648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.872000 0.000000 0.000000 }, { 0.000000 28.400000 0.000000 }, { 0.000000 0.000000 44.180000 }] Zn 1.608042 27.833420 3.804782 0.461131 Zn 1.921133 12.760120 3.835708 0.445027 Zn 11.352290 6.714612 14.125230 0.462188 Zn 12.263958 14.766580 25.894782 0.461131 Zn 11.950867 1.439880 25.925708 0.445027 Zn 2.519710 7.485388 36.215230 0.462187 Zn 8.544042 0.566580 18.285218 0.461130 Zn 8.857133 15.639880 18.254292 0.445028 Zn 4.416290 21.685388 7.964770 0.462187 Zn 5.327958 13.633420 40.375218 0.461131 Zn 5.014867 26.960120 40.344292 0.445027 Zn 9.455710 20.914612 30.054770 0.462189 Zn 12.263958 0.566580 40.375218 0.461131 Zn 11.950867 15.639880 40.344292 0.445027 Zn 2.519710 21.685388 30.054770 0.462188 Zn 1.608042 13.633420 18.285218 0.461130 Zn 1.921133 26.960120 18.254292 0.445028 Zn 11.352290 20.914612 7.964770 0.462187 Zn 5.327958 27.833420 25.894782 0.461131 Zn 5.014867 12.760120 25.925708 0.445027 Zn 9.455710 6.714612 36.215230 0.462187 Zn 8.544042 14.766580 3.804782 0.461131 Zn 8.857133 1.439880 3.835708 0.445027 Zn 4.416290 7.485388 14.125230 0.462189 H 0.840643 0.499840 6.463534 0.095589 H 0.521587 2.507720 7.581288 0.133845 H 1.061208 4.407680 4.077814 0.126974 H 1.353907 2.348680 3.057256 0.087238 H 11.988182 4.569560 12.180426 0.101256 H 12.909283 4.291240 10.037696 0.137107 H -0.019421 8.238840 10.090712 0.131950 H 12.996677 8.375160 12.246696 0.096971 H 0.625627 11.709320 6.286814 0.095451 H 0.233050 9.701440 7.378060 0.134393 H 1.387200 7.747520 4.042470 0.135969 H 1.775616 9.820720 3.044002 0.097795 H 4.192118 26.321120 43.194786 0.086683 H 5.160384 25.872400 1.038230 0.133351 H 8.724101 26.960120 43.645422 0.123404 H 7.615728 27.477000 41.679412 0.089645 H 3.999298 23.552120 5.734564 0.087657 H 5.161771 24.682440 4.086650 0.126512 H 8.595091 23.378880 5.747818 0.127278 H 7.314706 22.242880 7.298536 0.084288 H 13.533523 27.457120 1.541882 0.084040 H 11.391686 26.764160 1.175188 0.118644 H 11.212738 25.579880 5.027684 0.131278 H 13.390642 26.278520 5.283928 0.092418 H 13.031357 13.700160 28.553534 0.095594 H 13.350413 11.692280 29.671288 0.133851 H 12.810792 9.792320 26.167814 0.126972 H 12.518093 11.851320 25.147256 0.087237 H 1.883818 9.630440 34.270426 0.101256 H 0.962717 9.908760 32.127696 0.137107 H 0.019421 5.961160 32.180712 0.131948 H 0.875323 5.824840 34.336696 0.096972 H 13.246373 2.490680 28.376814 0.095454 H 13.638950 4.498560 29.468060 0.134394 H 12.484800 6.452480 26.132470 0.135965 H 12.096384 4.379280 25.134002 0.097792 H 9.679882 16.278880 21.104786 0.086683 H 8.711616 16.727600 23.128230 0.133352 H 5.147899 15.639880 21.555422 0.123403 H 6.256272 15.123000 19.589412 0.089646 H 9.872702 19.047880 27.824564 0.087656 H 8.710229 17.917560 26.176650 0.126512 H 5.276909 19.221120 27.837818 0.127279 H 6.557294 20.357120 29.388536 0.084290 H 0.338477 15.142880 23.631882 0.084039 H 2.480314 15.835840 23.265188 0.118643 H 2.659262 17.020120 27.117684 0.131280 H 0.481358 16.321480 27.373928 0.092421 H 7.776643 27.900160 15.626466 0.095593 H 7.457587 25.892280 14.508712 0.133851 H 7.997208 23.992320 18.012186 0.126973 H 8.289907 26.051320 19.032744 0.087238 H 5.052182 23.830440 9.909574 0.101256 H 5.973283 24.108760 12.052304 0.137107 H 6.916579 20.161160 11.999288 0.131948 H 6.060677 20.024840 9.843304 0.096972 H 7.561627 16.690680 15.803186 0.095453 H 7.169050 18.698560 14.711940 0.134394 H 8.323200 20.652480 18.047530 0.135965 H 8.711616 18.579280 19.045998 0.097793 H 11.128118 2.078880 23.075214 0.086683 H 12.096384 2.527600 21.051770 0.133351 H 1.788101 1.439880 22.624578 0.123403 H 0.679728 0.923000 24.590588 0.089646 H 10.935298 4.847880 16.355436 0.087656 H 12.097771 3.717560 18.003350 0.126512 H 1.659091 5.021120 16.342182 0.127278 H 0.378706 6.157120 14.791464 0.084290 H 6.597523 0.942880 20.548118 0.084040 H 4.455686 1.635840 20.914812 0.118644 H 4.276738 2.820120 17.062316 0.131280 H 6.454642 2.121480 16.806072 0.092420 H 6.095357 14.699840 37.716466 0.095589 H 6.414413 16.707720 36.598712 0.133846 H 5.874792 18.607680 40.102186 0.126973 H 5.582093 16.548680 41.122744 0.087238 H 8.819818 18.769560 31.999574 0.101256 H 7.898717 18.491240 34.142304 0.137106 H 6.955421 22.438840 34.089288 0.131949 H 7.811323 22.575160 31.933304 0.096971 H 6.310373 25.909320 37.893186 0.095452 H 6.702950 23.901440 36.801940 0.134393 H 5.548800 21.947520 40.137530 0.135968 H 5.160384 24.020720 41.135998 0.097795 H 2.743882 12.121120 0.985214 0.086682 H 1.775616 11.672400 43.141770 0.133351 H 12.083899 12.760120 0.534578 0.123404 H 13.192272 13.277000 2.500588 0.089645 H 2.936702 9.352120 38.445436 0.087657 H 1.774229 10.482440 40.093350 0.126512 H 12.212909 9.178880 38.432182 0.127279 H 13.493294 8.042880 36.881464 0.084288 H 7.274477 13.257120 42.638118 0.084040 H 9.416314 12.564160 43.004812 0.118643 H 9.595262 11.379880 39.152316 0.131278 H 7.417358 12.078520 38.896072 0.092418 H 13.031357 27.900160 37.716466 0.095590 H 13.350413 25.892280 36.598712 0.133846 H 12.810792 23.992320 40.102186 0.126973 H 12.518093 26.051320 41.122744 0.087238 H 1.883818 23.830440 31.999574 0.101256 H 0.962717 24.108760 34.142304 0.137106 H 0.019421 20.161160 34.089288 0.131949 H 0.875323 20.024840 31.933304 0.096971 H 13.246373 16.690680 37.893186 0.095452 H 13.638950 18.698560 36.801940 0.134393 H 12.484800 20.652480 40.137530 0.135968 H 12.096384 18.579280 41.135998 0.097795 H 9.679882 2.078880 0.985214 0.086682 H 8.711616 2.527600 43.141770 0.133351 H 5.147899 1.439880 0.534578 0.123404 H 6.256272 0.923000 2.500588 0.089645 H 9.872702 4.847880 38.445436 0.087657 H 8.710229 3.717560 40.093350 0.126512 H 5.276909 5.021120 38.432182 0.127279 H 6.557294 6.157120 36.881464 0.084288 H 0.338477 0.942880 42.638118 0.084040 H 2.480314 1.635840 43.004812 0.118643 H 2.659262 2.820120 39.152316 0.131278 H 0.481358 2.121480 38.896072 0.092418 H 0.840643 14.699840 15.626466 0.095593 H 0.521587 16.707720 14.508712 0.133851 H 1.061208 18.607680 18.012186 0.126973 H 1.353907 16.548680 19.032744 0.087238 H 11.988182 18.769560 9.909574 0.101256 H 12.909283 18.491240 12.052304 0.137107 H -0.019421 22.438840 11.999288 0.131949 H 12.996677 22.575160 9.843304 0.096972 H 0.625627 25.909320 15.803186 0.095453 H 0.233050 23.901440 14.711940 0.134394 H 1.387200 21.947520 18.047530 0.135965 H 1.775616 24.020720 19.045998 0.097793 H 4.192118 12.121120 23.075214 0.086683 H 5.160384 11.672400 21.051770 0.133351 H 8.724101 12.760120 22.624578 0.123403 H 7.615728 13.277000 24.590588 0.089645 H 3.999298 9.352120 16.355436 0.087657 H 5.161771 10.482440 18.003350 0.126512 H 8.595091 9.178880 16.342182 0.127278 H 7.314706 8.042880 14.791464 0.084290 H 13.533523 13.257120 20.548118 0.084040 H 11.391686 12.564160 20.914812 0.118644 H 11.212738 11.379880 17.062316 0.131280 H 13.390642 12.078520 16.806072 0.092420 H 6.095357 0.499840 28.553534 0.095594 H 6.414413 2.507720 29.671288 0.133851 H 5.874792 4.407680 26.167814 0.126972 H 5.582093 2.348680 25.147256 0.087237 H 8.819818 4.569560 34.270426 0.101256 H 7.898717 4.291240 32.127696 0.137107 H 6.955421 8.238840 32.180712 0.131948 H 7.811323 8.375160 34.336696 0.096971 H 6.310373 11.709320 28.376814 0.095454 H 6.702950 9.701440 29.468060 0.134394 H 5.548800 7.747520 26.132470 0.135965 H 5.160384 9.820720 25.134002 0.097792 H 2.743882 26.321120 21.104786 0.086683 H 1.775616 25.872400 23.128230 0.133352 H 12.083899 26.960120 21.555422 0.123403 H 13.192272 27.477000 19.589412 0.089646 H 2.936702 23.552120 27.824564 0.087656 H 1.774229 24.682440 26.176650 0.126512 H 12.212909 23.378880 27.837818 0.127279 H 13.493294 22.242880 29.388536 0.084290 H 7.274477 27.457120 23.631882 0.084040 H 9.416314 26.764160 23.265188 0.118643 H 9.595262 25.579880 27.117684 0.131280 H 7.417358 26.278520 27.373928 0.092421 H 7.776643 13.700160 6.463534 0.095589 H 7.457587 11.692280 7.581288 0.133845 H 7.997208 9.792320 4.077814 0.126974 H 8.289907 11.851320 3.057256 0.087238 H 5.052182 9.630440 12.180426 0.101256 H 5.973283 9.908760 10.037696 0.137107 H 6.916579 5.961160 10.090712 0.131950 H 6.060677 5.824840 12.246696 0.096971 H 7.561627 2.490680 6.286814 0.095451 H 7.169050 4.498560 7.378060 0.134393 H 8.323200 6.452480 4.042470 0.135969 H 8.711616 4.379280 3.044002 0.097795 H 11.128118 16.278880 43.194786 0.086683 H 12.096384 16.727600 1.038230 0.133351 H 1.788101 15.639880 43.645422 0.123404 H 0.679728 15.123000 41.679412 0.089645 H 10.935298 19.047880 5.734564 0.087657 H 12.097771 17.917560 4.086650 0.126512 H 1.659091 19.221120 5.747818 0.127279 H 0.378706 20.357120 7.298536 0.084288 H 6.597523 15.142880 1.541882 0.084040 H 4.455686 15.835840 1.175188 0.118644 H 4.276738 17.020120 5.027684 0.131278 H 6.454642 16.321480 5.283928 0.092418 C 0.896131 1.309240 5.971369 0.102427 C 0.701923 2.504880 6.647323 -0.144455 C 0.772670 3.683480 5.947953 0.049837 C 1.016818 3.612480 4.595604 -0.150599 C 1.197154 2.379920 3.995639 0.101462 C 0.595109 4.995560 6.624791 0.385797 C 0.062424 6.168480 8.444565 0.383246 C 0.602045 7.227800 6.546151 0.374116 C 12.376598 5.316480 11.743486 0.093760 C 12.914832 5.140400 10.461382 -0.152060 C 13.453066 6.248000 9.836235 0.048399 C 13.479422 7.469200 10.506888 -0.147443 C 12.953674 7.548720 11.781922 0.103205 C 0.808738 10.894240 5.833527 0.099036 C 0.565978 9.701440 6.487391 -0.143582 C 0.810125 8.514320 5.837062 0.057976 C 1.245706 8.548400 4.529775 -0.158330 C 1.474594 9.789480 3.942623 0.086407 C 5.129866 26.443240 43.284471 0.087017 C 5.695843 26.162080 0.309702 -0.146263 C 7.063622 26.309760 0.456821 0.065436 C 7.787741 26.812440 43.570758 -0.153509 C 7.123272 27.102120 42.399546 0.080635 C 7.766933 25.900800 1.689885 0.370877 C 7.753061 24.835800 3.659429 0.379749 C 9.646589 25.744600 2.884070 0.376606 C 4.948142 23.501000 5.723961 0.105126 C 5.627870 24.179760 4.743607 -0.142862 C 6.999811 24.111600 4.733003 0.059196 C 7.646246 23.410120 5.709823 -0.136114 C 6.873576 22.754080 6.630093 0.091428 C 13.048003 27.076560 2.262458 0.087850 C 11.781490 26.670440 2.038907 -0.143320 C 11.057371 26.119480 3.081555 0.060996 C 11.676062 25.971800 4.296063 -0.131756 C 12.964771 26.394960 4.444066 0.099880 C 12.975869 12.890760 28.061369 0.102425 C 13.170077 11.695120 28.737323 -0.144455 C 13.099330 10.516520 28.037953 0.049838 C 12.855182 10.587520 26.685604 -0.150598 C 12.674846 11.820080 26.085639 0.101462 C 13.276891 9.204440 28.714791 0.385797 C 13.809576 8.031520 30.534565 0.383246 C 13.269955 6.972200 28.636151 0.374115 C 1.495402 8.883520 33.833486 0.093762 C 0.957168 9.059600 32.551382 -0.152061 C 0.418934 7.952000 31.926235 0.048399 C 0.392578 6.730800 32.596888 -0.147443 C 0.918326 6.651280 33.871922 0.103205 C 13.063262 3.305760 27.923527 0.099035 C 13.306022 4.498560 28.577391 -0.143582 C 13.061875 5.685680 27.927062 0.057976 C 12.626294 5.651600 26.619775 -0.158330 C 12.397406 4.410520 26.032623 0.086407 C 8.742134 16.156760 21.194471 0.087017 C 8.176157 16.437920 22.399702 -0.146262 C 6.808378 16.290240 22.546821 0.065436 C 6.084259 15.787560 21.480758 -0.153508 C 6.748728 15.497880 20.309546 0.080635 C 6.105067 16.699200 23.779885 0.370877 C 6.118939 17.764200 25.749429 0.379748 C 4.225411 16.855400 24.974070 0.376605 C 8.923858 19.099000 27.813961 0.105125 C 8.244130 18.420240 26.833607 -0.142864 C 6.872189 18.488400 26.823003 0.059196 C 6.225754 19.189880 27.799823 -0.136115 C 6.998424 19.845920 28.720093 0.091429 C 0.823997 15.523440 24.352458 0.087852 C 2.090510 15.929560 24.128907 -0.143319 C 2.814629 16.480520 25.171555 0.060995 C 2.195938 16.628200 26.386063 -0.131757 C 0.907229 16.205040 26.534066 0.099880 C 7.832131 27.090760 16.118631 0.102425 C 7.637923 25.895120 15.442677 -0.144455 C 7.708670 24.716520 16.142047 0.049838 C 7.952818 24.787520 17.494396 -0.150598 C 8.133154 26.020080 18.094361 0.101462 C 7.531109 23.404440 15.465209 0.385796 C 6.998424 22.231520 13.645435 0.383246 C 7.538045 21.172200 15.543849 0.374115 C 5.440598 23.083520 10.346514 0.093762 C 5.978832 23.259600 11.628618 -0.152061 C 6.517066 22.152000 12.253765 0.048398 C 6.543422 20.930800 11.583112 -0.147443 C 6.017674 20.851280 10.308078 0.103205 C 7.744738 17.505760 16.256473 0.099035 C 7.501978 18.698560 15.602609 -0.143582 C 7.746125 19.885680 16.252938 0.057976 C 8.181706 19.851600 17.560225 -0.158331 C 8.410594 18.610520 18.147377 0.086407 C 12.065866 1.956760 22.985529 0.087017 C 12.631843 2.237920 21.780298 -0.146262 C 0.127622 2.090240 21.633179 0.065436 C 0.851741 1.587560 22.699242 -0.153508 C 0.187272 1.297880 23.870454 0.080635 C 0.830933 2.499200 20.400115 0.370878 C 0.817061 3.564200 18.430571 0.379748 C 2.710589 2.655400 19.205930 0.376606 C 11.884142 4.899000 16.366039 0.105125 C 12.563870 4.220240 17.346393 -0.142864 C 0.063811 4.288400 17.356997 0.059195 C 0.710246 4.989880 16.380177 -0.136115 C 13.809576 5.645920 15.459907 0.091429 C 6.112003 1.323440 19.827542 0.087852 C 4.845490 1.729560 20.051093 -0.143319 C 4.121371 2.280520 19.008445 0.060996 C 4.740062 2.428200 17.793937 -0.131757 C 6.028771 2.005040 17.645934 0.099880 C 6.039869 15.509240 38.208631 0.102427 C 6.234077 16.704880 37.532677 -0.144455 C 6.163330 17.883480 38.232047 0.049837 C 5.919182 17.812480 39.584396 -0.150599 C 5.738846 16.579920 40.184361 0.101462 C 6.340891 19.195560 37.555209 0.385797 C 6.873576 20.368480 35.735435 0.383246 C 6.333955 21.427800 37.633849 0.374116 C 8.431402 19.516480 32.436514 0.093760 C 7.893168 19.340400 33.718618 -0.152061 C 7.354934 20.448000 34.343765 0.048398 C 7.328578 21.669200 33.673112 -0.147443 C 7.854326 21.748720 32.398078 0.103205 C 6.127262 25.094240 38.346473 0.099036 C 6.370022 23.901440 37.692609 -0.143582 C 6.125875 22.714320 38.342938 0.057976 C 5.690294 22.748400 39.650225 -0.158330 C 5.461406 23.989480 40.237377 0.086407 C 1.806134 12.243240 0.895529 0.087017 C 1.240157 11.962080 43.870298 -0.146262 C 13.744378 12.109760 43.723179 0.065436 C 13.020259 12.612440 0.609242 -0.153510 C 13.684728 12.902120 1.780454 0.080635 C 13.041067 11.700800 42.490115 0.370877 C 13.054939 10.635800 40.520571 0.379748 C 11.161411 11.544600 41.295930 0.376605 C 1.987858 9.301000 38.456039 0.105126 C 1.308130 9.979760 39.436393 -0.142862 C 13.808189 9.911600 39.446997 0.059196 C 13.161754 9.210120 38.470177 -0.136114 C 0.062424 8.554080 37.549907 0.091428 C 7.759997 12.876560 41.917542 0.087849 C 9.026510 12.470440 42.141093 -0.143320 C 9.750629 11.919480 41.098445 0.060996 C 9.131938 11.771800 39.883937 -0.131756 C 7.843229 12.194960 39.735934 0.099880 C 12.975869 27.090760 38.208631 0.102427 C 13.170077 25.895120 37.532677 -0.144455 C 13.099330 24.716520 38.232047 0.049837 C 12.855182 24.787520 39.584396 -0.150599 C 12.674846 26.020080 40.184361 0.101462 C 13.276891 23.404440 37.555209 0.385797 C 13.809576 22.231520 35.735435 0.383246 C 13.269955 21.172200 37.633849 0.374116 C 1.495402 23.083520 32.436514 0.093760 C 0.957168 23.259600 33.718618 -0.152060 C 0.418934 22.152000 34.343765 0.048398 C 0.392578 20.930800 33.673112 -0.147443 C 0.918326 20.851280 32.398078 0.103205 C 13.063262 17.505760 38.346473 0.099036 C 13.306022 18.698560 37.692609 -0.143582 C 13.061875 19.885680 38.342938 0.057976 C 12.626294 19.851600 39.650225 -0.158330 C 12.397406 18.610520 40.237377 0.086407 C 8.742134 1.956760 0.895529 0.087017 C 8.176157 2.237920 43.870298 -0.146262 C 6.808378 2.090240 43.723179 0.065436 C 6.084259 1.587560 0.609242 -0.153510 C 6.748728 1.297880 1.780454 0.080635 C 6.105067 2.499200 42.490115 0.370877 C 6.118939 3.564200 40.520571 0.379748 C 4.225411 2.655400 41.295930 0.376605 C 8.923858 4.899000 38.456039 0.105126 C 8.244130 4.220240 39.436393 -0.142862 C 6.872189 4.288400 39.446997 0.059196 C 6.225754 4.989880 38.470177 -0.136114 C 6.998424 5.645920 37.549907 0.091428 C 0.823997 1.323440 41.917542 0.087849 C 2.090510 1.729560 42.141093 -0.143320 C 2.814629 2.280520 41.098445 0.060996 C 2.195938 2.428200 39.883937 -0.131757 C 0.907229 2.005040 39.735934 0.099880 C 0.896131 15.509240 16.118631 0.102425 C 0.701923 16.704880 15.442677 -0.144455 C 0.772670 17.883480 16.142047 0.049838 C 1.016818 17.812480 17.494396 -0.150598 C 1.197154 16.579920 18.094361 0.101462 C 0.595109 19.195560 15.465209 0.385796 C 0.062424 20.368480 13.645435 0.383246 C 0.602045 21.427800 15.543849 0.374115 C 12.376598 19.516480 10.346514 0.093762 C 12.914832 19.340400 11.628618 -0.152061 C 13.453066 20.448000 12.253765 0.048398 C 13.479422 21.669200 11.583112 -0.147443 C 12.953674 21.748720 10.308078 0.103205 C 0.808738 25.094240 16.256473 0.099035 C 0.565978 23.901440 15.602609 -0.143582 C 0.810125 22.714320 16.252938 0.057977 C 1.245706 22.748400 17.560225 -0.158331 C 1.474594 23.989480 18.147377 0.086407 C 5.129866 12.243240 22.985529 0.087017 C 5.695843 11.962080 21.780298 -0.146262 C 7.063622 12.109760 21.633179 0.065436 C 7.787741 12.612440 22.699242 -0.153508 C 7.123272 12.902120 23.870454 0.080635 C 7.766933 11.700800 20.400115 0.370878 C 7.753061 10.635800 18.430571 0.379748 C 9.646589 11.544600 19.205930 0.376606 C 4.948142 9.301000 16.366039 0.105125 C 5.627870 9.979760 17.346393 -0.142863 C 6.999811 9.911600 17.356997 0.059196 C 7.646246 9.210120 16.380177 -0.136115 C 6.873576 8.554080 15.459907 0.091429 C 13.048003 12.876560 19.827542 0.087852 C 11.781490 12.470440 20.051093 -0.143319 C 11.057371 11.919480 19.008445 0.060996 C 11.676062 11.771800 17.793937 -0.131757 C 12.964771 12.194960 17.645934 0.099880 C 6.039869 1.309240 28.061369 0.102425 C 6.234077 2.504880 28.737323 -0.144455 C 6.163330 3.683480 28.037953 0.049838 C 5.919182 3.612480 26.685604 -0.150598 C 5.738846 2.379920 26.085639 0.101462 C 6.340891 4.995560 28.714791 0.385796 C 6.873576 6.168480 30.534565 0.383246 C 6.333955 7.227800 28.636151 0.374116 C 8.431402 5.316480 33.833486 0.093762 C 7.893168 5.140400 32.551382 -0.152061 C 7.354934 6.248000 31.926235 0.048399 C 7.328578 7.469200 32.596888 -0.147443 C 7.854326 7.548720 33.871922 0.103205 C 6.127262 10.894240 27.923527 0.099035 C 6.370022 9.701440 28.577391 -0.143582 C 6.125875 8.514320 27.927062 0.057976 C 5.690294 8.548400 26.619775 -0.158330 C 5.461406 9.789480 26.032623 0.086407 C 1.806134 26.443240 21.194471 0.087017 C 1.240157 26.162080 22.399702 -0.146262 C 13.744378 26.309760 22.546821 0.065436 C 13.020259 26.812440 21.480758 -0.153508 C 13.684728 27.102120 20.309546 0.080635 C 13.041067 25.900800 23.779885 0.370877 C 13.054939 24.835800 25.749429 0.379748 C 11.161411 25.744600 24.974070 0.376605 C 1.987858 23.501000 27.813961 0.105125 C 1.308130 24.179760 26.833607 -0.142864 C 13.808189 24.111600 26.823003 0.059196 C 13.161754 23.410120 27.799823 -0.136115 C 0.062424 22.754080 28.720093 0.091429 C 7.759997 27.076560 24.352458 0.087852 C 9.026510 26.670440 24.128907 -0.143319 C 9.750629 26.119480 25.171555 0.060995 C 9.131938 25.971800 26.386063 -0.131757 C 7.843229 26.394960 26.534066 0.099880 C 7.832131 12.890760 5.971369 0.102427 C 7.637923 11.695120 6.647323 -0.144455 C 7.708670 10.516520 5.947953 0.049837 C 7.952818 10.587520 4.595604 -0.150599 C 8.133154 11.820080 3.995639 0.101462 C 7.531109 9.204440 6.624791 0.385797 C 6.998424 8.031520 8.444565 0.383246 C 7.538045 6.972200 6.546151 0.374116 C 5.440598 8.883520 11.743486 0.093761 C 5.978832 9.059600 10.461382 -0.152060 C 6.517066 7.952000 9.836235 0.048399 C 6.543422 6.730800 10.506888 -0.147443 C 6.017674 6.651280 11.781922 0.103205 C 7.744738 3.305760 5.833527 0.099036 C 7.501978 4.498560 6.487391 -0.143582 C 7.746125 5.685680 5.837062 0.057976 C 8.181706 5.651600 4.529775 -0.158330 C 8.410594 4.410520 3.942623 0.086407 C 12.065866 16.156760 43.284471 0.087017 C 12.631843 16.437920 0.309702 -0.146262 C 0.127622 16.290240 0.456821 0.065436 C 0.851741 15.787560 43.570758 -0.153509 C 0.187272 15.497880 42.399546 0.080635 C 0.830933 16.699200 1.689885 0.370877 C 0.817061 17.764200 3.659429 0.379749 C 2.710589 16.855400 2.884070 0.376606 C 11.884142 19.099000 5.723961 0.105126 C 12.563870 18.420240 4.743607 -0.142862 C 0.063811 18.488400 4.733003 0.059196 C 0.710246 19.189880 5.709823 -0.136114 C 13.809576 19.845920 6.630093 0.091428 C 6.112003 15.523440 2.262458 0.087850 C 4.845490 15.929560 2.038907 -0.143320 C 4.121371 16.480520 3.081555 0.060996 C 4.740062 16.628200 4.296063 -0.131756 C 6.028771 16.205040 4.444066 0.099880 I 2.761222 26.476184 5.589212 -0.459702 I 2.681180 28.315652 1.540115 -0.447140 I 4.433907 12.550812 3.660313 -0.469547 I 0.719124 14.541368 5.169060 -0.433748 I 9.115707 5.534592 13.850430 -0.468426 I 11.385999 9.166100 14.780419 -0.461652 I 11.110778 16.123816 27.679212 -0.459694 I 11.190820 14.284348 23.630115 -0.447145 I 9.438093 1.649188 25.750313 -0.469542 I 13.152876 28.058632 27.259060 -0.433728 I 4.756293 8.665408 35.940430 -0.468422 I 2.486001 5.033900 36.870419 -0.461646 I 9.697222 1.923816 16.500788 -0.459694 I 9.617180 0.084348 20.549885 -0.447143 I 11.369907 15.849188 18.429687 -0.469539 I 7.655124 13.858632 16.920940 -0.433726 I 2.179707 22.865408 8.239570 -0.468423 I 4.449999 19.233900 7.309581 -0.461646 I 4.174778 12.276184 38.590788 -0.459702 I 4.254820 14.115652 42.639885 -0.447140 I 2.502093 26.750812 40.519687 -0.469546 I 6.216876 0.341368 39.010940 -0.433748 I 11.692293 19.734592 30.329570 -0.468426 I 9.422001 23.366100 29.399581 -0.461653 I 11.110778 1.923816 38.590788 -0.459702 I 11.190820 0.084348 42.639885 -0.447140 I 9.438093 15.849188 40.519687 -0.469546 I 13.152876 13.858632 39.010940 -0.433748 I 4.756293 22.865408 30.329570 -0.468426 I 2.486001 19.233900 29.399581 -0.461653 I 2.761222 12.276184 16.500788 -0.459695 I 2.681180 14.115652 20.549885 -0.447143 I 4.433907 26.750812 18.429687 -0.469539 I 0.719124 0.341368 16.920940 -0.433725 I 9.115707 19.734592 8.239570 -0.468423 I 11.385999 23.366100 7.309581 -0.461646 I 4.174778 26.476184 27.679212 -0.459694 I 4.254820 28.315652 23.630115 -0.447145 I 2.502093 12.550812 25.750313 -0.469542 I 6.216876 14.541368 27.259060 -0.433729 I 11.692293 5.534592 35.940430 -0.468422 I 9.422001 9.166100 36.870419 -0.461646 I 9.697222 16.123816 5.589212 -0.459702 I 9.617180 14.284348 1.540115 -0.447140 I 11.369907 1.649188 3.660313 -0.469547 I 7.655124 28.058632 5.169060 -0.433748 I 2.179707 8.665408 13.850430 -0.468426 I 4.449999 5.033900 14.780419 -0.461652 N 1.158312 1.236820 4.674244 -0.153956 N 0.230275 4.962900 7.905127 -0.382854 N 0.794866 6.082428 5.890519 -0.395788 N 0.235824 7.324076 7.821185 -0.390965 N 12.386309 6.493660 12.378352 -0.158547 N 1.287322 10.945928 4.593836 -0.160711 N 5.808206 26.875772 42.231662 -0.169582 N 7.052525 25.245044 2.607062 -0.386364 N 9.051480 26.205248 1.791941 -0.382176 N 9.055642 25.016424 3.849403 -0.368106 N 5.546026 22.786172 6.644672 -0.167339 N 13.652822 26.972048 3.450016 -0.171675 N 12.713688 12.963180 26.764244 -0.153956 N 13.641725 9.237100 29.995127 -0.382854 N 13.077134 8.117572 27.980519 -0.395790 N 13.636176 6.875924 29.911185 -0.390965 N 1.485691 7.706340 34.468352 -0.158546 N 12.584678 3.254072 26.683836 -0.160713 N 8.063794 15.724228 20.141662 -0.169582 N 6.819475 17.354956 24.697062 -0.386363 N 4.820520 16.394752 23.881941 -0.382176 N 4.816358 17.583576 25.939403 -0.368104 N 8.325974 19.813828 28.734672 -0.167337 N 0.219178 15.627952 25.540016 -0.171674 N 8.094312 27.163180 17.415756 -0.153957 N 7.166275 23.437100 14.184873 -0.382854 N 7.730866 22.317572 16.199481 -0.395790 N 7.171824 21.075924 14.268815 -0.390965 N 5.450309 21.906340 9.711648 -0.158546 N 8.223322 17.454072 17.496164 -0.160713 N 12.744206 1.524228 24.038338 -0.169582 N 0.116525 3.154956 19.482938 -0.386363 N 2.115480 2.194752 20.298059 -0.382176 N 2.119642 3.383576 18.240597 -0.368105 N 12.482026 5.613828 15.445328 -0.167337 N 6.716822 1.427952 18.639984 -0.171674 N 5.777688 15.436820 39.505756 -0.153956 N 6.705725 19.162900 36.274873 -0.382854 N 6.141134 20.282428 38.289481 -0.395788 N 6.700176 21.524076 36.358815 -0.390965 N 8.421691 20.693660 31.801648 -0.158547 N 5.648678 25.145928 39.586164 -0.160711 N 1.127794 12.675772 1.948338 -0.169583 N 13.755475 11.045044 41.572938 -0.386364 N 11.756520 12.005248 42.388059 -0.382176 N 11.752358 10.816424 40.330597 -0.368106 N 1.389974 8.586172 37.535328 -0.167339 N 7.155178 12.772048 40.729984 -0.171675 N 12.713688 27.163180 39.505756 -0.153956 N 13.641725 23.437100 36.274873 -0.382853 N 13.077134 22.317572 38.289481 -0.395788 N 13.636176 21.075924 36.358815 -0.390965 N 1.485691 21.906340 31.801648 -0.158547 N 12.584678 17.454072 39.586164 -0.160711 N 8.063794 1.524228 1.948338 -0.169583 N 6.819475 3.154956 41.572938 -0.386364 N 4.820520 2.194752 42.388059 -0.382176 N 4.816358 3.383576 40.330597 -0.368106 N 8.325974 5.613828 37.535328 -0.167339 N 0.219178 1.427952 40.729984 -0.171675 N 1.158312 15.436820 17.415756 -0.153957 N 0.230275 19.162900 14.184873 -0.382854 N 0.794866 20.282428 16.199481 -0.395790 N 0.235824 21.524076 14.268815 -0.390965 N 12.386309 20.693660 9.711648 -0.158546 N 1.287322 25.145928 17.496164 -0.160713 N 5.808206 12.675772 24.038338 -0.169582 N 7.052525 11.045044 19.482938 -0.386363 N 9.051480 12.005248 20.298059 -0.382176 N 9.055642 10.816424 18.240597 -0.368105 N 5.546026 8.586172 15.445328 -0.167338 N 13.652822 12.772048 18.639984 -0.171674 N 5.777688 1.236820 26.764244 -0.153957 N 6.705725 4.962900 29.995127 -0.382854 N 6.141134 6.082428 27.980519 -0.395790 N 6.700176 7.324076 29.911185 -0.390965 N 8.421691 6.493660 34.468352 -0.158546 N 5.648678 10.945928 26.683836 -0.160713 N 1.127794 26.875772 20.141662 -0.169582 N 13.755475 25.245044 24.697062 -0.386363 N 11.756520 26.205248 23.881941 -0.382176 N 11.752358 25.016424 25.939403 -0.368104 N 1.389974 22.786172 28.734672 -0.167337 N 7.155178 26.972048 25.540016 -0.171674 N 8.094312 12.963180 4.674244 -0.153956 N 7.166275 9.237100 7.905127 -0.382854 N 7.730866 8.117572 5.890519 -0.395788 N 7.171824 6.875924 7.821185 -0.390965 N 5.450309 7.706340 12.378352 -0.158547 N 8.223322 3.254072 4.593836 -0.160711 N 12.744206 15.724228 42.231662 -0.169582 N 0.116525 17.354956 2.607062 -0.386364 N 2.115480 16.394752 1.791941 -0.382176 N 2.119642 17.583576 3.849403 -0.368106 N 12.482026 19.813828 6.644672 -0.167339 N 6.716822 15.627952 3.450016 -0.171675 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 1.608042 27.833420 3.804782 0.461131 141.305377 0.32017178E+04 0.11722975E+06 22.189271 18.499590 0.293640 1.850164 0.998262 59.604932 178.013095 0.417329 0.400841 -1.136439 -0.000546 0.002810 -0.016516 0.016762 -0.011976 -0.019519 -0.015890 0.002452 0.084039 -0.035807 -0.002230 0.038037 26.997230 33.040241 -0.043456 -0.152073 27.235727 3.499251 20.715721 0.000001 2 Zn 1.921133 12.760120 3.835708 0.445027 133.709556 0.33128231E+04 0.12231231E+06 21.342753 18.766104 0.316174 1.851157 0.998623 60.247602 180.565588 0.416153 0.398640 -1.138231 0.011267 0.011315 -0.001617 0.016050 0.012161 -0.016656 -0.011218 -0.006877 0.018224 -0.019059 -0.008309 0.027368 24.566795 21.967496 2.003707 2.735499 27.264832 -5.679268 24.468057 -0.000000 3 Zn 11.352290 6.714612 14.125230 0.462188 138.935590 0.32212177E+04 0.11804118E+06 21.872717 18.511693 0.307646 1.854571 0.998323 59.461181 177.255904 0.418976 0.398936 -1.138581 -0.003161 0.007157 0.013690 0.015768 0.031087 -0.029702 -0.007001 0.004264 0.005611 -0.039446 -0.007441 0.046886 26.402870 25.216562 -3.862136 -0.623562 21.905413 -2.192153 32.086637 0.000001 4 Zn 12.263958 14.766580 25.894782 0.461131 141.305548 0.32017223E+04 0.11722996E+06 22.189291 18.499605 0.293638 1.850163 0.998262 59.604970 178.013259 0.417329 0.400841 -1.136439 0.000546 -0.002810 -0.016516 0.016762 -0.011977 0.019519 0.015891 0.002449 0.084040 -0.035808 -0.002229 0.038037 26.997254 33.040258 -0.043462 0.152076 27.235764 -3.499252 20.715739 -0.000000 5 Zn 11.950867 1.439880 25.925708 0.445027 133.709805 0.33128306E+04 0.12231266E+06 21.342780 18.766126 0.316173 1.851157 0.998623 60.247665 180.565836 0.416153 0.398640 -1.138231 -0.011267 -0.011315 -0.001618 0.016049 0.012159 0.016656 0.011217 -0.006879 0.018225 -0.019060 -0.008307 0.027367 24.566828 21.967523 2.003711 -2.735499 27.264880 5.679279 24.468080 -0.000001 6 Zn 2.519710 7.485388 36.215230 0.462187 138.935883 0.32212269E+04 0.11804160E+06 21.872745 18.511718 0.307647 1.854570 0.998323 59.461269 177.256249 0.418976 0.398936 -1.138581 0.003160 -0.007156 0.013690 0.015767 0.031088 0.029705 0.007000 0.004264 0.005610 -0.039448 -0.007440 0.046888 26.402903 25.216605 -3.862138 0.623562 21.905437 2.192158 32.086666 -0.000000 7 Zn 8.544042 0.566580 18.285218 0.461130 141.305625 0.32017242E+04 0.11723005E+06 22.189299 18.499611 0.293637 1.850163 0.998262 59.604988 178.013337 0.417329 0.400841 -1.136439 -0.000546 -0.002810 0.016516 0.016762 0.011976 0.019519 -0.015891 0.002449 0.084041 -0.035808 -0.002230 0.038038 26.997266 33.040271 0.043464 0.152077 27.235778 3.499256 20.715748 0.000001 8 Zn 8.857133 15.639880 18.254292 0.445028 133.709823 0.33128311E+04 0.12231268E+06 21.342780 18.766126 0.316173 1.851157 0.998623 60.247671 180.565852 0.416153 0.398640 -1.138232 0.011267 -0.011314 0.001618 0.016049 -0.012159 0.016657 -0.011217 -0.006878 0.018224 -0.019060 -0.008307 0.027367 24.566830 21.967526 -2.003712 -2.735501 27.264881 -5.679281 24.468082 -0.000000 9 Zn 4.416290 21.685388 7.964770 0.462187 138.935888 0.32212269E+04 0.11804160E+06 21.872745 18.511718 0.307647 1.854570 0.998323 59.461267 177.256239 0.418976 0.398936 -1.138581 -0.003160 -0.007156 -0.013690 0.015767 -0.031088 0.029705 -0.007000 0.004264 0.005610 -0.039448 -0.007440 0.046888 26.402904 25.216605 3.862139 0.623562 21.905440 -2.192159 32.086668 0.000001 10 Zn 5.327958 13.633420 40.375218 0.461131 141.305311 0.32017160E+04 0.11722967E+06 22.189264 18.499585 0.293640 1.850164 0.998262 59.604916 178.013029 0.417329 0.400841 -1.136439 0.000546 0.002810 0.016516 0.016762 0.011976 -0.019519 0.015890 0.002452 0.084039 -0.035807 -0.002230 0.038037 26.997220 33.040230 0.043454 -0.152071 27.235717 -3.499248 20.715714 0.000000 11 Zn 5.014867 26.960120 40.344292 0.445027 133.709573 0.33128237E+04 0.12231234E+06 21.342755 18.766106 0.316174 1.851157 0.998623 60.247606 180.565604 0.416153 0.398640 -1.138231 -0.011267 0.011315 0.001617 0.016050 -0.012161 -0.016656 0.011218 -0.006878 0.018225 -0.019059 -0.008309 0.027368 24.566797 21.967497 -2.003707 2.735498 27.264833 5.679267 24.468060 -0.000001 12 Zn 9.455710 20.914612 30.054770 0.462189 138.935506 0.32212155E+04 0.11804107E+06 21.872708 18.511687 0.307647 1.854571 0.998323 59.461161 177.255825 0.418976 0.398936 -1.138581 0.003161 0.007157 -0.013690 0.015768 -0.031087 -0.029702 0.007001 0.004263 0.005611 -0.039445 -0.007441 0.046886 26.402859 25.216551 3.862134 -0.623560 21.905403 2.192153 32.086622 -0.000001 13 Zn 12.263958 0.566580 40.375218 0.461131 141.305312 0.32017160E+04 0.11722967E+06 22.189264 18.499585 0.293640 1.850164 0.998262 59.604916 178.013029 0.417329 0.400841 -1.136439 0.000546 -0.002810 0.016516 0.016762 -0.011977 -0.019519 -0.015890 0.002452 0.084039 -0.035807 -0.002230 0.038037 26.997220 33.040230 -0.043454 -0.152071 27.235717 3.499248 20.715714 0.000000 14 Zn 11.950867 15.639880 40.344292 0.445027 133.709578 0.33128238E+04 0.12231234E+06 21.342756 18.766106 0.316174 1.851157 0.998623 60.247607 180.565610 0.416153 0.398640 -1.138231 -0.011267 -0.011315 0.001617 0.016050 0.012161 -0.016656 -0.011218 -0.006878 0.018225 -0.019059 -0.008309 0.027368 24.566798 21.967498 2.003707 2.735498 27.264834 -5.679267 24.468061 -0.000001 15 Zn 2.519710 21.685388 30.054770 0.462188 138.935513 0.32212156E+04 0.11804108E+06 21.872709 18.511687 0.307647 1.854571 0.998323 59.461163 177.255831 0.418976 0.398936 -1.138581 0.003161 -0.007157 -0.013690 0.015768 0.031087 -0.029702 -0.007001 0.004264 0.005611 -0.039445 -0.007441 0.046886 26.402860 25.216552 -3.862134 -0.623560 21.905404 -2.192153 32.086623 -0.000001 16 Zn 1.608042 13.633420 18.285218 0.461130 141.305613 0.32017240E+04 0.11723004E+06 22.189298 18.499610 0.293637 1.850163 0.998262 59.604985 178.013327 0.417329 0.400841 -1.136439 -0.000546 0.002810 0.016516 0.016762 -0.011976 0.019519 0.015891 0.002449 0.084040 -0.035808 -0.002230 0.038038 26.997264 33.040269 -0.043464 0.152078 27.235777 -3.499255 20.715747 0.000001 17 Zn 1.921133 26.960120 18.254292 0.445028 133.709825 0.33128312E+04 0.12231269E+06 21.342781 18.766126 0.316173 1.851157 0.998623 60.247672 180.565857 0.416153 0.398640 -1.138231 0.011267 0.011314 0.001618 0.016049 0.012158 0.016657 0.011217 -0.006879 0.018224 -0.019060 -0.008307 0.027366 24.566830 21.967526 2.003712 -2.735502 27.264881 5.679281 24.468083 -0.000000 18 Zn 11.352290 20.914612 7.964770 0.462187 138.935896 0.32212271E+04 0.11804161E+06 21.872746 18.511719 0.307647 1.854570 0.998323 59.461269 177.256247 0.418976 0.398936 -1.138581 -0.003160 0.007156 -0.013690 0.015767 0.031088 0.029705 0.007000 0.004264 0.005610 -0.039448 -0.007440 0.046888 26.402905 25.216605 -3.862138 0.623563 21.905441 2.192159 32.086669 0.000001 19 Zn 5.327958 27.833420 25.894782 0.461131 141.305558 0.32017225E+04 0.11722997E+06 22.189292 18.499605 0.293638 1.850163 0.998262 59.604972 178.013267 0.417329 0.400841 -1.136439 0.000546 0.002810 -0.016516 0.016762 0.011977 0.019519 -0.015891 0.002449 0.084040 -0.035808 -0.002230 0.038038 26.997256 33.040260 0.043463 0.152075 27.235766 3.499253 20.715740 0.000000 20 Zn 5.014867 12.760120 25.925708 0.445027 133.709797 0.33128303E+04 0.12231265E+06 21.342779 18.766125 0.316173 1.851157 0.998623 60.247662 180.565824 0.416153 0.398640 -1.138231 -0.011267 0.011315 -0.001618 0.016049 -0.012159 0.016656 -0.011217 -0.006879 0.018225 -0.019060 -0.008307 0.027367 24.566827 21.967523 -2.003711 -2.735499 27.264880 -5.679279 24.468079 -0.000001 21 Zn 9.455710 6.714612 36.215230 0.462187 138.935880 0.32212268E+04 0.11804159E+06 21.872744 18.511717 0.307647 1.854570 0.998323 59.461268 177.256243 0.418976 0.398936 -1.138581 0.003160 0.007156 0.013690 0.015767 -0.031088 0.029705 -0.007000 0.004264 0.005610 -0.039448 -0.007440 0.046888 26.402902 25.216604 3.862138 0.623561 21.905437 -2.192158 32.086665 -0.000000 22 Zn 8.544042 14.766580 3.804782 0.461131 141.305384 0.32017180E+04 0.11722976E+06 22.189271 18.499591 0.293640 1.850164 0.998262 59.604934 178.013101 0.417329 0.400841 -1.136439 -0.000546 -0.002810 -0.016516 0.016762 0.011976 -0.019519 0.015890 0.002451 0.084039 -0.035807 -0.002230 0.038037 26.997230 33.040241 0.043456 -0.152073 27.235728 -3.499251 20.715722 0.000001 23 Zn 8.857133 1.439880 3.835708 0.445027 133.709558 0.33128232E+04 0.12231232E+06 21.342753 18.766104 0.316174 1.851157 0.998623 60.247603 180.565592 0.416153 0.398640 -1.138231 0.011267 -0.011315 -0.001617 0.016050 -0.012161 -0.016656 0.011218 -0.006877 0.018224 -0.019059 -0.008309 0.027368 24.566795 21.967496 -2.003707 2.735499 27.264832 5.679268 24.468057 -0.000000 24 Zn 4.416290 7.485388 14.125230 0.462189 138.935595 0.32212179E+04 0.11804118E+06 21.872717 18.511694 0.307646 1.854571 0.998323 59.461182 177.255909 0.418976 0.398936 -1.138581 -0.003161 -0.007157 0.013690 0.015768 -0.031087 -0.029702 0.007001 0.004263 0.005611 -0.039446 -0.007441 0.046886 26.402871 25.216563 3.862136 -0.623562 21.905413 2.192153 32.086637 0.000001 25 H 0.840643 0.499840 6.463534 0.095589 1.600033 0.12205702E+02 0.13275309E+03 2.258671 2.043802 -1.180607 2.310102 0.995751 3.787738 11.046374 0.438811 1.283353 -0.710674 -0.008477 -0.036819 0.031076 0.048920 0.008783 -0.009578 -0.003831 -0.014625 0.055059 -0.021915 -0.000421 0.022336 2.367155 1.734838 0.020130 -0.004075 3.288663 -0.487154 2.077962 0.000000 26 H 0.521587 2.507720 7.581288 0.133845 1.185843 0.86696361E+01 0.85380997E+02 1.742893 1.642547 -1.095783 2.363660 0.997944 3.248253 8.617711 0.532941 1.166988 -0.737856 -0.006783 -0.006947 0.038155 0.039371 0.003862 -0.003867 -0.014847 -0.009800 0.040344 -0.013143 -0.010173 0.023316 1.771797 1.390205 -0.047079 -0.171247 1.630362 0.148142 2.294824 -0.000001 27 H 1.061208 4.407680 4.077814 0.126974 1.246840 0.93710990E+01 0.94418465E+02 1.823925 1.724757 -1.120505 2.345607 0.997597 3.386759 9.188487 0.510673 1.190410 -0.731738 0.001204 0.027946 -0.027225 0.039034 0.000489 -0.005704 -0.013574 -0.006632 0.052385 -0.014302 -0.010265 0.024567 1.838421 1.434599 0.016184 -0.053973 2.327171 -0.229599 1.753492 0.000001 28 H 1.353907 2.348680 3.057256 0.087238 1.661853 0.12717266E+02 0.13973974E+03 2.290867 2.063309 -1.397285 2.199017 0.993054 4.008323 11.748453 0.444032 1.255353 -0.714626 0.001377 0.007955 -0.046038 0.046741 0.003203 0.001580 -0.015232 -0.030413 0.019524 -0.019324 -0.005428 0.024752 2.412120 1.859506 -0.073152 -0.389493 1.968283 0.375979 3.408571 0.000001 29 H 11.988182 4.569560 12.180426 0.101256 1.582608 0.12056998E+02 0.13010511E+03 2.211852 2.010388 -1.073620 2.367333 0.996589 3.641355 10.412223 0.451543 1.257048 -0.717819 -0.015094 -0.045248 0.020235 0.051813 0.003396 -0.003961 0.001345 -0.044367 0.006306 -0.024119 0.002672 0.021448 2.322408 1.985192 0.476579 -0.418851 2.531430 -0.618059 2.450601 -0.000000 30 H 12.909283 4.291240 10.037696 0.137107 1.167116 0.84937150E+01 0.83059672E+02 1.709151 1.613390 -1.122211 2.355113 0.997622 3.217077 8.451215 0.545006 1.149245 -0.742125 -0.001880 -0.037970 -0.011827 0.039814 0.007982 -0.000354 -0.000725 -0.033467 -0.025877 -0.014233 -0.008639 0.022872 1.732925 1.376617 0.006978 -0.097533 2.016096 0.364536 1.806061 -0.000001 31 H -0.019421 8.238840 10.090712 0.131950 1.271536 0.95514654E+01 0.97344406E+02 1.899857 1.780630 -1.124870 2.350802 0.997384 3.461432 9.653637 0.482788 1.244826 -0.718783 0.014838 0.035977 -0.009525 0.040066 0.004701 -0.006230 0.001227 -0.032052 -0.040642 -0.018333 -0.005145 0.023478 1.944511 1.661420 0.313761 -0.277821 2.081468 -0.344569 2.090644 -0.000000 32 H 12.996677 8.375160 12.246696 0.096971 1.631863 0.12550162E+02 0.13887668E+03 2.356375 2.119452 -1.467619 2.174855 0.991889 4.114968 12.519225 0.412380 1.342237 -0.695542 0.010601 0.045580 0.017871 0.050093 0.013696 -0.002144 -0.005404 -0.029398 0.003572 -0.020686 -0.000499 0.021186 2.488284 1.848133 0.019223 -0.074606 2.945378 0.824354 2.671342 -0.000000 33 H 0.625627 11.709320 6.286814 0.095451 1.685846 0.13190598E+02 0.14675726E+03 2.354139 2.135054 -1.331603 2.232832 0.994054 4.000211 11.926502 0.424802 1.295938 -0.706616 -0.011782 0.032321 0.030352 0.045877 0.000417 -0.013005 0.003527 -0.001227 0.054591 -0.015265 -0.008358 0.023623 2.424969 1.785739 -0.211460 -0.143266 3.371614 0.444620 2.117554 -0.000000 34 H 0.233050 9.701440 7.378060 0.134393 1.128093 0.80921503E+01 0.78164616E+02 1.663595 1.567324 -1.092566 2.363307 0.998120 3.217036 8.393702 0.557025 1.138374 -0.744041 -0.014260 0.007578 0.036226 0.039662 -0.004849 -0.009108 0.015839 -0.005644 0.030536 -0.013549 -0.010700 0.024248 1.695733 1.407647 0.045035 -0.297264 1.537977 -0.171277 2.141575 -0.000001 35 H 1.387200 7.747520 4.042470 0.135969 1.155017 0.84426841E+01 0.82360363E+02 1.686709 1.600107 -1.125315 2.352036 0.997479 3.229635 8.448418 0.552103 1.137231 -0.744764 0.006851 -0.029639 -0.024550 0.039091 -0.003414 -0.008153 0.012671 -0.007410 0.040503 -0.013021 -0.009675 0.022696 1.693874 1.346062 -0.066048 -0.088038 2.138483 0.222459 1.597076 0.000001 36 H 1.775616 9.820720 3.044002 0.097795 1.426117 0.10660159E+02 0.11130247E+03 2.038284 1.869433 -0.973025 2.414749 0.997380 3.537564 9.879622 0.477175 1.229383 -0.723396 0.013656 -0.003705 -0.048215 0.050249 -0.002920 -0.008550 0.008354 -0.029693 0.040597 -0.023614 0.002270 0.021344 2.118070 1.653124 0.073267 -0.375276 1.796196 -0.381712 2.904889 0.000002 37 H 4.192118 26.321120 43.194786 0.086683 1.753596 0.13735491E+02 0.15508430E+03 2.442847 2.194979 -1.505339 2.146204 0.991611 4.250612 12.959491 0.412415 1.315369 -0.700767 -0.043490 -0.004454 0.005415 0.044052 0.004974 -0.006682 -0.010511 0.007247 0.003925 -0.012362 -0.002745 0.015107 2.598238 3.787214 0.132957 0.391104 1.873859 0.072618 2.133642 0.000001 38 H 5.160384 25.872400 1.038230 0.133351 1.379521 0.10627519E+02 0.11205910E+03 2.053563 1.914109 -1.414121 2.215586 0.993520 3.727374 10.829914 0.449322 1.292805 -0.706818 -0.025347 -0.011354 0.028875 0.040064 0.014881 -0.007014 -0.002643 0.012887 0.000846 -0.016535 -0.002417 0.018952 2.106729 2.102951 0.137042 -0.367825 1.719231 -0.328498 2.498007 0.000002 39 H 8.724101 26.960120 43.645422 0.123404 1.283993 0.98434514E+01 0.10289868E+03 2.005111 1.871825 -1.634897 2.095491 0.991567 4.114828 12.320248 0.438964 1.334794 -0.693856 0.034534 0.007383 0.002349 0.035393 0.004140 -0.001997 -0.000666 0.008522 -0.020875 -0.007227 -0.002458 0.009685 2.078912 2.781816 0.144043 0.173553 1.623389 -0.041472 1.831531 0.000000 40 H 7.615728 27.477000 41.679412 0.089645 1.484028 0.11765811E+02 0.12834622E+03 2.207731 2.047593 -1.508654 2.147425 0.991274 4.223465 12.833493 0.420192 1.336277 -0.695054 0.028103 0.019618 -0.028511 0.044581 0.004727 -0.002826 -0.001552 0.012843 -0.004769 -0.007249 -0.002414 0.009663 2.268579 2.110857 0.246018 -0.451272 1.967643 -0.397317 2.727237 0.000000 41 H 3.999298 23.552120 5.734564 0.087657 1.674159 0.12592869E+02 0.13911988E+03 2.369378 2.100654 -1.449813 2.175921 0.991924 4.142401 12.490034 0.421916 1.314062 -0.700989 -0.046685 0.007000 -0.004077 0.047383 -0.001097 0.005904 -0.003726 0.013086 -0.001462 -0.008340 -0.002216 0.010556 2.545000 3.790390 -0.011326 -0.167833 1.909945 -0.169227 1.934666 0.000001 42 H 5.161771 24.682440 4.086650 0.126512 1.411697 0.10691845E+02 0.11327333E+03 2.099548 1.927143 -1.525603 2.156992 0.992437 3.889865 11.449179 0.443838 1.302586 -0.703210 -0.022244 0.020283 -0.024217 0.038635 0.000409 0.013326 -0.005322 0.009286 -0.008192 -0.014307 -0.001774 0.016081 2.202532 2.110379 -0.272382 0.252252 2.091293 -0.644837 2.405923 0.000001 43 H 8.595091 23.378880 5.747818 0.127278 1.345218 0.10175470E+02 0.10771290E+03 2.112165 1.937130 -1.610794 2.113074 0.991488 4.137840 12.641736 0.418406 1.382912 -0.684818 0.033337 -0.001890 0.001685 0.033433 -0.005108 0.002082 -0.000736 0.009253 -0.005312 -0.006014 -0.002247 0.008261 2.203071 3.029956 -0.038438 0.001613 1.759803 -0.225987 1.819456 0.000001 44 H 7.314706 22.242880 7.298536 0.084288 1.372838 0.99778848E+01 0.10484354E+03 2.125027 1.902612 -1.444895 2.175442 0.991378 4.174057 12.602457 0.428459 1.360484 -0.689337 0.024386 -0.023170 0.028123 0.043845 0.000472 0.000661 -0.010430 0.014901 0.003403 -0.014857 0.006832 0.008025 2.302836 2.023284 -0.355500 0.385254 2.161700 -0.797848 2.723524 0.000000 45 H 13.533523 27.457120 1.541882 0.084040 1.523886 0.11392887E+02 0.12336029E+03 2.255107 2.018277 -1.478363 2.159971 0.991050 4.217284 12.793959 0.421896 1.340785 -0.694025 0.014535 0.015540 -0.036809 0.042517 0.004258 0.003034 -0.003088 0.004224 0.034237 -0.011250 -0.001016 0.012265 2.403201 2.631864 0.470381 -0.705946 1.947533 -0.424282 2.630207 0.000001 46 H 11.391686 26.764160 1.175188 0.118644 1.356754 0.10291085E+02 0.10841785E+03 2.062355 1.901697 -1.556167 2.133123 0.991894 4.045517 12.027905 0.441178 1.317809 -0.698411 -0.012142 0.004965 -0.032866 0.035387 0.002039 0.002969 -0.002478 -0.007760 0.022777 -0.008924 0.000259 0.008665 2.140915 2.201670 0.033252 0.457825 1.601191 -0.101180 2.619885 0.000001 47 H 11.212738 25.579880 5.027684 0.131278 1.198177 0.89094449E+01 0.91278099E+02 1.970380 1.825370 -1.407923 2.219141 0.992699 3.905356 11.758230 0.426293 1.402434 -0.682063 -0.016496 -0.013576 0.033106 0.039401 0.001141 -0.002539 -0.005705 0.007384 0.049666 -0.013118 -0.004862 0.017979 2.041194 2.076366 0.318976 -0.300157 1.847148 -0.445912 2.200068 0.000001 48 H 13.390642 26.278520 5.283928 0.092418 1.461122 0.10897278E+02 0.11610477E+03 2.167472 1.958144 -1.246264 2.276726 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0.49240102E+03 0.11648119E+05 9.611467 6.982233 0.561408 2.185635 0.999649 28.365945 75.398466 0.697378 0.371280 -1.122835 0.023286 0.123066 -0.060223 0.138976 -0.031788 0.026338 0.093792 0.197646 0.079865 -0.165870 0.070128 0.095742 12.204889 6.303342 -1.684417 -3.888896 11.399699 5.674485 18.911627 -0.000000 641 N 5.450309 7.706340 12.378352 -0.158547 35.812740 0.49722480E+03 0.11962824E+05 9.382742 7.416771 -0.307459 1.951412 0.996268 27.283413 76.677462 0.613645 0.414866 -1.076412 0.043896 0.008180 -0.097697 0.107417 -0.006345 0.024216 0.003909 -0.039597 -0.120863 -0.052003 0.011069 0.040934 11.143012 7.275024 -1.447383 -3.704783 10.656300 -0.148840 15.497712 0.000000 642 N 8.223322 3.254072 4.593836 -0.160711 34.990036 0.49633830E+03 0.11917527E+05 9.168144 7.370835 -0.267541 1.956620 0.997845 27.315397 76.299717 0.621457 0.410475 -1.080967 -0.014698 0.097517 0.055668 0.113246 0.006528 0.000433 -0.040723 0.042813 0.064990 -0.054665 0.010896 0.043769 10.547672 5.812386 -1.157148 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0.060234 0.073170 -0.095425 -0.012106 -0.121452 -0.159650 0.064407 0.095243 13.308533 19.798934 -0.142504 7.374801 6.971523 1.879943 13.155141 0.000002 646 N 2.119642 17.583576 3.849403 -0.368106 43.590305 0.54445457E+03 0.13289419E+05 10.381766 7.532323 0.319502 2.109805 0.998969 29.127385 80.256367 0.642147 0.390776 -1.101698 -0.065227 -0.051143 -0.096333 0.127084 -0.044568 -0.096634 -0.085934 -0.052204 -0.187591 -0.171387 0.068578 0.102809 13.318279 19.400981 -5.966181 -3.692085 10.352724 4.267832 10.201131 0.000003 647 N 12.482026 19.813828 6.644672 -0.167339 35.999886 0.46489696E+03 0.10957010E+05 9.257631 7.039970 -0.063158 2.027141 0.998327 26.730977 73.440002 0.650062 0.399776 -1.090556 0.057115 -0.050643 -0.080902 0.111229 0.023243 0.031034 -0.019120 0.009116 -0.062128 -0.052601 0.014630 0.037971 11.279349 12.832986 -0.404541 -0.843525 8.841172 5.256036 12.163889 0.000001 648 N 6.716822 15.627952 3.450016 -0.171675 35.994293 0.49423500E+03 0.11857188E+05 9.339580 7.324382 -0.244845 1.962464 0.997742 27.406604 76.580844 0.627217 0.407043 -1.082988 -0.106584 0.034457 -0.016357 0.113203 0.009733 -0.004600 0.008281 -0.074859 0.101007 -0.055863 0.018181 0.037683 11.073453 14.777356 -3.650930 1.692981 7.485415 1.015633 10.957589 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000187 The total net atomic charge of the unit cell is -0.000016 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= 1341312 The rms potential error without charges in kcal/mol is= 8.69602 The rms potential error with partial charges in kcal/mol is= 1.76849 The RRMSE value at monopole order= 0.20337 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.76304 The RRMSE value at monopole order with cloud penetration is= 0.20274 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70922 The RRMSE value at dipole order= 0.08156 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69489 The RRMSE value at dipole order with cloud penetration= 0.07991 ****************************************************** 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.