128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.836600 0.000000 0.000000 }, { -1.399344 14.696731 0.000000 }, { 0.000000 0.000000 17.415300 }] Zn 5.091076 11.208756 13.114243 0.933799 Zn 4.564808 10.836341 4.406593 0.933799 Zn 1.346180 3.487975 4.301057 0.933799 Zn 1.872448 3.860390 13.008707 0.933799 H 3.238957 1.900287 9.823971 0.111074 H 6.421505 8.203715 10.734791 0.110176 H 2.208497 9.364757 0.094043 0.137118 H 6.564020 8.385955 6.720564 0.108461 H 3.423266 12.911078 9.867509 0.112588 H 2.259075 10.594873 15.574503 0.134719 H 4.093641 7.689330 13.677977 0.132968 H 4.102817 6.407775 15.576244 0.134603 H -0.020329 5.448078 1.116321 0.111074 H 3.234379 13.841381 2.027141 0.110176 H -0.389213 12.680340 8.801693 0.137118 H 3.091864 13.659142 15.428214 0.108462 H 6.232618 9.134018 1.159859 0.112588 H -0.439791 11.450223 6.866853 0.134719 H 5.562243 14.355767 4.970327 0.132968 H 6.952411 0.940591 6.868594 0.134603 H 3.198299 12.796444 7.591329 0.111074 H 0.015751 6.493016 6.680509 0.110176 H 4.228759 5.331974 17.321257 0.137120 H -0.126764 6.310776 10.694736 0.108462 H 3.013990 1.785653 7.547791 0.112587 H 4.178181 4.101858 1.840797 0.134719 H 2.343615 7.007401 3.737323 0.132969 H 2.334439 8.288956 1.839056 0.134605 H 6.457585 9.248653 16.298979 0.111074 H 3.202877 0.855350 15.388159 0.110176 H 6.826469 2.016391 8.613607 0.137120 H 3.345392 1.037589 1.987086 0.108462 H 0.204638 5.562713 16.255441 0.112588 H 6.877047 3.246508 10.548447 0.134719 H 0.875013 0.340964 12.444973 0.132968 H -0.515155 13.756140 10.546706 0.134605 C 6.329258 8.514110 8.735340 0.105370 C 5.489655 9.727178 8.753975 -0.252281 C 3.637936 1.232615 12.262113 0.327899 C 4.062284 0.076276 10.116548 0.095163 C 3.435933 13.831534 12.287539 0.334974 C 3.515782 1.132824 9.379184 -0.169482 C 4.929521 10.177927 7.558937 0.327588 C 6.703944 7.862898 9.916620 -0.154788 C 3.198968 7.744148 16.791484 0.090819 C 5.243588 10.385592 9.964164 0.333052 C 4.194401 0.153728 11.581349 -0.253264 C 2.618518 9.017326 16.751429 -0.154422 C 6.790063 7.970772 7.521320 -0.163693 C 3.060685 13.632688 9.406700 -0.159796 C 2.654219 9.753486 15.591918 -0.026923 C 3.743347 8.034997 14.466716 -0.028775 C 3.739216 7.263565 15.601845 -0.153107 C 3.326626 13.530986 0.027690 0.105370 C 4.166229 12.317918 0.046325 -0.252281 C -0.419308 6.115751 3.554463 0.327899 C 6.992944 7.272089 1.408898 0.095163 C 6.219951 8.213562 3.579889 0.334974 C -0.297154 6.215541 0.671534 -0.169482 C 4.726363 11.867169 16.266587 0.327587 C 2.951940 14.182198 1.208970 -0.154788 C -1.379684 14.300948 8.083834 0.090819 C 4.412296 11.659505 1.256514 0.333052 C 6.860827 7.194638 2.873699 -0.253264 C -0.799234 13.027770 8.043779 -0.154423 C 2.865821 14.074324 16.228970 -0.163692 C 6.595199 8.412409 0.699050 -0.159797 C -0.834935 12.291611 6.884268 -0.026922 C 5.912537 14.010100 5.759066 -0.028775 C 7.316012 0.084800 6.894195 -0.153107 C 0.107998 6.182621 8.679960 0.105371 C 0.947601 4.969553 8.661325 -0.252282 C 2.799320 13.464116 5.153187 0.327899 C 2.374972 14.620455 7.298752 0.095163 C 3.001323 0.865197 5.127761 0.334974 C 2.921474 13.563907 8.036116 -0.169479 C 1.507735 4.518804 9.856363 0.327587 C -0.266688 6.833833 7.498680 -0.154795 C 3.238288 6.952583 0.623816 0.090821 C 1.193668 4.311139 7.451136 0.333052 C 2.242855 14.543003 5.833951 -0.253265 C 3.818738 5.679405 0.663871 -0.154423 C -0.352807 6.725959 9.893980 -0.163700 C 3.376571 1.064043 8.008600 -0.159793 C 3.783037 4.943245 1.823382 -0.026922 C 2.693909 6.661734 2.948584 -0.028775 C 2.698040 7.433166 1.813455 -0.153108 C 3.110630 1.165745 -0.027690 0.105371 C 2.271027 2.378813 17.368975 -0.252282 C 6.856564 8.580980 13.860837 0.327899 C -0.555688 7.424642 16.006402 0.095163 C 0.217305 6.483169 13.835411 0.334974 C 6.734410 8.481190 16.743766 -0.169479 C 1.710893 2.829562 1.148713 0.327587 C 3.485316 0.514533 16.206330 -0.154795 C -0.019660 0.395783 9.331466 0.090821 C 2.024960 3.037226 16.158786 0.333052 C -0.423571 7.502093 14.541601 -0.253265 C 7.236490 1.668961 9.371521 -0.154423 C 3.571435 0.622407 1.186330 -0.163700 C -0.157943 6.284322 16.716250 -0.159793 C 7.272191 2.405120 10.531032 -0.026922 C 0.524719 0.686631 11.656234 -0.028775 C -0.878756 14.611931 10.521105 -0.153107 N 3.977397 12.943117 12.790493 -0.452473 N 5.096177 10.839133 11.019531 -0.463722 N 3.247560 9.283190 14.480125 0.348463 N 4.505856 10.454667 6.512800 -0.481211 N 3.126027 2.164535 12.727101 -0.467401 N 5.678487 9.101979 4.082843 -0.452474 N 4.559707 11.205963 2.311881 -0.463722 N 6.408324 12.761906 5.772475 0.348463 N 5.150028 11.590430 15.220450 -0.481211 N 0.092601 5.183831 4.019451 -0.467401 N 2.459859 1.753614 4.624807 -0.452473 N 1.341079 3.857598 6.395769 -0.463722 N 3.189696 5.413541 2.935175 0.348463 N 1.931400 4.242064 10.902500 -0.481210 N 3.311229 12.532196 4.688199 -0.467401 N 0.758769 5.594752 13.332457 -0.452474 N 1.877549 3.490768 15.103419 -0.463723 N 0.028932 1.934825 11.642825 0.348463 N 1.287228 3.106301 2.194850 -0.481211 N 6.344655 9.512900 13.395849 -0.467401 O 3.328811 10.051241 13.394107 -0.497495 O 6.327073 11.993855 4.686457 -0.497495 O 3.108445 4.645490 4.021193 -0.497495 O 0.110183 2.702876 12.728843 -0.497495 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 5.091076 11.208756 13.114243 0.933799 122.095322 0.18908123E+04 0.60588944E+05 20.326176 14.545660 0.243778 1.924355 0.998351 46.996648 130.589949 0.455524 0.419614 -1.125390 0.024693 0.020274 -0.014062 0.034907 0.057128 0.022364 0.008627 0.099983 -0.144861 -0.053285 -0.050536 0.103821 26.054463 17.689020 -6.438234 -0.325199 27.575450 -5.825027 32.898918 -0.000011 2 Zn 4.564808 10.836341 4.406593 0.933799 122.095298 0.18908117E+04 0.60588921E+05 20.326173 14.545656 0.243778 1.924356 0.998351 46.996646 130.589934 0.455524 0.419614 -1.125390 -0.024693 -0.020274 -0.014062 0.034907 0.057128 -0.022364 -0.008627 0.099983 -0.144861 -0.053285 -0.050536 0.103821 26.054460 17.689021 -6.438232 0.325201 27.575441 5.825027 32.898917 -0.000011 3 Zn 1.346180 3.487975 4.301057 0.933799 122.095318 0.18908123E+04 0.60588948E+05 20.326175 14.545660 0.243778 1.924355 0.998351 46.996650 130.589953 0.455524 0.419614 -1.125390 -0.024693 -0.020274 0.014062 0.034907 0.057128 0.022364 0.008627 0.099983 -0.144861 -0.053285 -0.050536 0.103821 26.054460 17.689019 -6.438232 -0.325199 27.575448 -5.825027 32.898913 -0.000011 4 Zn 1.872448 3.860390 13.008707 0.933799 122.095320 0.18908122E+04 0.60588943E+05 20.326175 14.545659 0.243778 1.924355 0.998351 46.996651 130.589956 0.455524 0.419614 -1.125390 0.024693 0.020274 0.014062 0.034907 0.057128 -0.022364 -0.008627 0.099983 -0.144861 -0.053285 -0.050536 0.103821 26.054462 17.689023 -6.438232 0.325201 27.575444 5.825027 32.898919 -0.000011 5 H 3.238957 1.900287 9.823971 0.111074 1.014320 0.75769390E+01 0.74270523E+02 1.737869 1.664207 -1.184374 2.315540 0.995327 3.728303 10.848167 0.455860 1.370730 -0.688511 -0.010304 0.031511 0.015114 0.036436 -0.006085 0.003898 -0.000582 -0.017146 0.017555 -0.014072 0.005237 0.008835 1.760338 1.581158 -0.276227 -0.133133 1.982088 0.329960 1.717769 0.000001 6 H 6.421505 8.203715 10.734791 0.110176 1.051901 0.75717036E+01 0.73745112E+02 1.738980 1.630683 -1.077238 2.364181 0.996658 3.624582 10.300681 0.477518 1.316973 -0.699782 -0.010125 0.011762 0.032009 0.035573 -0.011032 -0.001794 -0.003145 -0.005530 0.024995 -0.016002 0.006424 0.009578 1.780111 1.484983 -0.209962 -0.261112 1.628022 0.290650 2.227329 0.000002 7 H 2.208497 9.364757 0.094043 0.137118 0.997521 0.75372091E+01 0.73191207E+02 1.683273 1.637224 -0.900385 2.475007 0.998691 3.356957 9.469119 0.472956 1.333635 -0.698865 -0.019502 0.014820 0.031436 0.039853 -0.012840 -0.008751 0.002232 -0.011575 0.020980 -0.019111 0.003023 0.016089 1.681238 1.557798 -0.073645 -0.259901 1.551055 0.095405 1.934861 0.000003 8 H 6.564020 8.385955 6.720564 0.108461 1.051059 0.75936833E+01 0.74116412E+02 1.743836 1.637051 -1.093327 2.352517 0.996449 3.687687 10.539203 0.474177 1.323437 -0.697949 -0.008409 0.014894 -0.032563 0.036781 -0.009681 -0.003498 -0.000231 -0.008829 0.022160 -0.014761 0.005644 0.009117 1.782850 1.457138 -0.212923 0.185437 1.737419 -0.339937 2.153994 0.000002 9 H 3.423266 12.911078 9.867509 0.112588 1.045532 0.77643389E+01 0.76232475E+02 1.745843 1.663455 -1.078862 2.364238 0.996883 3.646463 10.464947 0.466790 1.336439 -0.695988 0.012705 -0.030071 0.016907 0.036764 -0.005642 0.000429 0.001705 -0.020741 0.021008 -0.015339 0.005998 0.009341 1.776152 1.596838 -0.328720 0.196503 1.966700 -0.348497 1.764917 -0.000000 10 H 2.259075 10.594873 15.574503 0.134719 1.055675 0.78053135E+01 0.76358590E+02 1.745122 1.661555 -0.936004 2.461699 0.998589 3.344285 9.427489 0.472029 1.326387 -0.700746 -0.025636 0.042476 0.003952 0.049770 -0.015664 -0.009104 -0.000363 -0.011854 -0.003185 -0.019539 0.000937 0.018602 1.772493 1.586880 -0.290134 0.016027 2.291848 -0.061691 1.438750 0.000000 11 H 4.093641 7.689330 13.677977 0.132968 1.080101 0.79876585E+01 0.78335191E+02 1.749362 1.663860 -0.936465 2.456898 0.998655 3.322933 9.277992 0.480533 1.299707 -0.706650 0.016974 -0.023921 -0.039999 0.049600 -0.011801 -0.007280 0.007677 -0.023160 0.032709 -0.022445 0.001394 0.021052 1.776536 1.620231 -0.088879 -0.329728 1.534178 0.244657 2.175198 -0.000003 12 H 4.102817 6.407775 15.576244 0.134603 1.002346 0.75323648E+01 0.73070507E+02 1.682840 1.631465 -0.872658 2.485267 0.998904 3.356771 9.437684 0.476475 1.325121 -0.700578 0.016512 -0.035923 -0.001510 0.039565 -0.012682 -0.005028 0.001221 -0.019974 0.010559 -0.018631 0.003293 0.015339 1.685328 1.515383 -0.216529 -0.008297 2.023690 -0.084343 1.516910 -0.000002 13 H -0.020329 5.448078 1.116321 0.111074 1.014319 0.75769354E+01 0.74270477E+02 1.737868 1.664206 -1.184374 2.315540 0.995327 3.728302 10.848163 0.455860 1.370730 -0.688511 0.010304 -0.031511 0.015114 0.036436 -0.006085 -0.003898 0.000582 -0.017147 0.017555 -0.014072 0.005237 0.008835 1.760338 1.581157 -0.276227 0.133133 1.982087 -0.329960 1.717769 0.000001 14 H 3.234379 13.841381 2.027141 0.110176 1.051900 0.75716972E+01 0.73745032E+02 1.738979 1.630682 -1.077237 2.364181 0.996658 3.624580 10.300673 0.477518 1.316972 -0.699782 0.010125 -0.011762 0.032009 0.035573 -0.011032 0.001794 0.003145 -0.005530 0.024995 -0.016002 0.006424 0.009578 1.780110 1.484982 -0.209962 0.261112 1.628021 -0.290649 2.227328 0.000002 15 H -0.389213 12.680340 8.801693 0.137118 0.997520 0.75372038E+01 0.73191138E+02 1.683272 1.637223 -0.900385 2.475007 0.998691 3.356957 9.469116 0.472956 1.333635 -0.698865 0.019502 -0.014820 0.031436 0.039853 -0.012840 0.008751 -0.002232 -0.011575 0.020980 -0.019111 0.003023 0.016089 1.681237 1.557797 -0.073645 0.259901 1.551053 -0.095405 1.934860 0.000003 16 H 3.091864 13.659142 15.428214 0.108462 1.051059 0.75936787E+01 0.74116356E+02 1.743835 1.637050 -1.093327 2.352517 0.996449 3.687686 10.539199 0.474178 1.323436 -0.697949 0.008409 -0.014894 -0.032563 0.036781 -0.009681 0.003498 0.000231 -0.008829 0.022160 -0.014761 0.005644 0.009117 1.782849 1.457137 -0.212922 -0.185437 1.737418 0.339937 2.153993 0.000002 17 H 6.232618 9.134018 1.159859 0.112588 1.045531 0.77643273E+01 0.76232339E+02 1.745842 1.663454 -1.078862 2.364238 0.996883 3.646462 10.464945 0.466790 1.336439 -0.695988 -0.012705 0.030071 0.016907 0.036764 -0.005642 -0.000429 -0.001705 -0.020741 0.021008 -0.015339 0.005998 0.009341 1.776151 1.596837 -0.328719 -0.196503 1.966698 0.348497 1.764917 -0.000000 18 H -0.439791 11.450223 6.866853 0.134719 1.055676 0.78053251E+01 0.76358730E+02 1.745123 1.661556 -0.936004 2.461699 0.998589 3.344286 9.427493 0.472028 1.326387 -0.700746 0.025636 -0.042476 0.003952 0.049770 -0.015664 0.009104 0.000363 -0.011854 -0.003185 -0.019539 0.000937 0.018602 1.772494 1.586880 -0.290134 -0.016027 2.291850 0.061692 1.438751 0.000000 19 H 5.562243 14.355767 4.970327 0.132968 1.080101 0.79876588E+01 0.78335188E+02 1.749361 1.663860 -0.936465 2.456898 0.998655 3.322933 9.277989 0.480533 1.299706 -0.706650 -0.016974 0.023921 -0.039999 0.049600 -0.011801 0.007280 -0.007677 -0.023160 0.032709 -0.022445 0.001394 0.021052 1.776535 1.620231 -0.088879 0.329728 1.534178 -0.244657 2.175197 -0.000002 20 H 6.952411 0.940591 6.868594 0.134603 1.002347 0.75323714E+01 0.73070580E+02 1.682840 1.631465 -0.872658 2.485267 0.998904 3.356771 9.437682 0.476475 1.325120 -0.700578 -0.016512 0.035923 -0.001510 0.039565 -0.012682 0.005028 -0.001221 -0.019974 0.010559 -0.018631 0.003293 0.015339 1.685328 1.515383 -0.216529 0.008297 2.023690 0.084344 1.516910 -0.000002 21 H 3.198299 12.796444 7.591329 0.111074 1.014321 0.75769450E+01 0.74270600E+02 1.737870 1.664208 -1.184374 2.315539 0.995327 3.728304 10.848173 0.455860 1.370731 -0.688511 0.010304 -0.031511 -0.015114 0.036436 -0.006085 0.003898 -0.000582 -0.017147 0.017555 -0.014072 0.005237 0.008835 1.760340 1.581159 -0.276227 -0.133134 1.982090 0.329961 1.717770 0.000001 22 H 0.015751 6.493016 6.680509 0.110176 1.051897 0.75716733E+01 0.73744742E+02 1.738976 1.630680 -1.077234 2.364183 0.996659 3.624576 10.300658 0.477518 1.316973 -0.699782 0.010125 -0.011762 -0.032009 0.035573 -0.011032 -0.001794 -0.003145 -0.005530 0.024995 -0.016001 0.006424 0.009578 1.780107 1.484980 -0.209962 -0.261111 1.628019 0.290648 2.227322 0.000002 23 H 4.228759 5.331974 17.321257 0.137120 0.997519 0.75371891E+01 0.73190956E+02 1.683269 1.637221 -0.900382 2.475008 0.998691 3.356953 9.469101 0.472957 1.333634 -0.698865 0.019502 -0.014820 -0.031436 0.039852 -0.012840 -0.008751 0.002232 -0.011575 0.020980 -0.019111 0.003023 0.016089 1.681234 1.557795 -0.073645 -0.259900 1.551052 0.095405 1.934856 0.000003 24 H -0.126764 6.310776 10.694736 0.108462 1.051055 0.75936537E+01 0.74116060E+02 1.743833 1.637049 -1.093324 2.352519 0.996449 3.687682 10.539188 0.474177 1.323438 -0.697949 0.008409 -0.014894 0.032563 0.036781 -0.009681 -0.003498 -0.000231 -0.008829 0.022160 -0.014761 0.005644 0.009117 1.782847 1.457136 -0.212922 0.185436 1.737416 -0.339935 2.153988 0.000002 25 H 3.013990 1.785653 7.547791 0.112587 1.045534 0.77643543E+01 0.76232667E+02 1.745846 1.663457 -1.078864 2.364237 0.996883 3.646466 10.464959 0.466790 1.336439 -0.695988 -0.012705 0.030071 -0.016907 0.036764 -0.005642 0.000429 0.001705 -0.020742 0.021008 -0.015339 0.005998 0.009341 1.776154 1.596840 -0.328721 0.196504 1.966703 -0.348499 1.764920 -0.000000 26 H 4.178181 4.101858 1.840797 0.134719 1.055673 0.78052989E+01 0.76358414E+02 1.745120 1.661554 -0.936003 2.461700 0.998589 3.344282 9.427479 0.472029 1.326387 -0.700746 0.025636 -0.042476 -0.003952 0.049770 -0.015664 -0.009104 -0.000363 -0.011854 -0.003185 -0.019539 0.000937 0.018602 1.772491 1.586878 -0.290134 0.016027 2.291846 -0.061691 1.438749 0.000000 27 H 2.343615 7.007401 3.737323 0.132969 1.080101 0.79876589E+01 0.78335193E+02 1.749362 1.663860 -0.936465 2.456897 0.998655 3.322933 9.277991 0.480533 1.299706 -0.706650 -0.016974 0.023921 0.039999 0.049600 -0.011801 -0.007280 0.007677 -0.023160 0.032709 -0.022445 0.001394 0.021052 1.776535 1.620231 -0.088879 -0.329728 1.534178 0.244657 2.175197 -0.000003 28 H 2.334439 8.288956 1.839056 0.134605 1.002344 0.75323471E+01 0.73070287E+02 1.682837 1.631462 -0.872656 2.485268 0.998904 3.356767 9.437667 0.476476 1.325119 -0.700578 -0.016512 0.035923 0.001510 0.039565 -0.012682 -0.005028 0.001221 -0.019974 0.010559 -0.018631 0.003292 0.015339 1.685325 1.515381 -0.216529 -0.008297 2.023686 -0.084343 1.516907 -0.000002 29 H 6.457585 9.248653 16.298979 0.111074 1.014320 0.75769421E+01 0.74270561E+02 1.737869 1.664207 -1.184374 2.315540 0.995327 3.728303 10.848168 0.455860 1.370730 -0.688511 -0.010304 0.031512 -0.015114 0.036436 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C 5.243588 10.385592 9.964164 0.333052 37.280258 0.32720888E+03 0.71779959E+04 9.776999 6.301724 0.317044 2.120273 0.999790 24.706878 69.014903 0.613484 0.455119 -1.038951 -0.006984 -0.030727 -0.014242 0.034580 -0.064249 0.046970 -0.087366 0.000084 -0.252460 -0.129927 -0.016385 0.146312 11.901054 6.188760 -1.819169 -3.245041 9.153979 6.027720 20.360424 0.000006 47 C 4.194401 0.153728 11.581349 -0.253264 55.573044 0.55172527E+03 0.13639304E+05 11.990317 7.639656 0.134830 2.007770 0.999289 30.729030 87.868210 0.624570 0.396694 -1.087291 0.001352 -0.002596 -0.032756 0.032887 -0.101996 0.017944 0.011354 -0.155909 0.159308 -0.157048 0.055120 0.101929 15.020329 10.825049 -6.423267 1.372889 15.804365 -0.701965 18.431572 -0.000002 48 C 2.618518 9.017326 16.751429 -0.154422 30.759832 0.46187606E+03 0.11085524E+05 8.677792 7.311898 -0.127801 1.937870 0.998112 30.114228 89.071641 0.587908 0.434076 -1.047387 -0.007895 0.004044 -0.003765 0.009636 -0.005521 -0.005297 0.005923 0.031897 0.000474 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0.686631 11.656234 -0.028775 27.405180 0.38403330E+03 0.87977617E+04 8.084672 6.708931 0.035379 2.022461 0.998248 27.509667 79.382390 0.608322 0.439510 -1.044588 -0.002951 0.009641 -0.005892 0.011678 -0.005842 -0.006587 -0.015294 0.003286 0.014812 -0.019530 0.002958 0.016572 8.703867 5.823045 -1.021663 1.245687 9.832565 2.204412 10.455990 -0.000003 104 C -0.878756 14.611931 10.521105 -0.153107 30.591350 0.45543475E+03 0.10892698E+05 8.637290 7.255926 -0.071273 1.956842 0.998462 29.991615 88.555950 0.590753 0.433502 -1.047726 0.006294 0.004746 0.006700 0.010346 -0.002298 -0.003254 -0.002221 -0.007870 -0.044260 -0.015567 0.003568 0.012000 9.270514 6.294383 -0.681776 1.625615 8.933887 2.498179 12.583273 -0.000002 105 N 3.977397 12.943117 12.790493 -0.452473 58.487008 0.62797605E+03 0.15802380E+05 12.213273 8.067542 0.561784 2.162869 0.998918 30.744415 84.562654 0.626262 0.388661 -1.108950 -0.022310 -0.021015 0.022196 0.037842 0.043310 -0.025968 0.088505 -0.008420 0.286210 -0.122456 -0.016108 0.138564 15.647117 11.188770 -7.660204 4.188100 22.025694 -8.869649 13.726886 -0.000011 106 N 5.096177 10.839133 11.019531 -0.463722 55.192871 0.63127305E+03 0.15894807E+05 11.714103 8.071645 0.633633 2.182942 0.999083 30.855074 84.694614 0.628536 0.387024 -1.110913 -0.036210 -0.010421 0.015192 0.040627 -0.067502 0.022119 -0.074698 0.004139 -0.278580 -0.125993 -0.009055 0.135048 14.217617 7.600252 -1.497743 -3.440473 9.854878 4.381482 25.197721 -0.000017 107 N 3.247560 9.283190 14.480125 0.348463 21.665061 0.26023745E+03 0.52946551E+04 6.460916 5.202191 -0.017439 2.108478 0.999356 20.764279 52.657069 0.771977 0.389973 -1.099548 -0.002433 0.038361 -0.060700 0.071847 -0.026085 -0.006613 -0.014899 -0.037887 0.087513 -0.048918 0.012272 0.036645 7.154959 4.753879 -0.686991 -1.546978 8.128997 -1.874814 8.582001 0.000000 108 N 4.505856 10.454667 6.512800 -0.481211 50.982148 0.65364970E+03 0.16648275E+05 11.205991 8.272376 0.385979 2.097006 0.998163 31.657413 88.192424 0.612541 0.392597 -1.103885 -0.007096 0.003598 -0.001487 0.008094 -0.057335 -0.072286 0.048761 -0.082031 -0.265178 -0.129414 -0.011918 0.141332 13.085114 8.660306 -1.471506 3.963271 9.428059 -3.932749 21.166977 -0.000005 109 N 3.126027 2.164535 12.727101 -0.467401 53.845066 0.64602414E+03 0.16398764E+05 11.607907 8.221435 0.414400 2.109419 0.998335 31.355996 87.082791 0.614987 0.392354 -1.104533 -0.003109 0.002405 0.019756 0.020143 0.026063 0.038382 -0.077278 0.076456 0.322940 -0.130716 -0.008545 0.139261 13.979278 12.506578 -7.469367 -3.377832 18.106381 6.016274 11.324874 -0.000016 110 N 5.678487 9.101979 4.082843 -0.452474 58.487057 0.62797662E+03 0.15802398E+05 12.213280 8.067546 0.561782 2.162868 0.998918 30.744425 84.562695 0.626262 0.388661 -1.108950 0.022310 0.021015 0.022197 0.037842 0.043310 0.025968 -0.088505 -0.008420 0.286211 -0.122456 -0.016108 0.138564 15.647127 11.188777 -7.660209 -4.188103 22.025707 8.869657 13.726898 -0.000011 111 N 4.559707 11.205963 2.311881 -0.463722 55.192892 0.63127334E+03 0.15894815E+05 11.714105 8.071647 0.633633 2.182942 0.999083 30.855076 84.694615 0.628536 0.387024 -1.110913 0.036210 0.010421 0.015192 0.040627 -0.067502 -0.022119 0.074698 0.004139 -0.278580 -0.125993 -0.009055 0.135048 14.217620 7.600253 -1.497744 3.440472 9.854883 -4.381485 25.197725 -0.000016 112 N 6.408324 12.761906 5.772475 0.348463 21.665074 0.26023763E+03 0.52946598E+04 6.460919 5.202192 -0.017440 2.108478 0.999356 20.764283 52.657080 0.771977 0.389973 -1.099548 0.002433 -0.038361 -0.060700 0.071847 -0.026085 0.006613 0.014899 -0.037887 0.087513 -0.048918 0.012273 0.036645 7.154962 4.753881 -0.686988 1.546980 8.128997 1.874818 8.582009 0.000000 113 N 5.150028 11.590430 15.220450 -0.481211 50.982120 0.65364927E+03 0.16648262E+05 11.205987 8.272373 0.385979 2.097006 0.998163 31.657407 88.192401 0.612541 0.392597 -1.103885 0.007096 -0.003598 -0.001487 0.008094 -0.057335 0.072286 -0.048761 -0.082031 -0.265178 -0.129414 -0.011918 0.141332 13.085108 8.660301 -1.471502 -3.963269 9.428049 3.932739 21.166974 -0.000005 114 N 0.092601 5.183831 4.019451 -0.467401 53.845043 0.64602400E+03 0.16398759E+05 11.607904 8.221434 0.414400 2.109419 0.998335 31.355991 87.082773 0.614987 0.392354 -1.104533 0.003109 -0.002405 0.019756 0.020143 0.026063 -0.038382 0.077278 0.076456 0.322941 -0.130716 -0.008545 0.139261 13.979273 12.506574 -7.469363 3.377830 18.106374 -6.016271 11.324871 -0.000017 115 N 2.459859 1.753614 4.624807 -0.452473 58.487008 0.62797606E+03 0.15802380E+05 12.213273 8.067542 0.561784 2.162868 0.998918 30.744415 84.562654 0.626262 0.388661 -1.108950 0.022310 0.021015 -0.022197 0.037843 0.043310 -0.025969 0.088505 -0.008420 0.286211 -0.122456 -0.016108 0.138564 15.647116 11.188769 -7.660204 4.188100 22.025693 -8.869649 13.726886 -0.000011 116 N 1.341079 3.857598 6.395769 -0.463722 55.192862 0.63127297E+03 0.15894804E+05 11.714102 8.071644 0.633634 2.182942 0.999083 30.855073 84.694605 0.628536 0.387024 -1.110913 0.036210 0.010421 -0.015192 0.040627 -0.067502 0.022119 -0.074698 0.004139 -0.278580 -0.125993 -0.009055 0.135048 14.217614 7.600251 -1.497743 -3.440472 9.854878 4.381482 25.197715 -0.000017 117 N 3.189696 5.413541 2.935175 0.348463 21.665066 0.26023752E+03 0.52946569E+04 6.460917 5.202191 -0.017439 2.108478 0.999356 20.764282 52.657076 0.771977 0.389972 -1.099548 0.002433 -0.038361 0.060700 0.071847 -0.026085 -0.006613 -0.014899 -0.037887 0.087513 -0.048918 0.012273 0.036646 7.154959 4.753879 -0.686991 -1.546978 8.128997 -1.874815 8.582001 0.000000 118 N 1.931400 4.242064 10.902500 -0.481210 50.982119 0.65364929E+03 0.16648262E+05 11.205986 8.272373 0.385980 2.097007 0.998163 31.657404 88.192388 0.612541 0.392597 -1.103885 0.007096 -0.003598 0.001487 0.008094 -0.057335 -0.072286 0.048761 -0.082031 -0.265178 -0.129414 -0.011918 0.141332 13.085108 8.660302 -1.471506 3.963269 9.428055 -3.932747 21.166965 -0.000005 119 N 3.311229 12.532196 4.688199 -0.467401 53.845085 0.64602439E+03 0.16398772E+05 11.607910 8.221437 0.414400 2.109418 0.998335 31.356001 87.082812 0.614987 0.392354 -1.104533 0.003109 -0.002405 -0.019756 0.020143 0.026063 0.038382 -0.077278 0.076456 0.322941 -0.130716 -0.008545 0.139261 13.979282 12.506582 -7.469370 -3.377833 18.106387 6.016276 11.324877 -0.000017 120 N 0.758769 5.594752 13.332457 -0.452474 58.487061 0.62797669E+03 0.15802400E+05 12.213281 8.067547 0.561782 2.162868 0.998918 30.744426 84.562700 0.626262 0.388661 -1.108950 -0.022310 -0.021015 -0.022197 0.037842 0.043310 0.025968 -0.088505 -0.008420 0.286211 -0.122456 -0.016108 0.138564 15.647127 11.188777 -7.660209 -4.188103 22.025708 8.869656 13.726897 -0.000011 121 N 1.877549 3.490768 15.103419 -0.463723 55.192907 0.63127354E+03 0.15894822E+05 11.714108 8.071648 0.633633 2.182941 0.999083 30.855079 84.694630 0.628536 0.387024 -1.110913 -0.036210 -0.010421 -0.015192 0.040627 -0.067502 -0.022119 0.074698 0.004139 -0.278580 -0.125993 -0.009055 0.135048 14.217624 7.600255 -1.497745 3.440474 9.854886 -4.381487 25.197730 -0.000016 122 N 0.028932 1.934825 11.642825 0.348463 21.665074 0.26023763E+03 0.52946598E+04 6.460919 5.202192 -0.017440 2.108478 0.999356 20.764283 52.657080 0.771977 0.389973 -1.099548 -0.002433 0.038361 0.060700 0.071847 -0.026085 0.006613 0.014899 -0.037887 0.087513 -0.048918 0.012272 0.036645 7.154962 4.753881 -0.686988 1.546980 8.128996 1.874818 8.582009 0.000000 123 N 1.287228 3.106301 2.194850 -0.481211 50.982119 0.65364928E+03 0.16648262E+05 11.205987 8.272374 0.385979 2.097006 0.998163 31.657407 88.192401 0.612541 0.392597 -1.103885 -0.007096 0.003598 0.001487 0.008094 -0.057335 0.072286 -0.048761 -0.082031 -0.265178 -0.129414 -0.011918 0.141332 13.085108 8.660302 -1.471502 -3.963269 9.428049 3.932740 21.166973 -0.000005 124 N 6.344655 9.512900 13.395849 -0.467401 53.845069 0.64602435E+03 0.16398771E+05 11.607909 8.221438 0.414399 2.109418 0.998335 31.355996 87.082800 0.614987 0.392354 -1.104533 -0.003109 0.002406 -0.019756 0.020143 0.026063 -0.038382 0.077278 0.076456 0.322940 -0.130716 -0.008545 0.139261 13.979279 12.506580 -7.469367 3.377832 18.106382 -6.016274 11.324876 -0.000016 125 O 3.328811 10.051241 13.394107 -0.497495 34.515397 0.50347550E+03 0.11883634E+05 8.413837 6.931006 0.416634 2.174937 0.998765 27.332613 70.748970 0.725253 0.357804 -1.142117 -0.012118 -0.035530 0.042685 0.056844 0.062369 -0.005566 -0.167596 -0.053769 0.264064 -0.164878 -0.052299 0.217177 9.685165 6.726880 1.622124 -1.582457 9.847335 -5.351391 12.481279 -0.000006 126 O 6.327073 11.993855 4.686457 -0.497495 34.515393 0.50347537E+03 0.11883630E+05 8.413836 6.931004 0.416635 2.174937 0.998765 27.332616 70.748971 0.725254 0.357804 -1.142117 0.012118 0.035530 0.042685 0.056844 0.062369 0.005566 0.167596 -0.053769 0.264064 -0.164878 -0.052299 0.217177 9.685163 6.726880 1.622125 1.582459 9.847330 5.351389 12.481278 -0.000006 127 O 3.108445 4.645490 4.021193 -0.497495 34.515397 0.50347551E+03 0.11883634E+05 8.413837 6.931006 0.416634 2.174936 0.998765 27.332615 70.748975 0.725253 0.357804 -1.142117 0.012118 0.035530 -0.042685 0.056844 0.062369 -0.005567 -0.167596 -0.053769 0.264064 -0.164878 -0.052299 0.217177 9.685164 6.726880 1.622124 -1.582457 9.847334 -5.351391 12.481278 -0.000006 128 O 0.110183 2.702876 12.728843 -0.497495 34.515402 0.50347553E+03 0.11883634E+05 8.413838 6.931006 0.416635 2.174937 0.998765 27.332617 70.748980 0.725253 0.357804 -1.142117 -0.012118 -0.035530 -0.042685 0.056844 0.062370 0.005566 0.167596 -0.053769 0.264064 -0.164878 -0.052299 0.217177 9.685165 6.726881 1.622125 1.582459 9.847333 5.351391 12.481281 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000251 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= 42594 The rms potential error without charges in kcal/mol is= 5.10992 The rms potential error with partial charges in kcal/mol is= 0.53901 The RRMSE value at monopole order= 0.10548 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54465 The RRMSE value at monopole order with cloud penetration is= 0.10659 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.83786 The RRMSE value at dipole order= 0.16397 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84709 The RRMSE value at dipole order with cloud penetration= 0.16577 ****************************************************** 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.