05 14.285191 11.373111 0.341571 2.029428 0.996372 40.599938 104.803985 0.525503 0.410781 -1.135849 -0.214748 -0.000006 -0.000004 0.214748 0.000003 0.000002 0.000453 0.234226 -0.234867 -0.078610 -0.077648 0.156257 19.070053 9.297598 -0.000006 -0.000005 24.706460 2.121814 23.206101 -0.000006 2 Zn 41.129144 17.495099 12.370903 1.079481 69.296333 0.11613979E+04 0.32819673E+05 14.069128 11.289889 0.392437 2.049128 0.996462 40.290623 103.819718 0.526651 0.411557 -1.135228 0.217923 0.000005 0.000003 0.217923 0.000001 0.000000 0.003714 0.223941 -0.229193 -0.079024 -0.071145 0.150169 18.280907 9.431841 -0.000043 -0.000030 23.363619 1.861650 22.047262 0.000002 3 Zn 30.302400 22.005335 5.992465 1.063258 71.029457 0.11807524E+04 0.33502181E+05 14.284712 11.372756 0.341579 2.029430 0.996373 40.599587 104.801841 0.525518 0.410775 -1.135855 0.000000 -0.123987 0.175343 0.214751 0.000000 0.000000 -0.110263 -0.078939 0.234874 -0.078615 -0.077644 0.156259 19.069393 21.705017 -0.000150 -0.000106 20.569673 7.970770 14.933489 -0.000006 4 Zn 30.302400 23.745922 3.530903 1.079481 69.293714 0.11613555E+04 0.32818126E+05 14.068687 11.289609 0.392424 2.049123 0.996462 40.290400 103.818074 0.526664 0.411551 -1.135233 -0.000000 0.125820 -0.177936 0.217926 -0.000000 -0.000000 -0.104326 -0.081657 0.229197 -0.079028 -0.071141 0.150169 18.280259 20.730118 -0.000242 -0.000171 19.596579 7.187735 14.514079 0.000002 5 Zn 30.302400 12.984862 18.749341 1.063258 71.029461 0.11807524E+04 0.33502180E+05 14.284712 11.372756 0.341579 2.029430 0.996373 40.599587 104.801840 0.525518 0.410775 -1.135855 0.000000 0.123987 -0.175343 0.214751 0.000000 0.000000 -0.110263 -0.078939 0.234874 -0.078615 -0.077644 0.156259 19.069395 21.705020 -0.000150 -0.000106 20.569676 7.970772 14.933490 -0.000006 6 Zn 30.302400 11.244275 21.210903 1.079482 69.293676 0.11613549E+04 0.32818088E+05 14.068661 11.289591 0.392424 2.049123 0.996462 40.290367 103.817818 0.526666 0.411550 -1.135234 -0.000000 -0.125820 0.177936 0.217926 -0.000000 -0.000000 -0.104327 -0.081658 0.229198 -0.079028 -0.071141 0.150169 18.280222 20.730076 -0.000241 -0.000171 19.596538 7.187717 14.514051 0.000002 7 Zn 22.490441 17.495099 12.370903 1.063255 71.032366 0.11808082E+04 0.33504215E+05 14.285191 11.373111 0.341571 2.029428 0.996372 40.599937 104.803980 0.525503 0.410781 -1.135849 0.214748 0.000006 0.000004 0.214748 0.000003 0.000002 0.000453 0.234226 -0.234867 -0.078610 -0.077648 0.156257 19.070053 9.297598 -0.000009 -0.000006 24.706459 2.121815 23.206101 -0.000006 8 Zn 19.475656 17.495099 12.370903 1.079481 69.296315 0.11613976E+04 0.32819658E+05 14.069120 11.289884 0.392437 2.049128 0.996462 40.290614 103.819648 0.526652 0.411556 -1.135228 -0.217923 -0.000005 -0.000003 0.217923 0.000000 0.000000 0.003714 0.223941 -0.229194 -0.079024 -0.071145 0.150169 18.280896 9.431836 -0.000039 -0.000029 23.363608 1.861647 22.047243 0.000002 9 Zn 34.208379 15.239980 5.992465 1.063258 71.029455 0.11807524E+04 0.33502183E+05 14.284712 11.372757 0.341576 2.029429 0.996373 40.599585 104.801836 0.525518 0.410775 -1.135855 -0.107376 0.061993 0.175343 0.214751 -0.034181 -0.095490 0.055132 0.039470 0.234874 -0.078615 -0.077644 0.156259 19.069393 20.853386 0.491541 6.902840 21.421303 -3.985473 14.933489 -0.000006 10 Zn 35.715772 14.369687 3.530903 1.079481 69.293702 0.11613552E+04 0.32818107E+05 14.068675 11.289600 0.392424 2.049123 0.996462 40.290384 103.817947 0.526665 0.411551 -1.135234 0.108963 -0.062910 -0.177936 0.217926 -0.035359 -0.090349 0.052163 0.040828 0.229197 -0.079028 -0.071141 0.150169 18.280243 19.879738 0.490717 6.224669 20.446922 -3.594013 14.514068 0.000002 11 Zn 26.396421 10.729744 12.370903 1.063256 71.032379 0.11808085E+04 0.33504224E+05 14.285193 11.373113 0.341569 2.029428 0.996372 40.599936 104.803985 0.525503 0.410781 -1.135849 0.107379 0.185974 0.000004 0.214747 0.101424 0.000394 -0.000225 -0.117109 -0.234867 -0.078609 -0.077648 0.156257 19.070055 20.854248 -6.672241 1.837545 13.149825 -1.060913 23.206093 -0.000006 12 Zn 24.889028 8.118863 12.370903 1.079481 69.296336 0.11613977E+04 0.32819666E+05 14.069128 11.289888 0.392437 2.049128 0.996462 40.290623 103.819717 0.526652 0.411557 -1.135228 -0.108966 -0.188725 -0.000003 0.217923 0.096969 0.003217 -0.001857 -0.111969 -0.229193 -0.079024 -0.071145 0.150169 18.280909 19.880649 -6.032663 1.612222 12.914822 -0.930851 22.047258 0.000002 13 Zn 34.208379 24.260453 12.370903 1.063256 71.032369 0.11808083E+04 0.33504216E+05 14.285191 11.373111 0.341569 2.029428 0.996372 40.599935 104.803977 0.525503 0.410781 -1.135849 -0.107379 -0.185974 -0.000004 0.214748 0.101424 0.000394 -0.000225 -0.117109 -0.234867 -0.078609 -0.077648 0.156257 19.070053 20.854244 -6.672240 1.837545 13.149823 -1.060913 23.206091 -0.000006 14 Zn 35.715772 26.871334 12.370903 1.079481 69.296316 0.11613973E+04 0.32819649E+05 14.069120 11.289882 0.392437 2.049128 0.996462 40.290614 103.819646 0.526652 0.411556 -1.135228 0.108966 0.188725 0.000003 0.217923 0.096969 0.003217 -0.001857 -0.111970 -0.229194 -0.079024 -0.071145 0.150169 18.280898 19.880639 -6.032660 1.612220 12.914815 -0.930850 22.047240 0.000002 15 Zn 26.396421 19.750217 18.749341 1.063258 71.029465 0.11807526E+04 0.33502188E+05 14.284714 11.372758 0.341576 2.029429 0.996373 40.599585 104.801840 0.525518 0.410775 -1.135855 0.107375 -0.061993 -0.175343 0.214751 -0.034181 -0.095490 0.055132 0.039470 0.234874 -0.078615 -0.077644 0.156259 19.069396 20.853388 0.491541 6.902841 21.421307 -3.985474 14.933492 -0.000006 16 Zn 24.889028 20.620510 21.210903 1.079482 69.293694 0.11613551E+04 0.32818102E+05 14.068674 11.289599 0.392424 2.049123 0.996462 40.290383 103.817942 0.526665 0.411551 -1.135234 -0.108963 0.062910 0.177936 0.217926 -0.035359 -0.090349 0.052163 0.040828 0.229198 -0.079028 -0.071141 0.150169 18.280241 19.879738 0.490716 6.224668 20.446920 -3.594011 14.514064 0.000002 17 Zn 34.208379 10.729744 12.370903 1.063257 71.029466 0.11807528E+04 0.33502194E+05 14.284714 11.372759 0.341577 2.029430 0.996373 40.599587 104.801844 0.525518 0.410775 -1.135855 -0.107376 0.185980 0.000000 0.214751 -0.101423 -0.000396 -0.000229 -0.117113 -0.234875 -0.078615 -0.077644 0.156259 19.069394 20.853391 6.671909 -1.837517 13.149335 -1.060890 23.205457 -0.000006 18 Zn 35.715772 8.118863 12.370903 1.079481 69.293691 0.11613548E+04 0.32818088E+05 14.068668 11.289594 0.392424 2.049123 0.996462 40.290376 103.817882 0.526665 0.411550 -1.135234 0.108963 -0.188730 -0.000000 0.217926 -0.096969 -0.003220 -0.001859 -0.111970 -0.229197 -0.079028 -0.071141 0.150169 18.280235 19.879724 6.032244 -1.612240 12.914288 -0.930828 22.046693 0.000002 19 Zn 34.208379 19.750217 18.749341 1.063256 71.032374 0.11808082E+04 0.33504215E+05 14.285192 11.373112 0.341568 2.029428 0.996372 40.599934 104.803978 0.525503 0.410781 -1.135849 -0.107379 -0.061995 -0.175336 0.214747 0.034179 0.095492 0.055132 0.039466 0.234858 -0.078609 -0.077648 0.156257 19.070056 20.854243 -0.491624 -6.903164 21.421913 -3.985538 14.934012 -0.000006 20 Zn 35.715772 20.620510 21.210903 1.079481 69.296323 0.11613977E+04 0.32819662E+05 14.069122 11.289884 0.392437 2.049128 0.996462 40.290615 103.819653 0.526652 0.411556 -1.135228 0.108966 0.062912 0.177930 0.217923 0.035356 0.090351 0.052165 0.040825 0.229192 -0.079024 -0.071145 0.150169 18.280898 19.880642 -0.490872 -6.225050 20.447447 -3.594036 14.514604 0.000002 21 Zn 26.396421 15.239980 5.992465 1.063256 71.032370 0.11808082E+04 0.33504215E+05 14.285192 11.373112 0.341568 2.029428 0.996372 40.599933 104.803976 0.525503 0.410781 -1.135849 0.107379 0.061995 0.175336 0.214747 0.034179 0.095492 0.055133 0.039466 0.234858 -0.078609 -0.077648 0.156257 19.070054 20.854243 -0.491625 -6.903163 21.421909 -3.985536 14.934010 -0.000006 22 Zn 24.889028 14.369687 3.530903 1.079481 69.296341 0.11613980E+04 0.32819680E+05 14.069134 11.289893 0.392437 2.049128 0.996462 40.290630 103.819778 0.526651 0.411557 -1.135227 -0.108966 -0.062912 -0.177930 0.217923 0.035356 0.090351 0.052164 0.040825 0.229191 -0.079024 -0.071145 0.150169 18.280916 19.880662 -0.490873 -6.225059 20.447468 -3.594040 14.514619 0.000002 23 Zn 26.396421 24.260453 12.370903 1.063257 71.029467 0.11807528E+04 0.33502194E+05 14.284714 11.372759 0.341577 2.029430 0.996373 40.599587 104.801844 0.525518 0.410775 -1.135855 0.107376 -0.185980 -0.000000 0.214751 -0.101423 -0.000396 -0.000229 -0.117113 -0.234875 -0.078615 -0.077644 0.156259 19.069395 20.853391 6.671909 -1.837517 13.149335 -1.060890 23.205458 -0.000006 24 Zn 24.889028 26.871334 12.370903 1.079482 69.293682 0.11613546E+04 0.32818083E+05 14.068667 11.289593 0.392424 2.049123 0.996462 40.290375 103.817876 0.526665 0.411550 -1.135234 -0.108963 0.188730 -0.000000 0.217926 -0.096969 -0.003220 -0.001859 -0.111970 -0.229197 -0.079028 -0.071141 0.150169 18.280233 19.879722 6.032242 -1.612240 12.914285 -0.930827 22.046690 0.000002 25 H 41.596104 18.049693 16.611649 0.131700 1.273779 0.96362678E+01 0.97732433E+02 1.852580 1.750720 -1.116010 2.360389 0.996872 3.375554 9.176853 0.506315 1.192767 -0.731656 0.034688 -0.012505 -0.016189 0.040271 -0.005699 -0.004400 0.004030 0.018090 -0.018225 -0.010121 -0.004977 0.015098 1.893133 2.181329 -0.199372 -0.212296 1.529449 0.202984 1.968621 0.000001 26 H 27.160041 21.646686 1.474612 0.131701 1.273623 0.96347673E+01 0.97713012E+02 1.852390 1.750552 -1.115986 2.360401 0.996873 3.375399 9.176112 0.506355 1.192725 -0.731665 0.005999 0.035996 -0.017032 0.040272 0.001247 0.000508 -0.009146 -0.019173 0.001586 -0.010120 -0.004979 0.015098 1.892933 1.630695 0.257857 0.111022 2.240702 -0.243159 1.807401 0.000001 27 H 33.444759 8.605839 19.917154 0.131701 1.273834 0.96368231E+01 0.97740016E+02 1.852696 1.750823 -1.115983 2.360403 0.996873 3.375529 9.177043 0.506274 1.192839 -0.731641 -0.006000 -0.004061 0.039615 0.040272 -0.000898 -0.001008 -0.004353 -0.005612 0.042285 -0.010124 -0.004977 0.015101 1.893255 1.630950 -0.190684 -0.206158 1.702989 -0.052961 2.345827 0.000001 28 H 19.008696 21.678177 11.480198 0.131701 1.273618 0.96347791E+01 0.97713713E+02 1.852433 1.750591 -1.115982 2.360403 0.996873 3.375416 9.176355 0.506330 1.192776 -0.731653 -0.034689 -0.019432 -0.006392 0.040272 0.006049 0.003905 0.003155 0.015619 -0.025645 -0.010121 -0.004978 0.015098 1.892978 2.181140 0.266578 0.117189 2.047228 0.019856 1.450567 0.000001 29 H 35.468959 18.140668 1.474612 0.131701 1.273836 0.96368452E+01 0.97740306E+02 1.852700 1.750826 -1.115983 2.360403 0.996873 3.375531 9.177055 0.506273 1.192840 -0.731640 0.028173 -0.023194 -0.017033 0.040272 -0.008928 -0.008178 0.004132 0.007423 0.001595 -0.010124 -0.004977 0.015101 1.893259 1.865202 -0.393173 -0.266162 2.006868 0.025428 1.807707 0.000001 30 H 25.135841 7.437166 16.611649 0.131701 1.273619 0.96347825E+01 0.97713753E+02 1.852433 1.750591 -1.115982 2.360403 0.996873 3.375416 9.176354 0.506330 1.192776 -0.731653 -0.028174 -0.023790 -0.016190 0.040272 0.010683 0.005690 0.001797 0.000823 -0.018226 -0.010121 -0.004978 0.015098 1.892978 1.864931 0.381909 0.281900 1.845552 0.082352 1.968452 0.000001 31 H 39.571904 25.184194 11.480198 0.131700 1.273779 0.96362701E+01 0.97732465E+02 1.852580 1.750720 -1.116010 2.360389 0.996872 3.375554 9.176854 0.506315 1.192767 -0.731656 0.000516 0.039757 -0.006393 0.040271 0.003739 0.000779 -0.004961 -0.018284 -0.025644 -0.010121 -0.004977 0.015098 1.893134 1.849996 -0.075317 -0.041404 2.378743 -0.111431 1.450663 0.000001 32 H 21.032896 19.218366 19.917154 0.131701 1.273623 0.96347678E+01 0.97713016E+02 1.852389 1.750552 -1.115986 2.360401 0.996873 3.375400 9.176114 0.506355 1.192724 -0.731665 -0.000516 0.007225 0.039615 0.040272 -0.001981 -0.003264 0.003046 0.004354 0.042281 -0.010120 -0.004979 0.015098 1.892933 1.849792 0.064129 0.057195 1.483613 0.204965 2.345392 0.000001 33 H 32.326600 5.622925 11.480198 0.131701 1.273623 0.96347680E+01 0.97713021E+02 1.852390 1.750552 -1.115986 2.360401 0.996873 3.375400 9.176115 0.506355 1.192724 -0.731665 0.034173 -0.020325 -0.006393 0.040272 -0.009788 -0.004684 0.001804 0.002669 -0.025643 -0.010120 -0.004979 0.015098 1.892933 2.311512 -0.191273 -0.075789 1.916749 0.091557 1.450538 0.000001 34 H 36.429545 24.661091 19.917154 0.131700 1.273779 0.96362683E+01 0.97732439E+02 1.852580 1.750720 -1.116010 2.360389 0.996872 3.375554 9.176853 0.506315 1.192767 -0.731656 0.006515 -0.003165 0.039614 0.040271 0.002877 0.004269 0.001306 0.001252 0.042280 -0.010121 -0.004977 0.015098 1.893133 1.519758 0.126521 0.148930 1.813981 -0.152042 2.345661 0.000001 35 H 28.278200 12.697943 1.474612 0.131701 1.273621 0.96348089E+01 0.97714100E+02 1.852437 1.750595 -1.115982 2.360403 0.996873 3.375418 9.176367 0.506329 1.192778 -0.731653 -0.034173 -0.012802 -0.017033 0.040272 0.007679 0.007666 0.005014 0.011745 0.001590 -0.010121 -0.004978 0.015098 1.892982 2.311575 0.135215 0.155072 1.559923 0.217737 1.807449 0.000001 36 H 24.175255 26.998436 16.611649 0.131701 1.273834 0.96368252E+01 0.97740039E+02 1.852696 1.750823 -1.115983 2.360403 0.996873 3.375529 9.177042 0.506274 1.192838 -0.731641 -0.006517 0.036294 -0.016190 0.040272 -0.004989 -0.001290 -0.005827 -0.018918 -0.018221 -0.010124 -0.004977 0.015101 1.893255 1.519842 -0.182605 -0.069651 2.191171 -0.285373 1.968752 0.000001 37 H 24.175255 7.991761 8.130157 0.131700 1.273780 0.96362723E+01 0.97732488E+02 1.852580 1.750720 -1.116010 2.360389 0.996872 3.375554 9.176853 0.506315 1.192767 -0.731656 -0.006515 -0.036293 0.016189 0.040271 0.004984 0.001290 -0.005825 -0.018916 -0.018225 -0.010121 -0.004977 0.015098 1.893133 1.519758 0.182586 0.069642 2.191021 -0.285346 1.968621 0.000001 38 H 28.278200 22.292254 23.267194 0.131701 1.273620 0.96347411E+01 0.97712662E+02 1.852385 1.750548 -1.115986 2.360401 0.996873 3.375398 9.176100 0.506356 1.192722 -0.731666 -0.034173 0.012802 0.017032 0.040272 -0.007679 -0.007667 0.005013 0.011746 0.001586 -0.010120 -0.004979 0.015098 1.892928 2.311505 -0.135212 -0.155071 1.559883 0.217727 1.807397 0.000001 39 H 36.429545 10.329106 4.824652 0.131701 1.273833 0.96368178E+01 0.97739944E+02 1.852695 1.750822 -1.115983 2.360403 0.996873 3.375529 9.177041 0.506275 1.192838 -0.731641 0.006517 0.003166 -0.039615 0.040272 -0.002879 -0.004274 0.001304 0.001251 0.042285 -0.010124 -0.004977 0.015101 1.893254 1.519841 -0.126535 -0.148945 1.814096 -0.152057 2.345825 0.000001 40 H 32.326600 29.367272 13.261608 0.131701 1.273618 0.96347794E+01 0.97713715E+02 1.852433 1.750591 -1.115982 2.360403 0.996873 3.375416 9.176354 0.506330 1.192776 -0.731653 0.034173 0.020326 0.006392 0.040272 0.009788 0.004684 0.001805 0.002667 -0.025645 -0.010121 -0.004978 0.015098 1.892978 2.311570 0.191274 0.075791 1.916798 0.091561 1.450567 0.000001 41 H 27.160041 13.343511 23.267194 0.131701 1.273835 0.96368294E+01 0.97740093E+02 1.852697 1.750823 -1.115984 2.360403 0.996873 3.375529 9.177043 0.506274 1.192839 -0.731641 0.006000 -0.035995 0.017033 0.040272 -0.001250 -0.000511 -0.009148 -0.019175 0.001595 -0.010124 -0.004977 0.015101 1.893256 1.630951 -0.257929 -0.111059 2.241113 -0.243217 1.807704 0.000001 42 H 41.596104 16.940504 8.130157 0.131701 1.273618 0.96347791E+01 0.97713711E+02 1.852433 1.750591 -1.115982 2.360403 0.996873 3.375416 9.176354 0.506330 1.192776 -0.731653 0.034689 0.012504 0.016190 0.040272 0.005698 0.004401 0.004029 0.018093 -0.018226 -0.010121 -0.004978 0.015098 1.892978 2.181139 0.199346 0.212269 1.529343 0.202957 1.968451 0.000001 43 H 19.008696 13.312020 13.261608 0.131700 1.273779 0.96362692E+01 0.97732453E+02 1.852580 1.750720 -1.116010 2.360389 0.996872 3.375554 9.176854 0.506315 1.192767 -0.731656 -0.034688 0.019431 0.006393 0.040271 -0.006048 -0.003907 0.003155 0.015617 -0.025644 -0.010121 -0.004977 0.015098 1.893133 2.181330 -0.266612 -0.117204 2.047408 0.019858 1.450662 0.000001 44 H 33.444759 26.384358 4.824652 0.131701 1.273622 0.96347631E+01 0.97712963E+02 1.852390 1.750552 -1.115986 2.360401 0.996873 3.375399 9.176113 0.506354 1.192725 -0.731665 -0.005999 0.004059 -0.039615 0.040272 0.000895 0.001006 -0.004350 -0.005608 0.042281 -0.010120 -0.004978 0.015098 1.892933 1.630695 0.190625 0.206102 1.702710 -0.052950 2.345393 0.000001 45 H 39.571904 9.806003 13.261608 0.131701 1.273620 0.96347404E+01 0.97712657E+02 1.852385 1.750548 -1.115986 2.360401 0.996873 3.375398 9.176101 0.506356 1.192723 -0.731666 0.000516 -0.039758 0.006393 0.040272 -0.003738 -0.000780 -0.004959 -0.018288 -0.025643 -0.010120 -0.004979 0.015098 1.892928 1.849788 0.075300 0.041396 2.378462 -0.111414 1.450535 0.000001 46 H 21.032896 15.771831 4.824652 0.131700 1.273779 0.96362659E+01 0.97732414E+02 1.852580 1.750720 -1.116010 2.360389 0.996872 3.375553 9.176852 0.506315 1.192768 -0.731656 -0.000516 -0.007225 -0.039614 0.040271 0.001981 0.003265 0.003044 0.004358 0.042280 -0.010121 -0.004977 0.015098 1.893133 1.849996 -0.064142 -0.057208 1.483744 0.204999 2.345661 0.000001 47 H 35.468959 16.849529 23.267194 0.131701 1.273618 0.96347789E+01 0.97713705E+02 1.852432 1.750591 -1.115982 2.360403 0.996873 3.375416 9.176353 0.506330 1.192776 -0.731653 0.028174 0.023194 0.017033 0.040272 0.008925 0.008176 0.004132 0.007428 0.001590 -0.010121 -0.004978 0.015098 1.892978 1.864931 0.393081 0.266101 2.006557 0.025428 1.807445 0.000001 48 H 25.135841 27.553031 8.130157 0.131701 1.273834 0.96368228E+01 0.97740009E+02 1.852696 1.750822 -1.115983 2.360403 0.996873 3.375529 9.177042 0.506274 1.192838 -0.731641 -0.028173 0.023791 0.016190 0.040272 -0.010686 -0.005691 0.001797 0.000818 -0.018221 -0.010124 -0.004977 0.015101 1.893255 1.865198 -0.381997 -0.281966 1.845815 0.082368 1.968752 0.000001 49 H 19.008696 16.940504 8.130157 0.131700 1.273779 0.96362692E+01 0.97732451E+02 1.852580 1.750720 -1.116010 2.360389 0.996872 3.375554 9.176853 0.506315 1.192767 -0.731656 -0.034688 0.012505 0.016189 0.040271 -0.005699 -0.004400 0.004030 0.018090 -0.018225 -0.010121 -0.004977 0.015098 1.893133 2.181329 -0.199372 -0.212296 1.529449 0.202984 1.968621 0.000001 50 H 33.444759 13.343511 23.267194 0.131701 1.273621 0.96347482E+01 0.97712752E+02 1.852386 1.750549 -1.115986 2.360401 0.996873 3.375398 9.176101 0.506356 1.192723 -0.731666 -0.005999 -0.035996 0.017032 0.040272 0.001247 0.000508 -0.009146 -0.019173 0.001586 -0.010120 -0.004979 0.015098 1.892929 1.630692 0.257856 0.111021 2.240698 -0.243159 1.807397 0.000001 51 H 27.160041 26.384358 4.824652 0.131701 1.273836 0.96368444E+01 0.97740294E+02 1.852699 1.750825 -1.115983 2.360403 0.996873 3.375531 9.177054 0.506274 1.192840 -0.731640 0.006000 0.004061 -0.039615 0.040272 -0.000898 -0.001008 -0.004353 -0.005612 0.042285 -0.010124 -0.004977 0.015101 1.893258 1.630953 -0.190685 -0.206159 1.702991 -0.052961 2.345831 0.000001 52 H 41.596104 13.312020 13.261608 0.131701 1.273621 0.96348059E+01 0.97714066E+02 1.852437 1.750595 -1.115982 2.360403 0.996873 3.375418 9.176368 0.506329 1.192778 -0.731653 0.034689 0.019432 0.006392 0.040272 0.006048 0.003905 0.003155 0.015619 -0.025645 -0.010121 -0.004978 0.015098 1.892982 2.181145 0.266579 0.117190 2.047232 0.019857 1.450569 0.000001 53 H 25.135841 16.849529 23.267194 0.131701 1.273833 0.96368143E+01 0.97739903E+02 1.852696 1.750822 -1.115983 2.360403 0.996873 3.375528 9.177039 0.506274 1.192839 -0.731641 -0.028173 0.023194 0.017033 0.040272 -0.008928 -0.008178 0.004132 0.007423 0.001595 -0.010124 -0.004977 0.015101 1.893254 1.865198 -0.393172 -0.266161 2.006863 0.025428 1.807703 0.000001 54 H 35.468959 27.553031 8.130157 0.131701 1.273619 0.96347819E+01 0.97713743E+02 1.852433 1.750591 -1.115982 2.360403 0.996873 3.375416 9.176353 0.506330 1.192776 -0.731653 0.028174 0.023790 0.016190 0.040272 0.010683 0.005690 0.001797 0.000823 -0.018226 -0.010121 -0.004978 0.015098 1.892978 1.864931 0.381909 0.281900 1.845551 0.082352 1.968451 0.000001 55 H 21.032896 9.806003 13.261608 0.131700 1.273779 0.96362660E+01 0.97732408E+02 1.852579 1.750719 -1.116010 2.360389 0.996872 3.375554 9.176852 0.506315 1.192767 -0.731656 -0.000516 -0.039757 0.006393 0.040271 0.003739 0.000779 -0.004961 -0.018284 -0.025644 -0.010121 -0.004977 0.015098 1.893133 1.849995 -0.075317 -0.041404 2.378741 -0.111431 1.450662 0.000001 56 H 39.571904 15.771831 4.824652 0.131701 1.273620 0.96347383E+01 0.97712625E+02 1.852385 1.750548 -1.115986 2.360401 0.996873 3.375398 9.176099 0.506356 1.192722 -0.731666 0.000516 -0.007225 -0.039615 0.040272 -0.001981 -0.003264 0.003046 0.004354 0.042281 -0.010120 -0.004979 0.015098 1.892928 1.849787 0.064128 0.057195 1.483610 0.204964 2.345386 0.000001 57 H 28.278200 29.367272 13.261608 0.131701 1.273620 0.96347385E+01 0.97712630E+02 1.852385 1.750548 -1.115986 2.360401 0.996873 3.375398 9.176100 0.506356 1.192722 -0.731666 -0.034173 0.020325 0.006393 0.040272 -0.009788 -0.004684 0.001804 0.002669 -0.025643 -0.010120 -0.004979 0.015098 1.892928 2.311505 -0.191272 -0.075789 1.916744 0.091557 1.450535 0.000001 58 H 24.175255 10.329106 4.824652 0.131700 1.273779 0.96362635E+01 0.97732381E+02 1.852580 1.750719 -1.116010 2.360389 0.996872 3.375553 9.176851 0.506315 1.192767 -0.731656 -0.006515 0.003165 -0.039614 0.040271 0.002877 0.004269 0.001306 0.001252 0.042280 -0.010121 -0.004977 0.015098 1.893133 1.519758 0.126521 0.148930 1.813980 -0.152042 2.345661 0.000001 59 H 32.326600 22.292254 23.267194 0.131701 1.273619 0.96347835E+01 0.97713765E+02 1.852433 1.750591 -1.115982 2.360403 0.996873 3.375416 9.176354 0.506330 1.192776 -0.731653 0.034173 0.012802 0.017033 0.040272 0.007679 0.007666 0.005014 0.011745 0.001590 -0.010121 -0.004978 0.015098 1.892978 2.311569 0.135215 0.155072 1.559920 0.217736 1.807446 0.000001 60 H 36.429545 7.991761 8.130157 0.131701 1.273834 0.96368231E+01 0.97740010E+02 1.852696 1.750822 -1.115983 2.360403 0.996873 3.375529 9.177041 0.506275 1.192838 -0.731641 0.006517 -0.036294 0.016190 0.040272 -0.004989 -0.001290 -0.005827 -0.018918 -0.018221 -0.010124 -0.004977 0.015101 1.893255 1.519841 -0.182605 -0.069651 2.191171 -0.285373 1.968752 0.000001 61 H 36.429545 26.998436 16.611649 0.131700 1.273780 0.96362737E+01 0.97732506E+02 1.852580 1.750720 -1.116010 2.360389 0.996872 3.375554 9.176853 0.506315 1.192767 -0.731656 0.006515 0.036293 -0.016189 0.040271 0.004984 0.001290 -0.005825 -0.018916 -0.018225 -0.010121 -0.004977 0.015098 1.893134 1.519758 0.182586 0.069642 2.191021 -0.285346 1.968622 0.000001 62 H 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1.858244 -1.038466 2.394323 0.997586 3.424631 9.450369 0.484618 1.214258 -0.727959 -0.031302 0.018072 0.001411 0.036171 -0.005262 -0.000464 0.000267 0.006077 -0.040113 -0.013382 0.000609 0.012773 2.038501 2.466904 -0.276841 0.021095 2.147229 -0.012179 1.501370 0.000002 104 H 47.450528 19.568268 22.138968 0.124441 1.391988 0.10666102E+02 0.11102587E+03 1.985066 1.858472 -1.038486 2.394314 0.997585 3.424816 9.451351 0.484563 1.214332 -0.727942 0.031301 0.007353 0.016568 0.036170 0.002188 0.004807 0.005556 0.021036 0.004769 -0.013382 0.000610 0.012771 2.038778 2.467264 0.072404 0.268088 1.565654 0.193545 2.083416 0.000002 105 H 47.450528 27.395575 11.069484 0.124441 1.391988 0.10666102E+02 0.11102587E+03 1.985066 1.858472 -1.038486 2.394314 0.997585 3.424816 9.451351 0.484563 1.214332 -0.727942 0.031301 0.018071 0.001410 0.036170 0.005261 0.000461 0.000266 0.006075 -0.040113 -0.013382 0.000610 0.012771 2.038778 2.467264 0.276891 -0.021100 2.147538 -0.012182 1.501533 0.000002 106 H 38.674953 27.850447 22.138968 0.124442 1.391787 0.10664145E+02 0.11099962E+03 1.984805 1.858244 -1.038466 2.394323 0.997586 3.424631 9.450369 0.484618 1.214258 -0.727959 -0.009282 -0.030785 0.016568 0.036171 0.008013 0.002408 -0.006940 -0.014314 0.004766 -0.013382 0.000609 0.012773 2.038501 1.728140 0.354133 0.033557 2.304241 -0.328880 2.083121 0.000002 107 H 43.456672 19.568268 22.138968 0.124442 1.391788 0.10664148E+02 0.11099966E+03 1.984806 1.858244 -1.038466 2.394323 0.997586 3.424631 9.450369 0.484618 1.214257 -0.727959 -0.031302 0.007354 0.016568 0.036171 -0.002191 -0.004806 0.005556 0.021036 0.004766 -0.013382 0.000609 0.012773 2.038501 2.466905 -0.072393 -0.268040 1.565477 0.193501 2.083122 0.000002 108 H 52.232247 30.156301 18.877998 0.124442 1.392168 0.10667829E+02 0.11104925E+03 1.985348 1.858712 -1.038468 2.394323 0.997586 3.424819 9.451843 0.484493 1.214449 -0.727919 0.009282 0.005359 -0.034547 0.036171 -0.004947 -0.006756 -0.003901 -0.005712 0.030589 -0.013391 0.000614 0.012776 2.039079 1.728579 -0.149758 -0.322836 1.901504 -0.186389 2.487152 0.000002 109 H 21.929847 4.833896 5.863808 0.124442 1.391787 0.10664141E+02 0.11099956E+03 1.984804 1.858244 -1.038466 2.394323 0.997586 3.424631 9.450367 0.484619 1.214257 -0.727959 0.009282 -0.005359 0.034547 0.036171 0.004941 0.006752 -0.003898 -0.005708 0.030583 -0.013382 0.000609 0.012773 2.038500 1.728139 0.149682 0.322694 1.900976 -0.186304 2.486384 0.000002 110 H 13.154272 15.421929 2.602838 0.124441 1.391988 0.10666100E+02 0.11102584E+03 1.985066 1.858471 -1.038486 2.394314 0.997585 3.424816 9.451349 0.484563 1.214331 -0.727942 -0.031301 -0.007353 -0.016568 0.036170 0.002188 0.004807 0.005556 0.021036 0.004769 -0.013382 0.000610 0.012771 2.038778 2.467264 0.072404 0.268088 1.565654 0.193545 2.083415 0.000002 111 H 8.372553 7.139750 2.602838 0.124442 1.392169 0.10667831E+02 0.11104929E+03 1.985349 1.858712 -1.038468 2.394323 0.997586 3.424819 9.451844 0.484492 1.214450 -0.727919 -0.009282 0.030784 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7.594622 13.672322 0.124441 1.391988 0.10666103E+02 0.11102588E+03 1.985066 1.858471 -1.038486 2.394314 0.997585 3.424816 9.451350 0.484563 1.214332 -0.727942 -0.031301 -0.018071 -0.001410 0.036170 0.005261 0.000461 0.000266 0.006075 -0.040113 -0.013382 0.000610 0.012771 2.038778 2.467264 0.276891 -0.021100 2.147538 -0.012182 1.501533 0.000002 118 H 17.148128 15.421929 2.602838 0.124442 1.391787 0.10664146E+02 0.11099962E+03 1.984805 1.858244 -1.038466 2.394323 0.997586 3.424631 9.450368 0.484618 1.214257 -0.727959 0.031302 -0.007354 -0.016568 0.036171 -0.002191 -0.004806 0.005556 0.021036 0.004766 -0.013382 0.000609 0.012773 2.038501 2.466904 -0.072393 -0.268039 1.565477 0.193501 2.083121 0.000002 119 H 21.929847 7.139750 2.602838 0.124442 1.391787 0.10664146E+02 0.11099962E+03 1.984805 1.858244 -1.038466 2.394323 0.997586 3.424631 9.450368 0.484618 1.214257 -0.727959 0.009282 0.030785 -0.016568 0.036171 0.008013 0.002408 -0.006940 -0.014314 0.004766 -0.013382 0.000609 0.012773 2.038501 1.728140 0.354133 0.033557 2.304241 -0.328880 2.083121 0.000002 120 H 8.372553 4.833896 5.863808 0.124442 1.392168 0.10667829E+02 0.11104925E+03 1.985348 1.858712 -1.038468 2.394323 0.997586 3.424819 9.451843 0.484493 1.214449 -0.727919 -0.009282 -0.005359 0.034547 0.036171 -0.004947 -0.006756 -0.003901 -0.005712 0.030589 -0.013391 0.000614 0.012776 2.039079 1.728579 -0.149758 -0.322836 1.901504 -0.186389 2.487152 0.000002 121 C 39.607358 17.949096 14.858197 0.639506 22.861180 0.24274875E+03 0.49832504E+04 7.566817 5.570297 -0.069349 2.047815 0.999441 21.638171 60.072545 0.622471 0.479326 -1.017124 0.001155 -0.013834 -0.061781 0.063322 -0.003967 0.001038 -0.040144 -0.137542 -0.250548 -0.091494 -0.027127 0.118621 9.893105 7.338599 -0.068258 -0.187631 5.347466 3.145636 16.993250 0.000000 122 C 39.592207 18.288851 16.313510 -0.022941 41.518871 0.41898546E+03 0.96606684E+04 10.325508 6.715606 0.059763 2.025268 0.999241 26.756951 73.679624 0.658105 0.403648 -1.083525 0.000892 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10.325400 6.715566 0.059767 2.025269 0.999241 26.756830 73.678939 0.658111 0.403645 -1.083528 -0.029434 -0.029338 -0.021838 0.046947 -0.006782 -0.004910 -0.006194 -0.001374 0.026062 -0.013868 0.002317 0.011550 14.890989 14.252907 7.839357 6.563747 16.459013 2.040680 13.961048 -0.000000 126 C 26.972772 20.809370 1.876419 -0.142060 37.908051 0.43459160E+03 0.10243037E+05 9.953435 7.019813 0.021596 1.979912 0.999546 29.662021 86.113405 0.611164 0.425208 -1.055895 0.002506 -0.000746 0.011151 0.011453 -0.022106 -0.032327 -0.010392 0.002758 -0.032412 -0.045360 0.008968 0.036391 13.310150 11.993310 3.585394 7.926406 10.688576 1.244608 17.248565 0.000001 127 C 32.071151 10.647692 18.925255 0.639506 22.861556 0.24275222E+03 0.49833428E+04 7.566934 5.570359 -0.069373 2.047806 0.999441 21.638268 60.073080 0.622464 0.479330 -1.017122 -0.042459 0.037678 0.028058 0.063322 0.083801 0.063098 0.017383 0.025167 -0.038561 -0.091493 -0.027125 0.118618 9.893309 10.145810 -5.273067 -3.867950 10.421857 2.344153 9.112260 0.000000 128 C 33.063252 9.743895 18.267618 -0.022940 41.520637 0.41900277E+03 0.96611735E+04 10.325822 6.715764 0.059746 2.025262 0.999241 26.757124 73.680658 0.658094 0.403650 -1.083523 0.029433 -0.030370 -0.020382 0.046948 0.006886 0.004755 -0.008698 -0.008451 0.004825 -0.013863 0.002313 0.011550 14.891738 14.253620 -8.802022 -5.203362 15.522089 2.372347 14.899506 -0.000000 129 C 33.632028 8.705561 18.993790 -0.142062 37.908551 0.43459323E+03 0.10243124E+05 9.953578 7.019841 0.021583 1.979908 0.999546 29.662378 86.115703 0.611158 0.425209 -1.055890 -0.002508 0.010261 -0.004422 0.011452 0.037836 0.010057 -0.003431 0.022470 0.026721 -0.045350 0.008973 0.036377 13.310414 11.993485 -8.668367 -0.738281 17.302218 -1.093603 10.635540 0.000001 130 C 20.997442 19.991474 11.969838 0.639507 22.861253 0.24274951E+03 0.49832709E+04 7.566848 5.570315 -0.069347 2.047816 0.999441 21.638169 60.072608 0.622469 0.479328 -1.017123 -0.001156 -0.062859 0.007551 0.063322 0.000341 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0.344197 -1.154322 0.004025 -0.018874 0.027548 0.033635 0.024043 0.041821 -0.041793 0.003405 -0.125915 -0.084765 0.039386 0.045379 9.112065 5.931342 -0.094367 -0.592812 7.610134 -3.380446 13.794721 -0.000002 504 O 35.212601 8.296875 14.303980 -0.587781 31.390956 0.46798958E+03 0.10835695E+05 7.785774 6.552379 0.540430 2.216829 0.999112 27.271496 69.697620 0.768940 0.344028 -1.154485 -0.015550 0.014424 0.025500 0.033168 0.011947 -0.011088 0.064155 0.044591 -0.124410 -0.090621 0.042263 0.048358 9.192756 7.118140 -0.930640 -3.256663 6.498944 1.500449 13.961186 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000153 The total net atomic charge of the unit cell is 0.000009 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= 3826984 The rms potential error without charges in kcal/mol is= 6.14073 The rms potential error with partial charges in kcal/mol is= 1.36162 The RRMSE value at monopole order= 0.22174 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.36527 The RRMSE value at monopole order with cloud penetration is= 0.22233 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32155 The RRMSE value at dipole order= 0.05236 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31107 The RRMSE value at dipole order with cloud penetration= 0.05066 ****************************************************** 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.