172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.752700 0.000000 0.000000 }, { 0.000000 12.482900 0.000000 }, { -0.138271 0.000000 16.608324 }] Zn 7.519759 9.386766 12.447441 0.750626 Zn 4.094670 3.096134 4.160883 0.750626 Zn 9.901885 3.145316 12.465045 0.750626 Zn 1.712544 9.337584 4.143279 0.750626 H 8.566638 9.229856 9.587985 0.085624 H 9.526667 11.532951 12.572501 0.091527 H 10.256690 10.077445 8.315788 0.136542 H 11.178654 0.034952 11.355111 0.138935 H 0.827816 0.063663 9.406955 0.124190 H 0.760868 11.331977 8.413777 0.126528 H 0.752321 6.051710 15.510514 0.123918 H 0.784523 7.316228 16.442241 0.123773 H 11.211437 6.242698 13.487620 0.138481 H 10.284466 8.638167 16.555177 0.133010 H 9.573926 7.278779 12.260265 0.092148 H 8.641646 9.573136 15.259728 0.083163 H 3.047791 3.253044 7.020339 0.085624 H 2.087762 0.949949 4.035823 0.091527 H 1.357739 2.405455 8.292536 0.136542 H 0.435775 -0.034952 5.253213 0.138935 H 10.786613 12.419237 7.201369 0.124190 H 10.853561 1.150923 8.194547 0.126528 H 10.862108 6.431190 1.097810 0.123918 H 10.829906 5.166672 0.166083 0.123773 H 0.402992 6.240202 3.120704 0.138481 H 1.329963 3.844733 0.053147 0.133010 H 2.040503 5.204121 4.348059 0.092148 H 2.972783 2.909764 1.348596 0.083163 H 8.855006 2.988406 15.324501 0.085624 H 7.894977 5.291501 12.339985 0.091527 H 7.303225 3.835995 -0.011626 0.136542 H 6.242990 6.276402 13.557375 0.138935 H 4.841127 6.305113 15.505531 0.124190 H 4.908076 5.090527 16.498709 0.126528 H 4.916622 12.293160 9.401972 0.123919 H 4.884420 1.074778 8.470245 0.123774 H 6.210207 0.001248 11.424866 0.138481 H 7.137178 2.396717 8.357309 0.133009 H 7.847717 1.037329 12.652221 0.092148 H 8.779997 3.331686 9.652758 0.083163 H 2.759423 9.494494 1.283823 0.085624 H 3.719452 7.191399 4.268339 0.091527 H 4.449475 8.646905 0.011626 0.136542 H 5.371439 6.206498 3.050949 0.138935 H 6.773302 6.177787 1.102793 0.124190 H 6.706353 7.392373 0.109615 0.126528 H 6.697807 0.189740 7.206352 0.123918 H 6.730009 11.408122 8.138079 0.123774 H 5.404222 -0.001248 5.183458 0.138481 H 4.477251 10.086183 8.251015 0.133010 H 3.766712 11.445571 3.956103 0.092148 H 2.834432 9.151214 6.955566 0.083163 C 6.180950 8.249949 10.421723 0.606089 C 5.971144 7.178916 9.365434 -0.213896 C 4.780471 7.051590 8.674528 0.158226 C 4.617427 6.144083 7.648133 0.155371 C 6.152317 12.180814 1.297110 0.158865 C 6.365013 11.249589 0.312236 0.148296 C 5.953499 11.522965 15.578608 -0.219901 C 6.191692 10.481891 14.495745 0.617874 C 9.114783 9.886457 9.955029 0.084073 C 9.669082 11.247093 11.700564 0.087035 C 10.119059 10.400752 9.177760 -0.197881 C 10.671712 11.835037 10.979763 -0.189347 C 10.925833 11.401881 9.677670 0.207583 C 0.235494 12.027274 8.840611 -0.234965 C 0.204853 6.644648 16.050284 -0.230042 C 10.932911 7.311235 15.180008 0.202702 C 10.701701 6.919271 13.871272 -0.193640 C 10.148301 8.331087 15.688223 -0.203589 C 9.704091 7.540920 13.142167 0.089375 C 9.161765 8.891570 14.899327 0.081634 C 5.433479 4.232951 6.186601 0.606089 C 5.643285 5.303984 7.242890 -0.213896 C 6.833958 5.431310 7.933796 0.158226 C 6.997002 6.338817 8.960191 0.155372 C 5.462112 0.302086 15.311214 0.158866 C 5.249416 1.233311 16.296088 0.148296 C 5.660930 0.959935 1.029716 -0.219900 C 5.422737 2.001009 2.112579 0.617873 C 2.499646 2.596443 6.653295 0.084073 C 1.945347 1.235807 4.907760 0.087035 C 1.495370 2.082148 7.430564 -0.197881 C 0.942717 0.647863 5.628561 -0.189347 C 0.688596 1.081019 6.930654 0.207583 C 11.378935 0.455626 7.767713 -0.234965 C 11.409576 5.838252 0.558040 -0.230042 C 0.681518 5.171665 1.428316 0.202702 C 0.912728 5.563629 2.737052 -0.193640 C 1.466128 4.151813 0.920101 -0.203589 C 1.910338 4.941980 3.466157 0.089375 C 2.452664 3.591330 1.708997 0.081634 C 11.240694 2.008499 14.490763 0.606089 C 11.450500 0.937466 15.547052 -0.213896 C 0.888473 0.810140 16.237958 0.158226 C 1.189788 12.385533 0.656029 0.155371 C 11.407598 5.939364 7.007052 0.158865 C 11.194901 5.008139 7.991926 0.148296 C 11.468144 5.281515 9.333878 -0.219901 C 11.229951 4.240441 10.416741 0.617874 C 8.306860 3.645007 14.957457 0.084073 C 7.752562 5.005643 13.211922 0.087035 C 7.302585 4.159302 15.734726 -0.197882 C 6.749932 5.593587 13.932723 -0.189347 C 6.495810 5.160431 15.234816 0.207583 C 5.433449 5.785824 16.071875 -0.234965 C 5.464091 0.403198 8.862202 -0.230042 C 6.488732 1.069785 9.732478 0.202702 C 6.719942 0.677821 11.041214 -0.193640 C 7.273343 2.089637 9.224263 -0.203589 C 7.717553 1.299470 11.770319 0.089376 C 8.259878 2.650120 10.013159 0.081634 C 0.373735 10.474401 2.117561 0.606089 C 0.163929 11.545434 1.061272 -0.213896 C 10.725956 11.672760 0.370366 0.158226 C 10.424641 0.097367 15.952295 0.155372 C 0.206831 6.543536 9.601272 0.158866 C 0.419528 7.474761 8.616398 0.148296 C 0.146285 7.201385 7.274446 -0.219900 C 0.384478 8.242459 6.191583 0.617874 C 3.307569 8.837893 1.650867 0.084073 C 3.861867 7.477257 3.396402 0.087035 C 4.311844 8.323598 0.873598 -0.197882 C 4.864497 6.889313 2.675601 -0.189347 C 5.118619 7.322469 1.373508 0.207583 C 6.180980 6.697076 0.536449 -0.234965 C 6.150338 12.079702 7.746122 -0.230042 C 5.125697 11.413115 6.875846 0.202702 C 4.894487 11.805079 5.567110 -0.193640 C 4.341086 10.393263 7.384061 -0.203589 C 3.896876 11.183430 4.838005 0.089376 C 3.354551 9.832780 6.595165 0.081634 N 8.881015 10.279668 11.212280 -0.232925 N 8.918402 8.499607 13.638756 -0.233123 N 2.733414 2.203232 5.396044 -0.232925 N 2.696027 3.983293 2.969568 -0.233123 N 8.540629 4.038218 13.700206 -0.232925 N 8.503242 2.258157 11.273730 -0.233123 N 3.073800 8.444682 2.908118 -0.232925 N 3.111187 10.224743 5.334594 -0.233123 O 6.808032 7.855489 11.471369 -0.546276 O 5.805472 9.399624 10.207476 -0.531247 O 6.859361 10.895075 13.493765 -0.544791 O 5.804791 9.330968 14.665482 -0.542852 O 4.806397 4.627411 5.136955 -0.546276 O 5.808957 3.083276 6.400848 -0.531247 O 4.755068 1.587825 3.114559 -0.544791 O 5.809638 3.151932 1.942842 -0.542852 O 10.613611 1.614039 13.441117 -0.546275 O -0.136528 3.158174 14.705010 -0.531247 O 10.562283 4.653625 11.418721 -0.544791 O 11.616853 3.089518 10.247004 -0.542852 O 1.000818 10.868861 3.167207 -0.546275 O -0.001743 9.324726 1.903314 -0.531247 O 1.052146 7.829275 5.189603 -0.544791 O -0.002424 9.393382 6.361320 -0.542852 F 3.711412 7.773102 9.045558 -0.100435 F 3.402325 6.071683 7.068171 -0.112459 F 6.459105 11.828796 2.562498 -0.112948 F 6.888741 10.062466 0.647725 -0.105272 F 7.903017 4.709798 7.562766 -0.100435 F 8.212104 6.411217 9.540153 -0.112459 F 5.155324 0.654104 14.045826 -0.112948 F 4.725688 2.420434 15.960599 -0.105272 F 1.957531 1.531652 15.866928 -0.100436 F 2.404890 12.313133 1.235991 -0.112459 F 11.100810 5.587346 5.741664 -0.112948 F 10.671173 3.821016 7.656437 -0.105272 F 9.656898 10.951248 0.741396 -0.100436 F 9.209539 0.169767 15.372333 -0.112459 F 0.513619 6.895554 10.866660 -0.112948 F 0.943256 8.661884 8.951887 -0.105272 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 7.519759 9.386766 12.447441 0.750626 98.124719 0.21325377E+04 0.70176659E+05 17.435028 15.109622 0.212497 1.908930 0.997476 49.208331 137.000155 0.463627 0.401459 -1.141868 -0.091713 -0.000568 0.004085 0.091806 0.001737 0.000852 0.056294 -0.072585 -0.052947 -0.050718 -0.027503 0.078220 20.021258 17.588184 0.223752 0.000545 17.814526 2.465414 24.661064 0.000000 2 Zn 4.094670 3.096134 4.160883 0.750626 98.124712 0.21325375E+04 0.70176651E+05 17.435028 15.109621 0.212497 1.908930 0.997476 49.208328 137.000149 0.463627 0.401460 -1.141868 0.091713 0.000568 -0.004085 0.091806 0.001737 0.000852 0.056294 -0.072585 -0.052947 -0.050718 -0.027502 0.078220 20.021258 17.588184 0.223753 0.000545 17.814525 2.465414 24.661064 0.000000 3 Zn 9.901885 3.145316 12.465045 0.750626 98.124729 0.21325375E+04 0.70176650E+05 17.435030 15.109621 0.212497 1.908930 0.997476 49.208330 137.000154 0.463627 0.401459 -1.141868 0.091713 -0.000568 -0.004085 0.091806 -0.001737 0.000852 -0.056294 -0.072585 -0.052947 -0.050718 -0.027502 0.078220 20.021261 17.588184 -0.223753 0.000543 17.814530 -2.465418 24.661071 0.000000 4 Zn 1.712544 9.337584 4.143279 0.750626 98.124726 0.21325374E+04 0.70176647E+05 17.435029 15.109621 0.212497 1.908930 0.997476 49.208329 137.000151 0.463627 0.401459 -1.141868 -0.091713 0.000568 0.004085 0.091806 -0.001737 0.000852 -0.056294 -0.072585 -0.052947 -0.050718 -0.027502 0.078220 20.021261 17.588184 -0.223753 0.000543 17.814529 -2.465418 24.661070 0.000000 5 H 8.566638 9.229856 9.587985 0.085624 1.193387 0.86914360E+01 0.87441706E+02 1.881779 1.738480 -1.183696 2.309249 0.994807 3.740102 10.730939 0.466874 1.304005 -0.702950 -0.024787 -0.031004 -0.025504 0.047181 0.011603 0.000402 0.012390 0.002683 0.040907 -0.021032 0.000626 0.020406 1.957950 2.070400 0.638475 0.194557 2.181863 0.266904 1.621588 0.000000 6 H 9.526667 11.532951 12.572501 0.091527 1.103965 0.79865580E+01 0.79222791E+02 1.828525 1.699442 -1.219824 2.296600 0.994403 3.803058 11.085871 0.455335 1.356077 -0.691236 -0.004087 0.017429 0.042799 0.046392 0.006870 -0.002216 0.005087 0.003280 0.027251 -0.012921 0.002296 0.010625 1.898123 1.506677 -0.017661 -0.206981 1.660224 0.291383 2.527469 0.000001 7 H 10.256690 10.077445 8.315788 0.136542 1.055608 0.77222497E+01 0.75217138E+02 1.713507 1.626591 -1.144103 2.346395 0.996577 3.463611 9.689032 0.489428 1.284825 -0.707539 0.005536 -0.011944 -0.031407 0.034054 0.014093 0.001233 0.003743 -0.001323 0.008893 -0.015748 0.001942 0.013805 1.742815 1.538305 -0.059323 -0.303925 1.595952 0.296865 2.094187 0.000001 8 H 11.178654 0.034952 11.355111 0.138935 1.080047 0.79520462E+01 0.77750030E+02 1.720764 1.637140 -1.134995 2.356529 0.996765 3.392643 9.399388 0.495633 1.263934 -0.712960 0.019609 0.027879 0.012841 0.036423 0.011225 -0.000403 0.002324 0.008897 -0.000254 -0.012407 0.000213 0.012195 1.743544 1.621634 0.345095 0.097120 1.929541 0.311877 1.679458 0.000001 9 H 0.827816 0.063663 9.406955 0.124190 1.064371 0.83111097E+01 0.81549123E+02 1.673398 1.646439 -0.702739 2.543924 0.999620 3.293556 8.919875 0.510367 1.223105 -0.724247 0.012675 0.019093 0.017848 0.029047 0.003050 0.007973 0.002127 -0.002022 0.010168 -0.008436 -0.001584 0.010020 1.674613 1.709032 0.272437 0.110143 1.693376 0.145339 1.621431 0.000001 10 H 0.760868 11.331977 8.413777 0.126528 1.037651 0.77974115E+01 0.76652426E+02 1.746046 1.669603 -0.997714 2.403732 0.996283 3.627906 10.424311 0.464754 1.340625 -0.695318 0.011833 -0.020892 -0.015614 0.028640 -0.007394 0.000523 0.001671 0.001074 0.004912 -0.008480 0.001769 0.006711 1.790727 1.777796 -0.345390 -0.335103 1.990981 0.257438 1.603406 0.000000 11 H 0.752321 6.051710 15.510514 0.123918 1.068173 0.82949150E+01 0.81355036E+02 1.673959 1.641793 -0.725406 2.532049 0.999451 3.316183 8.980834 0.512481 1.218585 -0.724878 0.011721 -0.022576 -0.017958 0.031138 -0.004661 -0.007869 0.002641 -0.003502 0.010574 -0.009370 -0.001411 0.010780 1.677479 1.655242 -0.295298 -0.088684 1.748497 0.156194 1.628698 0.000000 12 H 0.784523 7.316228 16.442241 0.123773 1.041952 0.79380130E+01 0.77715222E+02 1.697432 1.644160 -0.856318 2.467610 0.998189 3.474004 9.686678 0.489897 1.277049 -0.709872 0.011551 0.020271 0.013977 0.027197 0.007895 -0.000843 -0.000265 -0.006361 -0.000575 -0.008452 -0.000209 0.008661 1.719977 1.796497 0.324501 0.331101 1.788976 0.231339 1.574459 0.000000 13 H 11.211437 6.242698 13.487620 0.138481 1.120046 0.83334451E+01 0.83127437E+02 1.820478 1.719763 -1.276144 2.293514 0.994683 3.565201 10.251610 0.461362 1.330896 -0.697989 0.021507 -0.026672 -0.013135 0.036694 -0.012022 0.002634 0.003155 0.008786 -0.007882 -0.013090 -0.001032 0.014121 1.853853 1.712116 -0.374762 -0.144988 1.996919 0.333277 1.852524 0.000001 14 H 10.284466 8.638167 16.555177 0.133010 1.079073 0.78814551E+01 0.77627169E+02 1.767988 1.663463 -1.387940 2.224787 0.994379 3.690201 10.586990 0.472333 1.316591 -0.699004 0.005241 0.007348 0.032210 0.033450 -0.007532 -0.000778 -0.001013 0.005495 0.016394 -0.010850 0.005274 0.005576 1.808389 1.523928 0.004681 0.306713 1.704287 0.350278 2.196952 0.000000 15 H 9.573926 7.278779 12.260265 0.092148 1.048584 0.75119517E+01 0.73539873E+02 1.780678 1.658718 -1.213765 2.301810 0.994201 3.790928 11.055142 0.455525 1.373484 -0.687560 -0.004122 -0.015883 -0.044606 0.047528 -0.006970 0.003167 0.005887 -0.000663 0.038355 -0.014847 0.000307 0.014541 1.851515 1.499733 0.006837 0.175378 1.597837 0.244107 2.456975 0.000000 16 H 8.641646 9.573136 15.259728 0.083163 1.071998 0.76621549E+01 0.75786091E+02 1.834784 1.692994 -1.434212 2.186427 0.992020 4.058708 12.106417 0.441445 1.402785 -0.680299 -0.024368 0.031723 0.019930 0.044692 -0.012295 0.000962 0.004897 -0.003004 0.005726 -0.014331 0.001967 0.012364 1.917266 1.943748 -0.549189 -0.180691 2.163308 0.337907 1.644744 0.000000 17 H 3.047791 3.253044 7.020339 0.085624 1.193387 0.86914360E+01 0.87441706E+02 1.881779 1.738480 -1.183696 2.309249 0.994807 3.740102 10.730939 0.466874 1.304005 -0.702950 0.024787 0.031004 0.025504 0.047181 0.011603 0.000402 0.012390 0.002683 0.040907 -0.021032 0.000626 0.020406 1.957950 2.070400 0.638475 0.194557 2.181863 0.266904 1.621588 0.000001 18 H 2.087762 0.949949 4.035823 0.091527 1.103965 0.79865573E+01 0.79222784E+02 1.828525 1.699442 -1.219824 2.296600 0.994403 3.803058 11.085872 0.455335 1.356077 -0.691236 0.004087 -0.017429 -0.042799 0.046392 0.006870 -0.002216 0.005087 0.003280 0.027251 -0.012921 0.002296 0.010625 1.898124 1.506677 -0.017661 -0.206981 1.660224 0.291383 2.527470 0.000001 19 H 1.357739 2.405455 8.292536 0.136542 1.055608 0.77222504E+01 0.75217143E+02 1.713506 1.626590 -1.144103 2.346395 0.996577 3.463611 9.689030 0.489429 1.284824 -0.707539 -0.005536 0.011944 0.031407 0.034054 0.014093 0.001233 0.003743 -0.001323 0.008893 -0.015748 0.001942 0.013805 1.742814 1.538305 -0.059323 -0.303925 1.595951 0.296865 2.094187 0.000001 20 H 0.435775 -0.034952 5.253213 0.138935 1.080047 0.79520443E+01 0.77749999E+02 1.720763 1.637139 -1.134995 2.356529 0.996765 3.392643 9.399384 0.495634 1.263932 -0.712960 -0.019609 -0.027879 -0.012841 0.036423 0.011225 -0.000403 0.002324 0.008897 -0.000254 -0.012407 0.000213 0.012195 1.743543 1.621633 0.345095 0.097120 1.929540 0.311876 1.679457 0.000001 21 H 10.786613 12.419237 7.201369 0.124190 1.064371 0.83111096E+01 0.81549119E+02 1.673398 1.646439 -0.702739 2.543925 0.999620 3.293556 8.919874 0.510367 1.223104 -0.724247 -0.012675 -0.019093 -0.017848 0.029047 0.003050 0.007973 0.002127 -0.002022 0.010168 -0.008436 -0.001584 0.010020 1.674613 1.709032 0.272437 0.110143 1.693375 0.145338 1.621431 0.000001 22 H 10.853561 1.150923 8.194547 0.126528 1.037651 0.77974115E+01 0.76652426E+02 1.746046 1.669603 -0.997714 2.403732 0.996283 3.627906 10.424311 0.464754 1.340625 -0.695318 -0.011833 0.020892 0.015614 0.028640 -0.007394 0.000523 0.001671 0.001074 0.004912 -0.008480 0.001769 0.006711 1.790727 1.777796 -0.345390 -0.335103 1.990981 0.257438 1.603406 0.000000 23 H 10.862108 6.431190 1.097810 0.123918 1.068173 0.82949151E+01 0.81355039E+02 1.673959 1.641793 -0.725406 2.532049 0.999451 3.316183 8.980835 0.512481 1.218586 -0.724878 -0.011721 0.022576 0.017958 0.031138 -0.004661 -0.007869 0.002641 -0.003502 0.010574 -0.009370 -0.001411 0.010780 1.677479 1.655242 -0.295298 -0.088685 1.748497 0.156194 1.628698 0.000000 24 H 10.829906 5.166672 0.166083 0.123773 1.041952 0.79380126E+01 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7.137178 2.396717 8.357309 0.133009 1.079073 0.78814542E+01 0.77627162E+02 1.767988 1.663463 -1.387941 2.224787 0.994378 3.690201 10.586992 0.472332 1.316592 -0.699004 -0.005241 0.007348 -0.032210 0.033450 0.007532 -0.000778 0.001013 0.005495 0.016394 -0.010850 0.005274 0.005576 1.808390 1.523929 -0.004681 0.306713 1.704288 -0.350278 2.196953 0.000000 39 H 7.847717 1.037329 12.652221 0.092148 1.048584 0.75119558E+01 0.73539921E+02 1.780678 1.658718 -1.213765 2.301810 0.994201 3.790929 11.055144 0.455525 1.373484 -0.687560 0.004122 -0.015883 0.044606 0.047528 0.006970 0.003167 -0.005887 -0.000663 0.038355 -0.014847 0.000307 0.014541 1.851515 1.499733 -0.006837 0.175377 1.597837 -0.244107 2.456976 0.000000 40 H 8.779997 3.331686 9.652758 0.083163 1.071998 0.76621550E+01 0.75786092E+02 1.834784 1.692994 -1.434212 2.186427 0.992020 4.058708 12.106417 0.441445 1.402785 -0.680299 0.024368 0.031723 -0.019930 0.044692 0.012295 0.000962 -0.004897 -0.003004 0.005726 -0.014331 0.001967 0.012364 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0.52040752E+03 0.12583522E+05 8.870065 7.397243 -0.073689 2.007185 0.998077 27.766750 76.618708 0.642421 0.394301 -1.097157 0.105504 -0.059290 -0.079711 0.144915 0.011646 0.030325 -0.041921 -0.046566 0.052482 -0.059475 -0.000779 0.060254 9.773601 8.309559 -3.029154 -1.872463 9.289447 -0.926207 11.721799 0.000001 140 N 3.111187 10.224743 5.334594 -0.233123 34.819235 0.51373174E+03 0.12384858E+05 8.887969 7.330638 -0.058989 2.012372 0.998218 27.715530 76.418827 0.647699 0.392264 -1.098331 0.097871 0.061349 0.079269 0.140093 -0.013377 -0.031310 -0.042336 -0.038670 0.046885 -0.060041 0.001649 0.058392 9.840791 8.229681 2.986843 1.764892 9.434129 -1.270427 11.858565 0.000000 141 O 6.808032 7.855489 11.471369 -0.546276 39.315354 0.55954494E+03 0.13591663E+05 9.263249 7.333712 0.208432 2.127821 0.994203 27.488844 72.728330 0.699559 0.360449 -1.137387 -0.017656 0.014537 -0.001136 0.022899 0.020722 0.042431 -0.015135 0.059181 0.094352 -0.061439 -0.004568 0.066007 10.970978 8.570326 0.448392 5.588050 8.457993 -0.005325 15.884615 0.000001 142 O 5.805472 9.399624 10.207476 -0.531247 29.890079 0.44781988E+03 0.10276053E+05 7.570217 6.502908 0.838451 2.330469 0.996685 26.765307 68.552775 0.753772 0.354114 -1.143840 -0.015931 -0.002006 0.001249 0.016105 -0.012386 -0.047110 -0.051392 -0.003067 -0.181322 -0.101220 0.042135 0.059085 8.142695 6.174032 -1.497235 1.648158 11.692372 -1.202666 6.561681 0.000001 143 O 6.859361 10.895075 13.493765 -0.544791 40.242781 0.56918032E+03 0.13892810E+05 9.434873 7.414940 0.160401 2.114906 0.993273 27.495241 73.058182 0.692738 0.362240 -1.135328 -0.017922 -0.015889 0.000756 0.023963 -0.016788 -0.040679 -0.014809 0.058823 0.080903 -0.056484 -0.006015 0.062499 11.215371 9.217126 -0.567687 -5.908399 8.718547 0.275827 15.710440 0.000001 144 O 5.804791 9.330968 14.665482 -0.542852 29.833067 0.44500159E+03 0.10196272E+05 7.550157 6.464109 0.866483 2.335200 0.997027 26.903321 68.877189 0.759170 0.352117 -1.145347 -0.003133 -0.000625 0.003881 0.005027 0.008738 0.048662 -0.047807 -0.006820 -0.185215 -0.099911 0.039299 0.060613 8.194006 6.185154 1.977345 -1.417671 11.891349 -0.853532 6.505516 0.000001 145 O 4.806397 4.627411 5.136955 -0.546276 39.315357 0.55954499E+03 0.13591665E+05 9.263250 7.333713 0.208432 2.127821 0.994203 27.488844 72.728333 0.699559 0.360449 -1.137387 0.017656 -0.014537 0.001136 0.022899 0.020722 0.042431 -0.015135 0.059181 0.094353 -0.061439 -0.004568 0.066007 10.970979 8.570327 0.448392 5.588051 8.457994 -0.005326 15.884616 0.000001 146 O 5.808957 3.083276 6.400848 -0.531247 29.890081 0.44781993E+03 0.10276054E+05 7.570218 6.502908 0.838451 2.330469 0.996685 26.765306 68.552776 0.753772 0.354114 -1.143840 0.015931 0.002006 -0.001249 0.016105 -0.012386 -0.047110 -0.051392 -0.003068 -0.181322 -0.101220 0.042135 0.059085 8.142696 6.174033 -1.497236 1.648158 11.692374 -1.202667 6.561682 0.000001 147 O 4.755068 1.587825 3.114559 -0.544791 40.242779 0.56918029E+03 0.13892809E+05 9.434872 7.414940 0.160401 2.114906 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14.705010 -0.531247 29.890078 0.44781989E+03 0.10276053E+05 7.570217 6.502908 0.838451 2.330469 0.996685 26.765307 68.552776 0.753772 0.354114 -1.143840 0.015931 -0.002006 -0.001249 0.016105 0.012386 -0.047109 0.051392 -0.003068 -0.181322 -0.101220 0.042135 0.059085 8.142695 6.174033 1.497235 1.648158 11.692371 1.202666 6.561682 0.000001 151 O 10.562283 4.653625 11.418721 -0.544791 40.242778 0.56918008E+03 0.13892802E+05 9.434872 7.414939 0.160401 2.114906 0.993273 27.495241 73.058182 0.692738 0.362240 -1.135328 0.017922 -0.015889 -0.000756 0.023963 0.016788 -0.040679 0.014809 0.058823 0.080903 -0.056484 -0.006015 0.062499 11.215371 9.217123 0.567687 -5.908398 8.718546 -0.275827 15.710444 0.000001 152 O 11.616853 3.089518 10.247004 -0.542852 29.833068 0.44500166E+03 0.10196274E+05 7.550157 6.464110 0.866483 2.335200 0.997027 26.903320 68.877184 0.759170 0.352117 -1.145347 0.003133 -0.000625 -0.003881 0.005027 -0.008738 0.048662 0.047807 -0.006820 -0.185215 -0.099911 0.039299 0.060613 8.194006 6.185155 -1.977348 -1.417672 11.891347 0.853533 6.505516 0.000001 153 O 1.000818 10.868861 3.167207 -0.546275 39.315362 0.55954513E+03 0.13591669E+05 9.263251 7.333713 0.208432 2.127821 0.994203 27.488844 72.728331 0.699559 0.360449 -1.137387 -0.017656 -0.014537 -0.001136 0.022899 -0.020722 0.042431 0.015135 0.059181 0.094353 -0.061439 -0.004568 0.066007 10.970980 8.570330 -0.448392 5.588053 8.457996 0.005324 15.884614 0.000001 154 O -0.001743 9.324726 1.903314 -0.531247 29.890083 0.44781998E+03 0.10276056E+05 7.570219 6.502909 0.838450 2.330469 0.996685 26.765307 68.552781 0.753772 0.354114 -1.143840 -0.015931 0.002006 0.001249 0.016105 0.012386 -0.047109 0.051392 -0.003068 -0.181322 -0.101220 0.042135 0.059085 8.142697 6.174034 1.497236 1.648158 11.692373 1.202666 6.561683 0.000001 155 O 1.052146 7.829275 5.189603 -0.544791 40.242775 0.56918003E+03 0.13892801E+05 9.434871 7.414938 0.160401 2.114906 0.993273 27.495240 73.058178 0.692738 0.362240 -1.135328 -0.017922 0.015889 0.000756 0.023963 0.016788 -0.040679 0.014809 0.058823 0.080903 -0.056484 -0.006015 0.062499 11.215370 9.217123 0.567687 -5.908398 8.718546 -0.275827 15.710442 0.000001 156 O -0.002424 9.393382 6.361320 -0.542852 29.833076 0.44500182E+03 0.10196278E+05 7.550159 6.464111 0.866482 2.335199 0.997027 26.903323 68.877197 0.759170 0.352117 -1.145347 -0.003133 0.000625 0.003881 0.005027 -0.008738 0.048662 0.047807 -0.006820 -0.185215 -0.099911 0.039299 0.060613 8.194008 6.185157 -1.977348 -1.417673 11.891349 0.853534 6.505518 0.000001 157 F 3.711412 7.773102 9.045558 -0.100435 14.124785 0.18607526E+03 0.33836386E+04 4.473560 4.106009 0.905372 2.553330 0.997448 18.072437 39.484075 0.991353 0.339768 -1.170926 0.088573 -0.044696 -0.025468 0.102428 -0.077190 -0.035474 0.012329 0.046445 -0.145281 -0.067410 -0.045408 0.112818 4.613150 6.053703 -1.286140 -0.307336 4.355414 0.196318 3.430332 0.000000 158 F 3.402325 6.071683 7.068171 -0.112459 16.061538 0.21258264E+03 0.39836684E+04 4.884108 4.383084 1.148389 2.631521 0.999210 18.242779 40.036312 0.964468 0.338893 -1.175463 0.096189 0.004540 0.035461 0.102618 0.009422 0.071311 -0.002856 0.150614 -0.082173 -0.068192 -0.054945 0.123138 5.248505 7.122021 0.238736 1.763577 4.029199 0.343341 4.594293 0.000002 159 F 6.459105 11.828796 2.562498 -0.112948 12.645778 0.16500019E+03 0.29149193E+04 4.114257 3.828098 1.067675 2.598791 0.999088 18.106664 39.137505 1.041001 0.333053 -1.175436 -0.033392 0.039973 -0.097080 0.110170 -0.006361 0.032996 -0.044731 0.003506 0.310857 -0.065943 -0.056048 0.121991 4.199541 3.289074 -0.238045 0.109050 3.316046 -0.549717 5.993504 0.000002 160 F 6.888741 10.062466 0.647725 -0.105272 14.406024 0.19041300E+03 0.34879578E+04 4.570194 4.169275 0.799986 2.511042 0.997082 18.250412 40.223513 0.976732 0.342339 -1.166900 -0.042568 0.088386 -0.037194 0.104917 -0.065489 0.017749 -0.041114 -0.114623 -0.180666 -0.070930 -0.056869 0.127799 4.814535 4.249295 -1.006326 -0.131365 6.703036 -0.388017 3.491273 0.000000 161 F 7.903017 4.709798 7.562766 -0.100435 14.124786 0.18607529E+03 0.33836393E+04 4.473560 4.106009 0.905372 2.553330 0.997448 18.072437 39.484077 0.991353 0.339768 -1.170926 -0.088573 0.044696 0.025468 0.102428 -0.077190 -0.035474 0.012329 0.046445 -0.145281 -0.067410 -0.045408 0.112818 4.613150 6.053704 -1.286140 -0.307336 4.355415 0.196318 3.430332 0.000000 162 F 8.212104 6.411217 9.540153 -0.112459 16.061538 0.21258263E+03 0.39836683E+04 4.884107 4.383084 1.148389 2.631521 0.999210 18.242779 40.036312 0.964468 0.338893 -1.175463 -0.096189 -0.004540 -0.035461 0.102618 0.009422 0.071311 -0.002856 0.150614 -0.082173 -0.068192 -0.054945 0.123138 5.248505 7.122021 0.238736 1.763577 4.029199 0.343341 4.594293 0.000002 163 F 5.155324 0.654104 14.045826 -0.112948 12.645779 0.16500021E+03 0.29149197E+04 4.114257 3.828098 1.067674 2.598791 0.999088 18.106665 39.137508 1.041001 0.333053 -1.175436 0.033392 -0.039973 0.097080 0.110170 -0.006361 0.032996 -0.044731 0.003506 0.310857 -0.065943 -0.056048 0.121991 4.199542 3.289074 -0.238045 0.109050 3.316047 -0.549717 5.993504 0.000002 164 F 4.725688 2.420434 15.960599 -0.105272 14.406022 0.19041298E+03 0.34879574E+04 4.570194 4.169275 0.799986 2.511042 0.997082 18.250412 40.223512 0.976732 0.342339 -1.166901 0.042568 -0.088386 0.037194 0.104917 -0.065489 0.017749 -0.041114 -0.114623 -0.180666 -0.070930 -0.056869 0.127799 4.814534 4.249295 -1.006326 -0.131365 6.703035 -0.388017 3.491272 0.000000 165 F 1.957531 1.531652 15.866928 -0.100436 14.124788 0.18607528E+03 0.33836392E+04 4.473561 4.106009 0.905372 2.553330 0.997448 18.072438 39.484082 0.991353 0.339768 -1.170926 -0.088573 -0.044696 0.025468 0.102428 0.077190 -0.035474 -0.012329 0.046444 -0.145281 -0.067410 -0.045408 0.112818 4.613151 6.053704 1.286141 -0.307336 4.355416 -0.196319 3.430332 0.000000 166 F 2.404890 12.313133 1.235991 -0.112459 16.061537 0.21258263E+03 0.39836683E+04 4.884108 4.383084 1.148389 2.631521 0.999210 18.242778 40.036311 0.964468 0.338893 -1.175463 -0.096189 0.004540 -0.035461 0.102618 -0.009422 0.071311 0.002856 0.150614 -0.082173 -0.068192 -0.054945 0.123138 5.248505 7.122021 -0.238737 1.763577 4.029199 -0.343341 4.594294 0.000002 167 F 11.100810 5.587346 5.741664 -0.112948 12.645783 0.16500028E+03 0.29149213E+04 4.114258 3.828100 1.067675 2.598791 0.999088 18.106665 39.137512 1.041000 0.333053 -1.175436 0.033392 0.039973 0.097080 0.110170 0.006361 0.032996 0.044731 0.003506 0.310857 -0.065943 -0.056048 0.121991 4.199543 3.289075 0.238046 0.109049 3.316048 0.549717 5.993506 0.000002 168 F 10.671173 3.821016 7.656437 -0.105272 14.406026 0.19041304E+03 0.34879587E+04 4.570195 4.169276 0.799985 2.511042 0.997082 18.250413 40.223517 0.976732 0.342339 -1.166900 0.042568 0.088386 0.037194 0.104917 0.065489 0.017749 0.041114 -0.114623 -0.180666 -0.070930 -0.056869 0.127799 4.814535 4.249296 1.006327 -0.131365 6.703036 0.388017 3.491273 0.000000 169 F 9.656898 10.951248 0.741396 -0.100436 14.124789 0.18607530E+03 0.33836395E+04 4.473561 4.106009 0.905371 2.553330 0.997448 18.072439 39.484084 0.991353 0.339768 -1.170926 0.088573 0.044696 -0.025468 0.102428 0.077190 -0.035474 -0.012329 0.046445 -0.145281 -0.067410 -0.045408 0.112818 4.613151 6.053704 1.286141 -0.307336 4.355416 -0.196319 3.430332 0.000000 170 F 9.209539 0.169767 15.372333 -0.112459 16.061538 0.21258264E+03 0.39836683E+04 4.884107 4.383084 1.148389 2.631521 0.999210 18.242779 40.036312 0.964468 0.338893 -1.175463 0.096189 -0.004540 0.035461 0.102618 -0.009422 0.071311 0.002856 0.150614 -0.082173 -0.068192 -0.054945 0.123138 5.248504 7.122020 -0.238737 1.763576 4.029199 -0.343341 4.594293 0.000002 171 F 0.513619 6.895554 10.866660 -0.112948 12.645779 0.16500021E+03 0.29149197E+04 4.114257 3.828098 1.067675 2.598791 0.999088 18.106665 39.137508 1.041001 0.333053 -1.175436 -0.033392 -0.039973 -0.097080 0.110170 0.006361 0.032996 0.044731 0.003506 0.310857 -0.065943 -0.056048 0.121991 4.199542 3.289074 0.238045 0.109049 3.316047 0.549717 5.993504 0.000002 172 F 0.943256 8.661884 8.951887 -0.105272 14.406026 0.19041303E+03 0.34879587E+04 4.570195 4.169276 0.799985 2.511042 0.997082 18.250412 40.223516 0.976732 0.342339 -1.166900 -0.042568 -0.088386 -0.037194 0.104917 0.065489 0.017749 0.041114 -0.114623 -0.180666 -0.070930 -0.056869 0.127799 4.814535 4.249296 1.006327 -0.131365 6.703037 0.388017 3.491273 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000148 The total net atomic charge of the unit cell is 0.000003 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= 59880 The rms potential error without charges in kcal/mol is= 4.18426 The rms potential error with partial charges in kcal/mol is= 1.34252 The RRMSE value at monopole order= 0.32085 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.34659 The RRMSE value at monopole order with cloud penetration is= 0.32182 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25570 The RRMSE value at dipole order= 0.06111 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25667 The RRMSE value at dipole order with cloud penetration= 0.06134 ****************************************************** 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.