444 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 22.072000 0.000000 0.000000 }, { 0.000000 22.072000 0.000000 }, { 0.000000 0.000000 22.072000 }] Zn 13.078543 20.029457 13.078543 1.012485 Zn 20.029457 13.078543 13.078543 1.012485 Zn 20.029457 20.029457 20.029457 1.012485 Zn 13.078543 13.078543 20.029457 1.012485 Zn 8.993457 2.042543 8.993457 1.012485 Zn 2.042543 8.993457 8.993457 1.012485 Zn 2.042543 2.042543 2.042543 1.012485 Zn 8.993457 8.993457 2.042543 1.012485 Zn 11.036000 0.000000 11.036000 1.071080 Zn 0.000000 11.036000 11.036000 1.071080 Zn 0.000000 0.000000 0.000000 1.071080 Zn 11.036000 11.036000 0.000000 1.071080 H 11.821763 16.498820 11.113252 0.140816 H 9.846319 15.313554 7.824524 0.124496 H 9.669743 17.522961 7.186643 0.105270 H 10.616632 19.191604 8.420468 0.122205 H 9.486546 13.446262 9.272447 0.100570 H 10.813073 13.203470 8.449162 0.097824 H 21.286237 16.609180 11.113252 0.140816 H 1.189681 17.794446 7.824524 0.124496 H 1.366257 15.585039 7.186643 0.105270 H 0.419368 13.916396 8.420468 0.122205 H 1.549454 19.661738 9.272447 0.100570 H 0.222927 19.904530 8.449162 0.097824 H 21.286237 16.498820 21.994748 0.140816 H 1.189681 15.313554 3.211476 0.124496 H 1.366257 17.522961 3.849357 0.105270 H 0.419368 19.191604 2.615532 0.122205 H 1.549454 13.446262 1.763553 0.100570 H 0.222927 13.203470 2.586838 0.097824 H 11.821763 16.609180 21.994748 0.140816 H 9.846319 17.794446 3.211476 0.124496 H 9.669743 15.585039 3.849357 0.105270 H 10.616632 13.916396 2.615532 0.122205 H 9.486546 19.661738 1.763553 0.100570 H 10.813073 19.904530 2.586838 0.097824 H 11.113252 11.821763 16.498820 0.140816 H 7.824524 9.846319 15.313554 0.124496 H 7.186643 9.669743 17.522961 0.105270 H 8.420468 10.616632 19.191604 0.122204 H 9.272447 9.486546 13.446262 0.100570 H 8.449162 10.813073 13.203470 0.097824 H 11.113252 21.286237 16.609180 0.140816 H 7.824524 1.189681 17.794446 0.124496 H 7.186643 1.366257 15.585039 0.105270 H 8.420468 0.419368 13.916396 0.122205 H 9.272447 1.549454 19.661738 0.100570 H 8.449162 0.222927 19.904530 0.097824 H 21.994748 21.286237 16.498820 0.140816 H 3.211476 1.189681 15.313554 0.124496 H 3.849357 1.366257 17.522961 0.105270 H 2.615532 0.419368 19.191604 0.122205 H 1.763553 1.549454 13.446262 0.100570 H 2.586838 0.222927 13.203470 0.097824 H 21.994748 11.821763 16.609180 0.140816 H 3.211476 9.846319 17.794446 0.124496 H 3.849357 9.669743 15.585039 0.105270 H 2.615532 10.616632 13.916396 0.122205 H 1.763553 9.486546 19.661738 0.100570 H 2.586838 10.813073 19.904530 0.097824 H 16.498820 11.113252 11.821763 0.140816 H 15.313554 7.824524 9.846319 0.124496 H 17.522961 7.186643 9.669743 0.105270 H 19.191604 8.420468 10.616632 0.122205 H 13.446262 9.272447 9.486546 0.100570 H 13.203470 8.449162 10.813073 0.097824 H 16.609180 11.113252 21.286237 0.140816 H 17.794446 7.824524 1.189681 0.124496 H 15.585039 7.186643 1.366257 0.105270 H 13.916396 8.420468 0.419368 0.122205 H 19.661738 9.272447 1.549454 0.100570 H 19.904530 8.449162 0.222927 0.097824 H 16.498820 21.994748 21.286237 0.140816 H 15.313554 3.211476 1.189681 0.124496 H 17.522961 3.849357 1.366257 0.105270 H 19.191604 2.615532 0.419368 0.122205 H 13.446262 1.763553 1.549454 0.100570 H 13.203470 2.586838 0.222927 0.097824 H 16.609180 21.994748 11.821763 0.140816 H 17.794446 3.211476 9.846319 0.124496 H 15.585039 3.849357 9.669743 0.105270 H 13.916396 2.615532 10.616632 0.122205 H 19.661738 1.763553 9.486546 0.100570 H 19.904530 2.586838 10.813073 0.097824 H 10.250237 5.573180 10.958748 0.140816 H 12.225681 6.758446 14.247476 0.124496 H 12.402257 4.549039 14.885357 0.105270 H 11.455368 2.880396 13.651532 0.122204 H 12.585454 8.625738 12.799553 0.100570 H 11.258927 8.868530 13.622838 0.097824 H 0.785763 5.462820 10.958748 0.140816 H 20.882319 4.277554 14.247476 0.124496 H 20.705743 6.486961 14.885357 0.105270 H 21.652632 8.155604 13.651532 0.122205 H 20.522546 2.410262 12.799553 0.100570 H 21.849073 2.167470 13.622838 0.097824 H 0.785763 5.573180 0.077252 0.140816 H 20.882319 6.758446 18.860524 0.124496 H 20.705743 4.549039 18.222643 0.105270 H 21.652632 2.880396 19.456468 0.122205 H 20.522546 8.625738 20.308447 0.100570 H 21.849073 8.868530 19.485162 0.097824 H 10.250237 5.462820 0.077252 0.140816 H 12.225681 4.277554 18.860524 0.124496 H 12.402257 6.486961 18.222643 0.105270 H 11.455368 8.155604 19.456468 0.122205 H 12.585454 2.410262 20.308447 0.100570 H 11.258927 2.167470 19.485162 0.097824 H 10.958748 10.250237 5.573180 0.140816 H 14.247476 12.225681 6.758446 0.124496 H 14.885357 12.402257 4.549039 0.105270 H 13.651532 11.455368 2.880396 0.122205 H 12.799553 12.585454 8.625738 0.100570 H 13.622838 11.258927 8.868530 0.097824 H 10.958748 0.785763 5.462820 0.140816 H 14.247476 20.882319 4.277554 0.124496 H 14.885357 20.705743 6.486961 0.105270 H 13.651532 21.652632 8.155604 0.122205 H 12.799553 20.522546 2.410262 0.100570 H 13.622838 21.849073 2.167470 0.097824 H 0.077252 0.785763 5.573180 0.140816 H 18.860524 20.882319 6.758446 0.124496 H 18.222643 20.705743 4.549039 0.105270 H 19.456468 21.652632 2.880396 0.122205 H 20.308447 20.522546 8.625738 0.100570 H 19.485162 21.849073 8.868530 0.097824 H 0.077252 10.250237 5.462820 0.140816 H 18.860524 12.225681 4.277554 0.124496 H 18.222643 12.402257 6.486961 0.105270 H 19.456468 11.455368 8.155604 0.122205 H 20.308447 12.585454 2.410262 0.100570 H 19.485162 11.258927 2.167470 0.097824 H 5.573180 10.958748 10.250237 0.140816 H 6.758446 14.247476 12.225681 0.124496 H 4.549039 14.885357 12.402257 0.105270 H 2.880396 13.651532 11.455368 0.122205 H 8.625738 12.799553 12.585454 0.100570 H 8.868530 13.622838 11.258927 0.097824 H 5.462820 10.958748 0.785763 0.140816 H 4.277554 14.247476 20.882319 0.124496 H 6.486961 14.885357 20.705743 0.105270 H 8.155604 13.651532 21.652632 0.122205 H 2.410262 12.799553 20.522546 0.100570 H 2.167470 13.622838 21.849073 0.097824 H 5.573180 0.077252 0.785763 0.140816 H 6.758446 18.860524 20.882319 0.124496 H 4.549039 18.222643 20.705743 0.105270 H 2.880396 19.456468 21.652632 0.122205 H 8.625738 20.308447 20.522546 0.100570 H 8.868530 19.485162 21.849073 0.097824 H 5.462820 0.077252 10.250237 0.140816 H 4.277554 18.860524 12.225681 0.124496 H 6.486961 18.222643 12.402257 0.105270 H 8.155604 19.456468 11.455368 0.122204 H 2.410262 20.308447 12.585454 0.100570 H 2.167470 19.485162 11.258927 0.097824 C 11.294905 17.991108 9.909887 0.000204 C 11.400629 16.700779 10.309610 -0.237016 C 10.877744 15.670237 9.515460 0.264879 C 10.219336 15.982335 8.349838 -0.251025 C 10.122219 17.308862 7.972406 -0.062097 C 10.665190 18.308945 8.711818 -0.133906 C 11.844277 19.082127 10.781289 0.625968 C 10.445795 13.315596 9.341091 -0.061976 C 10.768046 12.121942 10.211169 0.012852 C 21.813095 15.116892 9.909887 0.000204 C 21.707371 16.407221 10.309610 -0.237016 C 0.158256 17.437763 9.515460 0.264879 C 0.816664 17.125665 8.349838 -0.251025 C 0.913781 15.799138 7.972406 -0.062097 C 0.370810 14.799055 8.711818 -0.133906 C 21.263723 14.025873 10.781289 0.625968 C 0.590205 19.792404 9.341091 -0.061976 C 0.267954 20.986058 10.211169 0.012852 C 21.813095 17.991108 1.126113 0.000204 C 21.707371 16.700779 0.726390 -0.237016 C 0.158256 15.670237 1.520540 0.264879 C 0.816664 15.982335 2.686162 -0.251025 C 0.913781 17.308862 3.063594 -0.062097 C 0.370810 18.308945 2.324182 -0.133906 C 21.263723 19.082127 0.254711 0.625968 C 0.590205 13.315596 1.694909 -0.061976 C 0.267954 12.121942 0.824831 0.012852 C 11.294905 15.116892 1.126113 0.000204 C 11.400629 16.407221 0.726390 -0.237016 C 10.877744 17.437763 1.520540 0.264879 C 10.219336 17.125665 2.686162 -0.251025 C 10.122219 15.799138 3.063594 -0.062097 C 10.665190 14.799055 2.324182 -0.133906 C 11.844277 14.025873 0.254711 0.625968 C 10.445795 19.792404 1.694909 -0.061976 C 10.768046 20.986058 0.824831 0.012852 C 9.909887 11.294905 17.991108 0.000204 C 10.309610 11.400629 16.700779 -0.237016 C 9.515460 10.877744 15.670237 0.264879 C 8.349838 10.219336 15.982335 -0.251025 C 7.972406 10.122219 17.308862 -0.062097 C 8.711818 10.665190 18.308945 -0.133906 C 10.781289 11.844277 19.082127 0.625968 C 9.341091 10.445795 13.315596 -0.061976 C 10.211169 10.768046 12.121942 0.012852 C 9.909887 21.813095 15.116892 0.000204 C 10.309610 21.707371 16.407221 -0.237016 C 9.515460 0.158256 17.437763 0.264879 C 8.349838 0.816664 17.125665 -0.251025 C 7.972406 0.913781 15.799138 -0.062097 C 8.711818 0.370810 14.799055 -0.133906 C 10.781289 21.263723 14.025873 0.625968 C 9.341091 0.590205 19.792404 -0.061976 C 10.211169 0.267954 20.986058 0.012852 C 1.126113 21.813095 17.991108 0.000204 C 0.726390 21.707371 16.700779 -0.237016 C 1.520540 0.158256 15.670237 0.264879 C 2.686162 0.816664 15.982335 -0.251025 C 3.063594 0.913781 17.308862 -0.062097 C 2.324182 0.370810 18.308945 -0.133906 C 0.254711 21.263723 19.082127 0.625968 C 1.694909 0.590205 13.315596 -0.061976 C 0.824831 0.267954 12.121942 0.012852 C 1.126113 11.294905 15.116892 0.000204 C 0.726390 11.400629 16.407221 -0.237016 C 1.520540 10.877744 17.437763 0.264879 C 2.686162 10.219336 17.125665 -0.251025 C 3.063594 10.122219 15.799138 -0.062097 C 2.324182 10.665190 14.799055 -0.133906 C 0.254711 11.844277 14.025873 0.625968 C 1.694909 10.445795 19.792404 -0.061976 C 0.824831 10.768046 20.986058 0.012852 C 17.991108 9.909887 11.294905 0.000204 C 16.700779 10.309610 11.400629 -0.237016 C 15.670237 9.515460 10.877744 0.264879 C 15.982335 8.349838 10.219336 -0.251025 C 17.308862 7.972406 10.122219 -0.062097 C 18.308945 8.711818 10.665190 -0.133906 C 19.082127 10.781289 11.844277 0.625968 C 13.315596 9.341091 10.445795 -0.061976 C 12.121942 10.211169 10.768046 0.012852 C 15.116892 9.909887 21.813095 0.000204 C 16.407221 10.309610 21.707371 -0.237016 C 17.437763 9.515460 0.158256 0.264879 C 17.125665 8.349838 0.816664 -0.251025 C 15.799138 7.972406 0.913781 -0.062097 C 14.799055 8.711818 0.370810 -0.133906 C 14.025873 10.781289 21.263723 0.625968 C 19.792404 9.341091 0.590205 -0.061976 C 20.986058 10.211169 0.267954 0.012852 C 17.991108 1.126113 21.813095 0.000204 C 16.700779 0.726390 21.707371 -0.237016 C 15.670237 1.520540 0.158256 0.264879 C 15.982335 2.686162 0.816664 -0.251025 C 17.308862 3.063594 0.913781 -0.062097 C 18.308945 2.324182 0.370810 -0.133906 C 19.082127 0.254711 21.263723 0.625968 C 13.315596 1.694909 0.590205 -0.061976 C 12.121942 0.824831 0.267954 0.012852 C 15.116892 1.126113 11.294905 0.000204 C 16.407221 0.726390 11.400629 -0.237016 C 17.437763 1.520540 10.877744 0.264879 C 17.125665 2.686162 10.219336 -0.251025 C 15.799138 3.063594 10.122219 -0.062097 C 14.799055 2.324182 10.665190 -0.133906 C 14.025873 0.254711 11.844277 0.625968 C 19.792404 1.694909 10.445795 -0.061976 C 20.986058 0.824831 10.768046 0.012852 C 10.777095 4.080892 12.162113 0.000204 C 10.671371 5.371221 11.762390 -0.237016 C 11.194256 6.401763 12.556540 0.264879 C 11.852664 6.089665 13.722162 -0.251025 C 11.949781 4.763138 14.099594 -0.062097 C 11.406810 3.763055 13.360182 -0.133906 C 10.227723 2.989873 11.290711 0.625968 C 11.626205 8.756404 12.730909 -0.061976 C 11.303954 9.950058 11.860831 0.012852 C 0.258905 6.955108 12.162113 0.000204 C 0.364629 5.664779 11.762390 -0.237016 C 21.913744 4.634237 12.556540 0.264879 C 21.255336 4.946335 13.722162 -0.251025 C 21.158219 6.272862 14.099594 -0.062097 C 21.701190 7.272945 13.360182 -0.133906 C 0.808277 8.046127 11.290711 0.625968 C 21.481795 2.279596 12.730909 -0.061976 C 21.804046 1.085942 11.860831 0.012852 C 0.258905 4.080892 20.945887 0.000204 C 0.364629 5.371221 21.345610 -0.237016 C 21.913744 6.401763 20.551460 0.264879 C 21.255336 6.089665 19.385838 -0.251025 C 21.158219 4.763138 19.008406 -0.062097 C 21.701190 3.763055 19.747818 -0.133906 C 0.808277 2.989873 21.817289 0.625968 C 21.481795 8.756404 20.377091 -0.061976 C 21.804046 9.950058 21.247169 0.012852 C 10.777095 6.955108 20.945887 0.000204 C 10.671371 5.664779 21.345610 -0.237016 C 11.194256 4.634237 20.551460 0.264879 C 11.852664 4.946335 19.385838 -0.251025 C 11.949781 6.272862 19.008406 -0.062097 C 11.406810 7.272945 19.747818 -0.133906 C 10.227723 8.046127 21.817289 0.625968 C 11.626205 2.279596 20.377091 -0.061976 C 11.303954 1.085942 21.247169 0.012852 C 12.162113 10.777095 4.080892 0.000204 C 11.762390 10.671371 5.371221 -0.237016 C 12.556540 11.194256 6.401763 0.264879 C 13.722162 11.852664 6.089665 -0.251025 C 14.099594 11.949781 4.763138 -0.062097 C 13.360182 11.406810 3.763055 -0.133906 C 11.290711 10.227723 2.989873 0.625968 C 12.730909 11.626205 8.756404 -0.061976 C 11.860831 11.303954 9.950058 0.012852 C 12.162113 0.258905 6.955108 0.000204 C 11.762390 0.364629 5.664779 -0.237016 C 12.556540 21.913744 4.634237 0.264879 C 13.722162 21.255336 4.946335 -0.251025 C 14.099594 21.158219 6.272862 -0.062097 C 13.360182 21.701190 7.272945 -0.133906 C 11.290711 0.808277 8.046127 0.625968 C 12.730909 21.481795 2.279596 -0.061976 C 11.860831 21.804046 1.085942 0.012852 C 20.945887 0.258905 4.080892 0.000204 C 21.345610 0.364629 5.371221 -0.237016 C 20.551460 21.913744 6.401763 0.264879 C 19.385838 21.255336 6.089665 -0.251025 C 19.008406 21.158219 4.763138 -0.062097 C 19.747818 21.701190 3.763055 -0.133906 C 21.817289 0.808277 2.989873 0.625968 C 20.377091 21.481795 8.756404 -0.061976 C 21.247169 21.804046 9.950058 0.012852 C 20.945887 10.777095 6.955108 0.000204 C 21.345610 10.671371 5.664779 -0.237016 C 20.551460 11.194256 4.634237 0.264879 C 19.385838 11.852664 4.946335 -0.251025 C 19.008406 11.949781 6.272862 -0.062097 C 19.747818 11.406810 7.272945 -0.133906 C 21.817289 10.227723 8.046127 0.625968 C 20.377091 11.626205 2.279596 -0.061976 C 21.247169 11.303954 1.085942 0.012852 C 4.080892 12.162113 10.777095 0.000204 C 5.371221 11.762390 10.671371 -0.237016 C 6.401763 12.556540 11.194256 0.264879 C 6.089665 13.722162 11.852664 -0.251025 C 4.763138 14.099594 11.949781 -0.062097 C 3.763055 13.360182 11.406810 -0.133906 C 2.989873 11.290711 10.227723 0.625968 C 8.756404 12.730909 11.626205 -0.061976 C 9.950058 11.860831 11.303954 0.012852 C 6.955108 12.162113 0.258905 0.000204 C 5.664779 11.762390 0.364629 -0.237016 C 4.634237 12.556540 21.913744 0.264879 C 4.946335 13.722162 21.255336 -0.251025 C 6.272862 14.099594 21.158219 -0.062097 C 7.272945 13.360182 21.701190 -0.133906 C 8.046127 11.290711 0.808277 0.625968 C 2.279596 12.730909 21.481795 -0.061976 C 1.085942 11.860831 21.804046 0.012852 C 4.080892 20.945887 0.258905 0.000204 C 5.371221 21.345610 0.364629 -0.237016 C 6.401763 20.551460 21.913744 0.264879 C 6.089665 19.385838 21.255336 -0.251025 C 4.763138 19.008406 21.158219 -0.062097 C 3.763055 19.747818 21.701190 -0.133906 C 2.989873 21.817289 0.808277 0.625968 C 8.756404 20.377091 21.481795 -0.061976 C 9.950058 21.247169 21.804046 0.012852 C 6.955108 20.945887 10.777095 0.000204 C 5.664779 21.345610 10.671371 -0.237016 C 4.634237 20.551460 11.194256 0.264879 C 4.946335 19.385838 11.852664 -0.251025 C 6.272862 19.008406 11.949781 -0.062097 C 7.272945 19.747818 11.406810 -0.133906 C 8.046127 21.817289 10.227723 0.625968 C 2.279596 20.377091 11.626205 -0.061976 C 1.085942 21.247169 11.303954 0.012852 O 11.799250 20.252164 10.385980 -0.567080 O 12.343545 18.710434 11.891511 -0.586715 O 11.066901 14.421845 10.015832 -0.211277 O 21.308750 12.855836 10.385980 -0.567080 O 20.764455 14.397566 11.891511 -0.586715 O -0.030901 18.686155 10.015832 -0.211277 O 21.308750 20.252164 0.650020 -0.567080 O 20.764455 18.710434 21.216489 -0.586715 O -0.030901 14.421845 1.020168 -0.211277 O 11.799250 12.855836 0.650020 -0.567080 O 12.343545 14.397566 21.216489 -0.586715 O 11.066901 18.686155 1.020168 -0.211277 O 10.385980 11.799250 20.252164 -0.567080 O 11.891511 12.343545 18.710434 -0.586715 O 10.015832 11.066901 14.421845 -0.211277 O 10.385980 21.308750 12.855836 -0.567080 O 11.891511 20.764455 14.397566 -0.586715 O 10.015832 -0.030901 18.686155 -0.211277 O 0.650020 21.308750 20.252164 -0.567080 O 21.216489 20.764455 18.710434 -0.586715 O 1.020168 -0.030901 14.421845 -0.211277 O 0.650020 11.799250 12.855836 -0.567080 O 21.216489 12.343545 14.397566 -0.586715 O 1.020168 11.066901 18.686155 -0.211277 O 20.252164 10.385980 11.799250 -0.567080 O 18.710434 11.891511 12.343545 -0.586715 O 14.421845 10.015832 11.066901 -0.211277 O 12.855836 10.385980 21.308750 -0.567080 O 14.397566 11.891511 20.764455 -0.586715 O 18.686155 10.015832 -0.030901 -0.211277 O 20.252164 0.650020 21.308750 -0.567080 O 18.710434 21.216489 20.764455 -0.586715 O 14.421845 1.020168 -0.030901 -0.211277 O 12.855836 0.650020 11.799250 -0.567080 O 14.397566 21.216489 12.343545 -0.586715 O 18.686155 1.020168 11.066901 -0.211277 O 10.272750 1.819836 11.686020 -0.567080 O 9.728455 3.361566 10.180489 -0.586715 O 11.005099 7.650155 12.056168 -0.211277 O 0.763250 9.216164 11.686020 -0.567080 O 1.307545 7.674434 10.180489 -0.586715 O 0.030901 3.385845 12.056168 -0.211277 O 0.763250 1.819836 21.421980 -0.567080 O 1.307545 3.361566 0.855511 -0.586715 O 0.030901 7.650155 21.051832 -0.211277 O 10.272750 9.216164 21.421980 -0.567080 O 9.728455 7.674434 0.855511 -0.586715 O 11.005099 3.385845 21.051832 -0.211277 O 11.686020 10.272750 1.819836 -0.567080 O 10.180489 9.728455 3.361566 -0.586715 O 12.056168 11.005099 7.650155 -0.211277 O 11.686020 0.763250 9.216164 -0.567080 O 10.180489 1.307545 7.674434 -0.586715 O 12.056168 0.030901 3.385845 -0.211277 O 21.421980 0.763250 1.819836 -0.567080 O 0.855511 1.307545 3.361566 -0.586715 O 21.051832 0.030901 7.650155 -0.211277 O 21.421980 10.272750 9.216164 -0.567080 O 0.855511 9.728455 7.674434 -0.586715 O 21.051832 11.005099 3.385845 -0.211277 O 1.819836 11.686020 10.272750 -0.567080 O 3.361566 10.180489 9.728455 -0.586715 O 7.650155 12.056168 11.005099 -0.211277 O 9.216164 11.686020 0.763250 -0.567080 O 7.674434 10.180489 1.307545 -0.586715 O 3.385845 12.056168 0.030901 -0.211277 O 1.819836 21.421980 0.763250 -0.567080 O 3.361566 0.855511 1.307545 -0.586715 O 7.650155 21.051832 0.030901 -0.211277 O 9.216164 21.421980 10.272750 -0.567080 O 7.674434 0.855511 9.728455 -0.586715 O 3.385845 21.051832 11.005099 -0.211277 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 13.078543 20.029457 13.078543 1.012485 67.167002 0.13317930E+04 0.39020429E+05 13.802557 12.171537 0.174095 1.957347 0.998547 42.378691 111.895450 0.501147 0.417143 -1.129226 0.073957 -0.073957 0.073957 0.128098 -0.089306 0.089306 -0.089306 0.000000 0.000000 -0.089306 -0.089306 0.178611 15.516138 15.516138 2.539975 -2.539975 15.516138 2.539975 15.516138 -0.000007 2 Zn 20.029457 13.078543 13.078543 1.012485 67.166990 0.13317927E+04 0.39020418E+05 13.802555 12.171536 0.174095 1.957347 0.998547 42.378689 111.895439 0.501147 0.417143 -1.129226 -0.073957 0.073957 0.073957 0.128098 -0.089306 -0.089306 0.089306 0.000000 0.000000 -0.089306 -0.089306 0.178611 15.516136 15.516136 2.539975 2.539975 15.516136 -2.539975 15.516136 -0.000007 3 Zn 20.029457 20.029457 20.029457 1.012485 67.167002 0.13317929E+04 0.39020428E+05 13.802557 12.171537 0.174095 1.957347 0.998547 42.378691 111.895450 0.501147 0.417143 -1.129226 -0.073957 -0.073957 -0.073957 0.128098 0.089306 0.089306 0.089306 0.000000 0.000000 -0.089306 -0.089306 0.178611 15.516138 15.516138 -2.539975 -2.539975 15.516138 -2.539976 15.516138 -0.000007 4 Zn 13.078543 13.078543 20.029457 1.012485 67.167006 0.13317930E+04 0.39020432E+05 13.802558 12.171538 0.174095 1.957347 0.998547 42.378692 111.895454 0.501147 0.417143 -1.129226 0.073957 0.073957 -0.073957 0.128098 0.089306 -0.089306 -0.089306 -0.000000 0.000000 -0.089306 -0.089306 0.178611 15.516139 15.516139 -2.539975 2.539976 15.516139 2.539975 15.516139 -0.000007 5 Zn 8.993457 2.042543 8.993457 1.012485 67.167004 0.13317930E+04 0.39020430E+05 13.802558 12.171538 0.174095 1.957347 0.998547 42.378691 111.895451 0.501147 0.417143 -1.129226 -0.073957 0.073957 -0.073957 0.128098 -0.089306 0.089306 -0.089306 0.000000 -0.000000 -0.089306 -0.089306 0.178611 15.516138 15.516138 2.539975 -2.539975 15.516138 2.539975 15.516138 -0.000007 6 Zn 2.042543 8.993457 8.993457 1.012485 67.167000 0.13317929E+04 0.39020427E+05 13.802557 12.171537 0.174095 1.957347 0.998547 42.378691 111.895449 0.501147 0.417143 -1.129226 0.073957 -0.073957 -0.073957 0.128098 -0.089306 -0.089306 0.089306 -0.000000 0.000000 -0.089306 -0.089306 0.178611 15.516138 15.516138 2.539975 2.539975 15.516137 -2.539975 15.516138 -0.000007 7 Zn 2.042543 2.042543 2.042543 1.012485 67.166999 0.13317929E+04 0.39020426E+05 13.802557 12.171537 0.174095 1.957347 0.998547 42.378691 111.895448 0.501147 0.417143 -1.129226 0.073957 0.073957 0.073957 0.128098 0.089306 0.089306 0.089306 0.000000 0.000000 -0.089306 -0.089306 0.178611 15.516137 15.516137 -2.539975 -2.539975 15.516137 -2.539975 15.516137 -0.000007 8 Zn 8.993457 8.993457 2.042543 1.012485 67.167004 0.13317930E+04 0.39020430E+05 13.802558 12.171538 0.174095 1.957347 0.998547 42.378692 111.895453 0.501147 0.417143 -1.129226 -0.073957 -0.073957 0.073957 0.128098 0.089306 -0.089306 -0.089306 -0.000000 0.000000 -0.089306 -0.089306 0.178611 15.516138 15.516138 -2.539976 2.539975 15.516138 2.539975 15.516138 -0.000007 9 Zn 11.036000 0.000000 11.036000 1.071080 86.673281 0.14487915E+04 0.43732224E+05 17.756580 13.861074 0.065492 1.897120 0.999779 44.168519 121.801911 0.408029 0.497301 -1.071271 0.000000 0.000000 -0.000000 0.000000 0.070993 -0.070993 0.070993 0.000000 -0.000000 -0.141985 0.070993 0.070993 22.786163 22.786163 1.601346 -1.601346 22.786164 1.601346 22.786163 -0.000000 10 Zn 0.000000 11.036000 11.036000 1.071080 86.673283 0.14487916E+04 0.43732226E+05 17.756580 13.861074 0.065492 1.897120 0.999779 44.168520 121.801914 0.408029 0.497301 -1.071271 -0.000000 0.000000 0.000000 0.000000 0.070993 0.070993 -0.070993 -0.000000 -0.000000 -0.141985 0.070993 0.070993 22.786164 22.786164 1.601346 1.601346 22.786164 -1.601346 22.786164 -0.000000 11 Zn 0.000000 0.000000 0.000000 1.071080 86.673281 0.14487915E+04 0.43732224E+05 17.756580 13.861074 0.065492 1.897120 0.999779 44.168519 121.801911 0.408029 0.497301 -1.071271 -0.000000 -0.000000 0.000000 0.000000 -0.070993 -0.070993 -0.070993 0.000000 -0.000000 -0.141985 0.070993 0.070993 22.786163 22.786163 -1.601346 -1.601346 22.786164 -1.601346 22.786163 -0.000000 12 Zn 11.036000 11.036000 0.000000 1.071080 86.673281 0.14487915E+04 0.43732224E+05 17.756580 13.861074 0.065492 1.897120 0.999779 44.168519 121.801912 0.408029 0.497301 -1.071271 0.000000 0.000000 -0.000000 0.000000 -0.070993 0.070993 0.070993 0.000000 -0.000000 -0.141985 0.070993 0.070993 22.786164 22.786164 -1.601346 1.601346 22.786164 1.601346 22.786164 -0.000000 13 H 11.821763 16.498820 11.113252 0.140816 1.194089 0.90981256E+01 0.91044657E+02 1.777421 1.703027 -1.185519 2.334139 0.996416 3.339008 9.044781 0.512013 1.195425 -0.730555 0.016280 -0.007604 0.031488 0.036254 -0.004134 0.007861 -0.008338 -0.003411 0.019613 -0.008964 -0.006613 0.015577 1.783372 1.557691 -0.011270 0.311128 1.832153 -0.066286 1.960272 -0.000001 14 H 9.846319 15.313554 7.824524 0.124496 1.129646 0.81904050E+01 0.79660064E+02 1.696670 1.600927 -0.940613 2.433247 0.998725 3.264164 8.654608 0.536663 1.173461 -0.735567 -0.015681 -0.020183 -0.023981 0.035047 0.004160 0.017687 0.003019 -0.018246 0.011816 -0.022905 0.005077 0.017828 1.739585 1.418631 0.204648 0.185785 2.097104 0.253292 1.703022 0.000000 15 H 9.669743 17.522961 7.186643 0.105270 1.106804 0.77705401E+01 0.73925215E+02 1.621047 1.519611 -0.717580 2.533143 0.999808 3.112365 7.926729 0.577723 1.114410 -0.751811 -0.019182 0.010788 -0.030575 0.037671 0.001860 0.015732 -0.003530 -0.026130 0.006091 -0.024026 0.009948 0.014078 1.657284 1.450864 -0.077874 0.361417 1.439946 -0.170834 2.081043 0.000001 16 H 10.616632 19.191604 8.420468 0.122205 1.106675 0.79169940E+01 0.77434874E+02 1.764431 1.643753 -0.926036 2.444374 0.998646 3.423095 9.530802 0.489312 1.279806 -0.709702 -0.003985 0.038089 -0.013211 0.040511 -0.002314 0.011630 -0.008679 -0.023326 0.004254 -0.019188 0.000800 0.018388 1.836987 1.395563 0.040733 0.000813 2.536353 -0.211995 1.579047 0.000000 17 H 9.486546 13.446262 9.272447 0.100570 1.307245 0.10293334E+02 0.10660381E+03 1.925721 1.833066 -0.968601 2.412112 0.997072 3.573989 9.961695 0.483123 1.224141 -0.723707 -0.038412 0.000606 -0.002312 0.038486 0.000108 0.003340 0.007942 0.009394 -0.017931 -0.012403 0.003425 0.008979 1.996902 2.529318 -0.098216 -0.164715 1.759452 -0.150613 1.701936 0.000000 18 H 10.813073 13.203470 8.449162 0.097824 1.244447 0.94278751E+01 0.96013177E+02 1.889571 1.771676 -1.008433 2.390242 0.996762 3.645784 10.247662 0.481729 1.248493 -0.716454 0.014335 -0.007394 -0.033826 0.037475 0.007913 -0.003314 0.002147 0.004835 0.017001 -0.011891 0.004500 0.007392 1.987631 1.783377 -0.253740 -0.474121 1.813024 0.137179 2.366493 0.000000 19 H 21.286237 16.609180 11.113252 0.140816 1.194089 0.90981255E+01 0.91044657E+02 1.777421 1.703027 -1.185519 2.334139 0.996416 3.339008 9.044781 0.512013 1.195425 -0.730555 -0.016280 0.007604 0.031488 0.036254 -0.004134 -0.007861 0.008338 -0.003411 0.019613 -0.008964 -0.006613 0.015577 1.783372 1.557691 -0.011270 -0.311128 1.832153 0.066286 1.960272 -0.000001 20 H 1.189681 17.794446 7.824524 0.124496 1.129646 0.81904050E+01 0.79660064E+02 1.696670 1.600927 -0.940613 2.433247 0.998725 3.264164 8.654608 0.536663 1.173461 -0.735567 0.015681 0.020183 -0.023981 0.035047 0.004160 -0.017687 -0.003019 -0.018246 0.011816 -0.022905 0.005077 0.017828 1.739585 1.418631 0.204648 -0.185785 2.097104 -0.253292 1.703022 0.000000 21 H 1.366257 15.585039 7.186643 0.105270 1.106804 0.77705401E+01 0.73925215E+02 1.621047 1.519611 -0.717580 2.533143 0.999808 3.112365 7.926729 0.577723 1.114410 -0.751811 0.019182 -0.010788 -0.030575 0.037671 0.001860 -0.015732 0.003530 -0.026130 0.006091 -0.024026 0.009948 0.014078 1.657284 1.450864 -0.077874 -0.361417 1.439946 0.170834 2.081043 0.000001 22 H 0.419368 13.916396 8.420468 0.122205 1.106675 0.79169940E+01 0.77434874E+02 1.764431 1.643753 -0.926036 2.444374 0.998646 3.423095 9.530802 0.489312 1.279806 -0.709702 0.003985 -0.038089 -0.013211 0.040511 -0.002314 -0.011630 0.008679 -0.023326 0.004254 -0.019188 0.000800 0.018388 1.836987 1.395563 0.040733 -0.000813 2.536353 0.211995 1.579047 0.000000 23 H 1.549454 19.661738 9.272447 0.100570 1.307245 0.10293334E+02 0.10660381E+03 1.925721 1.833066 -0.968601 2.412112 0.997072 3.573989 9.961695 0.483123 1.224141 -0.723707 0.038412 -0.000606 -0.002312 0.038486 0.000108 -0.003340 -0.007942 0.009394 -0.017931 -0.012403 0.003425 0.008979 1.996902 2.529318 -0.098216 0.164715 1.759452 0.150613 1.701936 0.000000 24 H 0.222927 19.904530 8.449162 0.097824 1.244447 0.94278753E+01 0.96013177E+02 1.889571 1.771676 -1.008433 2.390242 0.996762 3.645784 10.247661 0.481729 1.248492 -0.716454 -0.014335 0.007394 -0.033826 0.037475 0.007913 0.003314 -0.002147 0.004835 0.017001 -0.011891 0.004500 0.007392 1.987631 1.783377 -0.253740 0.474121 1.813024 -0.137179 2.366493 0.000000 25 H 21.286237 16.498820 21.994748 0.140816 1.194089 0.90981255E+01 0.91044657E+02 1.777421 1.703027 -1.185519 2.334139 0.996416 3.339008 9.044781 0.512013 1.195425 -0.730555 -0.016280 -0.007604 -0.031488 0.036254 0.004134 0.007861 0.008338 -0.003412 0.019613 -0.008964 -0.006613 0.015577 1.783372 1.557691 0.011270 0.311128 1.832153 0.066286 1.960272 -0.000001 26 H 1.189681 15.313554 3.211476 0.124496 1.129646 0.81904050E+01 0.79660064E+02 1.696670 1.600927 -0.940613 2.433247 0.998725 3.264164 8.654608 0.536663 1.173461 -0.735567 0.015681 -0.020183 0.023981 0.035047 -0.004160 0.017687 -0.003019 -0.018246 0.011816 -0.022905 0.005077 0.017828 1.739585 1.418631 -0.204648 0.185785 2.097104 -0.253292 1.703022 0.000000 27 H 1.366257 17.522961 3.849357 0.105270 1.106803 0.77705381E+01 0.73925190E+02 1.621047 1.519611 -0.717580 2.533143 0.999808 3.112365 7.926728 0.577723 1.114410 -0.751811 0.019182 0.010788 0.030575 0.037671 -0.001860 0.015732 0.003530 -0.026130 0.006091 -0.024026 0.009948 0.014078 1.657284 1.450864 0.077874 0.361417 1.439946 0.170834 2.081042 0.000001 28 H 0.419368 19.191604 2.615532 0.122205 1.106675 0.79169940E+01 0.77434874E+02 1.764431 1.643753 -0.926036 2.444374 0.998646 3.423095 9.530802 0.489312 1.279806 -0.709702 0.003985 0.038089 0.013211 0.040511 0.002314 0.011630 0.008679 -0.023326 0.004254 -0.019188 0.000800 0.018388 1.836987 1.395563 -0.040733 0.000813 2.536353 0.211995 1.579047 0.000000 29 H 1.549454 13.446262 1.763553 0.100570 1.307245 0.10293334E+02 0.10660381E+03 1.925721 1.833066 -0.968601 2.412112 0.997072 3.573989 9.961696 0.483123 1.224141 -0.723707 0.038412 0.000606 0.002312 0.038486 -0.000108 0.003340 -0.007942 0.009394 -0.017931 -0.012403 0.003425 0.008979 1.996902 2.529318 0.098216 -0.164715 1.759452 0.150613 1.701937 0.000000 30 H 0.222927 13.203470 2.586838 0.097824 1.244447 0.94278753E+01 0.96013177E+02 1.889571 1.771676 -1.008433 2.390242 0.996762 3.645784 10.247661 0.481729 1.248492 -0.716454 -0.014335 -0.007394 0.033826 0.037475 -0.007913 -0.003314 -0.002147 0.004835 0.017001 -0.011891 0.004500 0.007392 1.987631 1.783377 0.253740 -0.474121 1.813024 -0.137179 2.366493 0.000000 31 H 11.821763 16.609180 21.994748 0.140816 1.194089 0.90981255E+01 0.91044657E+02 1.777421 1.703027 -1.185519 2.334139 0.996416 3.339008 9.044781 0.512013 1.195425 -0.730555 0.016280 0.007604 -0.031488 0.036254 0.004134 -0.007861 -0.008338 -0.003411 0.019613 -0.008964 -0.006613 0.015577 1.783372 1.557691 0.011270 -0.311128 1.832153 -0.066286 1.960272 -0.000001 32 H 9.846319 17.794446 3.211476 0.124496 1.129646 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0.91044657E+02 1.777421 1.703027 -1.185519 2.334139 0.996416 3.339008 9.044781 0.512013 1.195425 -0.730555 0.031488 -0.016280 0.007604 0.036254 -0.007861 0.008338 -0.004134 0.011512 -0.004689 -0.008964 -0.006613 0.015577 1.783372 1.960272 -0.311128 0.066286 1.557691 -0.011270 1.832153 -0.000001 44 H 7.824524 1.189681 17.794446 0.124496 1.129646 0.81904050E+01 0.79660064E+02 1.696670 1.600927 -0.940613 2.433247 0.998725 3.264164 8.654608 0.536663 1.173461 -0.735567 -0.023981 0.015681 0.020183 0.035047 -0.017687 -0.003019 0.004160 0.015031 0.021460 -0.022905 0.005077 0.017828 1.739585 1.703022 -0.185785 -0.253292 1.418631 0.204648 2.097104 0.000000 45 H 7.186643 1.366257 15.585039 0.105270 1.106804 0.77705401E+01 0.73925215E+02 1.621047 1.519611 -0.717580 2.533143 0.999808 3.112365 7.926729 0.577723 1.114410 -0.751811 -0.030575 0.019182 -0.010788 0.037671 -0.015732 0.003530 0.001860 0.016111 0.036149 -0.024026 0.009948 0.014078 1.657284 2.081043 -0.361417 0.170834 1.450864 -0.077874 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9.669743 15.585039 0.105270 1.106803 0.77705381E+01 0.73925190E+02 1.621047 1.519611 -0.717580 2.533143 0.999808 3.112365 7.926728 0.577723 1.114410 -0.751811 0.030575 -0.019182 -0.010788 0.037671 -0.015732 -0.003530 -0.001860 0.016111 0.036149 -0.024026 0.009948 0.014078 1.657284 2.081042 -0.361417 -0.170834 1.450864 0.077874 1.439946 0.000001 58 H 2.615532 10.616632 13.916396 0.122205 1.106675 0.79169940E+01 0.77434874E+02 1.764431 1.643753 -0.926036 2.444374 0.998646 3.423095 9.530802 0.489312 1.279806 -0.709702 0.013211 -0.003985 -0.038089 0.040511 -0.011630 -0.008679 0.002314 0.013790 0.032862 -0.019188 0.000800 0.018388 1.836987 1.579047 -0.000813 -0.211995 1.395563 -0.040733 2.536353 0.000000 59 H 1.763553 9.486546 19.661738 0.100570 1.307245 0.10293334E+02 0.10660381E+03 1.925721 1.833066 -0.968601 2.412112 0.997072 3.573989 9.961696 0.483123 1.224141 -0.723707 0.002312 -0.038412 -0.000606 0.038486 -0.003340 0.007942 -0.000108 -0.013663 -0.005126 -0.012403 0.003425 0.008979 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0.030901 3.385845 12.056168 -0.211277 30.500046 0.32588169E+03 0.69040121E+04 7.928613 5.521664 0.296682 2.208713 0.999260 22.764218 55.950997 0.824049 0.350842 -1.146948 -0.101209 -0.002712 0.146084 0.177739 0.063614 -0.036209 -0.037455 -0.259689 -0.216170 -0.124297 -0.064054 0.188351 11.190696 5.016834 1.130549 -0.095355 23.206997 1.560507 5.348258 -0.000000 415 O 0.763250 1.819836 21.421980 -0.567080 41.459836 0.58165469E+03 0.14294644E+05 9.646057 7.544426 0.131024 2.090410 0.995863 28.098146 75.262516 0.679172 0.366960 -1.130061 0.004695 0.023654 -0.025609 0.035177 0.008464 -0.051382 0.046425 0.040848 -0.175471 -0.098954 0.026980 0.071974 11.833423 6.764517 -0.258118 -0.104978 21.078997 -0.253819 7.656756 0.000000 416 O 1.307545 3.361566 0.855511 -0.586715 29.573428 0.44426029E+03 0.10145950E+05 7.362745 6.318074 0.578744 2.227782 0.999032 27.134211 68.708792 0.795953 0.336948 -1.161346 -0.027511 0.001473 -0.039910 0.048496 0.002251 0.018512 -0.002015 0.066306 0.121209 -0.053509 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0.44426027E+03 0.10145950E+05 7.362745 6.318074 0.578744 2.227782 0.999032 27.134211 68.708791 0.795954 0.336948 -1.161346 0.039910 0.027511 0.001473 0.048496 0.018512 0.002015 -0.002251 0.027452 -0.160063 -0.053509 0.003780 0.049729 7.993641 9.976118 2.691112 1.705685 5.987745 0.876502 8.017059 -0.000002 423 O 12.056168 11.005099 7.650155 -0.211277 30.500045 0.32588168E+03 0.69040117E+04 7.928613 5.521664 0.296682 2.208713 0.999260 22.764218 55.950996 0.824049 0.350842 -1.146948 0.146084 0.101209 0.002712 0.177739 0.036209 0.037455 0.063614 0.021760 0.497619 -0.124297 -0.064054 0.188351 11.190696 5.348258 0.095355 -1.560507 5.016834 1.130549 23.206996 -0.000000 424 O 11.686020 0.763250 9.216164 -0.567080 41.459836 0.58165469E+03 0.14294644E+05 9.646057 7.544426 0.131024 2.090410 0.995863 28.098146 75.262516 0.679172 0.366960 -1.130061 0.025609 0.004695 -0.023654 0.035177 0.051382 0.046425 -0.008464 -0.108160 0.026463 -0.098954 0.026980 0.071974 11.833423 7.656756 0.104978 -0.253819 6.764517 0.258118 21.078996 0.000000 425 O 10.180489 1.307545 7.674434 -0.586715 29.573428 0.44426030E+03 0.10145951E+05 7.362745 6.318074 0.578744 2.227782 0.999032 27.134212 68.708794 0.795954 0.336948 -1.161346 0.039910 -0.027511 -0.001473 0.048496 -0.018512 -0.002015 -0.002251 0.027452 -0.160063 -0.053509 0.003780 0.049729 7.993641 9.976118 -2.691112 -1.705685 5.987745 0.876502 8.017060 -0.000002 426 O 12.056168 0.030901 3.385845 -0.211277 30.500043 0.32588167E+03 0.69040114E+04 7.928613 5.521664 0.296682 2.208713 0.999260 22.764218 55.950995 0.824050 0.350842 -1.146948 0.146084 -0.101209 -0.002712 0.177739 -0.036209 -0.037455 0.063614 0.021760 0.497619 -0.124297 -0.064054 0.188351 11.190695 5.348258 -0.095355 1.560507 5.016834 1.130549 23.206995 -0.000000 427 O 21.421980 0.763250 1.819836 -0.567080 41.459835 0.58165467E+03 0.14294643E+05 9.646057 7.544426 0.131024 2.090410 0.995863 28.098146 75.262515 0.679172 0.366960 -1.130061 -0.025609 0.004695 0.023654 0.035177 -0.051382 0.046425 0.008464 -0.108160 0.026463 -0.098954 0.026980 0.071974 11.833423 7.656756 -0.104978 -0.253819 6.764517 -0.258118 21.078996 0.000000 428 O 0.855511 1.307545 3.361566 -0.586715 29.573428 0.44426030E+03 0.10145951E+05 7.362746 6.318074 0.578744 2.227782 0.999032 27.134211 68.708793 0.795953 0.336948 -1.161346 -0.039910 -0.027511 0.001473 0.048496 0.018512 -0.002015 0.002251 0.027452 -0.160063 -0.053509 0.003780 0.049729 7.993641 9.976119 2.691112 -1.705685 5.987745 -0.876502 8.017060 -0.000002 429 O 21.051832 0.030901 7.650155 -0.211277 30.500042 0.32588165E+03 0.69040110E+04 7.928612 5.521663 0.296682 2.208713 0.999260 22.764218 55.950994 0.824050 0.350842 -1.146948 -0.146084 -0.101209 0.002712 0.177739 0.036209 -0.037455 -0.063614 0.021760 0.497619 -0.124297 -0.064054 0.188351 11.190695 5.348257 0.095355 1.560506 5.016834 -1.130549 23.206993 -0.000000 430 O 21.421980 10.272750 9.216164 -0.567080 41.459837 0.58165470E+03 0.14294644E+05 9.646057 7.544426 0.131024 2.090410 0.995863 28.098146 75.262517 0.679172 0.366960 -1.130061 -0.025609 -0.004695 -0.023654 0.035177 0.051382 -0.046425 0.008464 -0.108160 0.026463 -0.098954 0.026980 0.071974 11.833423 7.656757 0.104978 0.253819 6.764517 -0.258118 21.078997 0.000000 431 O 0.855511 9.728455 7.674434 -0.586715 29.573428 0.44426029E+03 0.10145950E+05 7.362745 6.318074 0.578744 2.227782 0.999032 27.134211 68.708792 0.795953 0.336948 -1.161346 -0.039910 0.027511 -0.001473 0.048496 -0.018512 0.002015 0.002251 0.027452 -0.160063 -0.053509 0.003780 0.049729 7.993641 9.976119 -2.691112 1.705685 5.987745 -0.876502 8.017060 -0.000002 432 O 21.051832 11.005099 3.385845 -0.211277 30.500043 0.32588167E+03 0.69040114E+04 7.928613 5.521664 0.296682 2.208713 0.999260 22.764218 55.950995 0.824050 0.350842 -1.146948 -0.146084 0.101209 -0.002712 0.177739 -0.036209 0.037455 -0.063614 0.021760 0.497619 -0.124297 -0.064054 0.188351 11.190695 5.348258 -0.095355 -1.560506 5.016834 -1.130549 23.206994 -0.000000 433 O 1.819836 11.686020 10.272750 -0.567080 41.459835 0.58165467E+03 0.14294643E+05 9.646057 7.544426 0.131024 2.090410 0.995863 28.098146 75.262515 0.679172 0.366960 -1.130061 0.023654 0.025609 -0.004695 0.035177 -0.046425 -0.008464 -0.051382 0.067311 0.149008 -0.098954 0.026980 0.071974 11.833423 21.078995 0.253819 0.258118 7.656756 -0.104978 6.764517 0.000001 434 O 3.361566 10.180489 9.728455 -0.586715 29.573425 0.44426023E+03 0.10145949E+05 7.362745 6.318073 0.578744 2.227782 0.999032 27.134210 68.708788 0.795954 0.336948 -1.161346 0.001473 0.039910 0.027511 0.048496 0.002015 -0.002251 0.018512 -0.093757 0.038854 -0.053509 0.003780 0.049729 7.993640 8.017059 1.705685 0.876502 9.976118 2.691112 5.987744 -0.000002 435 O 7.650155 12.056168 11.005099 -0.211277 30.500043 0.32588167E+03 0.69040114E+04 7.928613 5.521664 0.296682 2.208713 0.999260 22.764218 55.950995 0.824050 0.350842 -1.146948 0.002712 0.146084 0.101209 0.177739 0.037455 0.063614 0.036209 0.237929 -0.281449 -0.124297 -0.064054 0.188351 11.190695 23.206994 -1.560507 1.130549 5.348258 0.095355 5.016834 -0.000000 436 O 9.216164 11.686020 0.763250 -0.567080 41.459836 0.58165470E+03 0.14294644E+05 9.646057 7.544426 0.131024 2.090410 0.995863 28.098147 75.262517 0.679172 0.366960 -1.130061 -0.023654 0.025609 0.004695 0.035177 0.046425 -0.008464 0.051382 0.067311 0.149008 -0.098954 0.026980 0.071974 11.833423 21.078996 -0.253819 0.258118 7.656756 0.104978 6.764517 0.000001 437 O 7.674434 10.180489 1.307545 -0.586715 29.573429 0.44426031E+03 0.10145951E+05 7.362746 6.318074 0.578744 2.227782 0.999032 27.134211 68.708793 0.795953 0.336948 -1.161346 -0.001473 0.039910 -0.027511 0.048496 -0.002015 -0.002251 -0.018512 -0.093757 0.038854 -0.053509 0.003780 0.049729 7.993641 8.017060 -1.705686 0.876502 9.976119 -2.691112 5.987745 -0.000002 438 O 3.385845 12.056168 0.030901 -0.211277 30.500045 0.32588168E+03 0.69040118E+04 7.928613 5.521664 0.296682 2.208712 0.999260 22.764218 55.950996 0.824049 0.350842 -1.146948 -0.002712 0.146084 -0.101209 0.177739 -0.037455 0.063614 -0.036209 0.237929 -0.281449 -0.124297 -0.064054 0.188351 11.190696 23.206996 1.560507 1.130549 5.348258 -0.095355 5.016834 -0.000000 439 O 1.819836 21.421980 0.763250 -0.567080 41.459835 0.58165468E+03 0.14294643E+05 9.646057 7.544426 0.131024 2.090410 0.995863 28.098146 75.262515 0.679172 0.366960 -1.130061 0.023654 -0.025609 0.004695 0.035177 0.046425 0.008464 -0.051382 0.067311 0.149008 -0.098954 0.026980 0.071974 11.833423 21.078996 -0.253819 -0.258118 7.656756 -0.104978 6.764517 0.000000 440 O 3.361566 0.855511 1.307545 -0.586715 29.573429 0.44426031E+03 0.10145951E+05 7.362745 6.318074 0.578744 2.227782 0.999032 27.134212 68.708795 0.795953 0.336948 -1.161346 0.001473 -0.039910 -0.027511 0.048496 -0.002015 0.002251 0.018512 -0.093757 0.038854 -0.053509 0.003780 0.049729 7.993641 8.017060 -1.705685 -0.876502 9.976119 2.691112 5.987745 -0.000002 441 O 7.650155 21.051832 0.030901 -0.211277 30.500043 0.32588167E+03 0.69040114E+04 7.928613 5.521664 0.296682 2.208713 0.999260 22.764218 55.950995 0.824050 0.350842 -1.146948 0.002712 -0.146084 -0.101209 0.177739 -0.037455 -0.063614 0.036209 0.237929 -0.281449 -0.124297 -0.064054 0.188351 11.190695 23.206995 1.560507 -1.130549 5.348258 0.095355 5.016834 -0.000000 442 O 9.216164 21.421980 10.272750 -0.567080 41.459836 0.58165469E+03 0.14294644E+05 9.646057 7.544426 0.131024 2.090410 0.995863 28.098146 75.262516 0.679172 0.366960 -1.130061 -0.023654 -0.025609 -0.004695 0.035177 -0.046425 0.008464 0.051382 0.067311 0.149008 -0.098954 0.026980 0.071974 11.833423 21.078996 0.253819 -0.258118 7.656756 0.104978 6.764517 0.000000 443 O 7.674434 0.855511 9.728455 -0.586715 29.573429 0.44426032E+03 0.10145951E+05 7.362746 6.318074 0.578744 2.227782 0.999032 27.134212 68.708795 0.795953 0.336948 -1.161346 -0.001473 -0.039910 0.027511 0.048496 0.002015 0.002251 -0.018512 -0.093757 0.038854 -0.053509 0.003780 0.049729 7.993641 8.017060 1.705685 -0.876502 9.976119 -2.691112 5.987745 -0.000002 444 O 3.385845 21.051832 11.005099 -0.211277 30.500043 0.32588167E+03 0.69040114E+04 7.928613 5.521664 0.296682 2.208713 0.999260 22.764218 55.950995 0.824050 0.350842 -1.146948 -0.002712 -0.146084 0.101209 0.177739 0.037455 -0.063614 -0.036209 0.237929 -0.281449 -0.124297 -0.064054 0.188351 11.190695 23.206994 -1.560506 -1.130549 5.348258 -0.095355 5.016834 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000004 The total net atomic charge of the unit cell is 0.000005 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= 975732 The rms potential error without charges in kcal/mol is= 3.99397 The rms potential error with partial charges in kcal/mol is= 1.22931 The RRMSE value at monopole order= 0.30779 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.23500 The RRMSE value at monopole order with cloud penetration is= 0.30922 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82709 The RRMSE value at dipole order= 0.20708 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.83238 The RRMSE value at dipole order with cloud penetration= 0.20841 ****************************************************** 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.