166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.389000 0.000000 0.000000 }, { 0.000000 14.484000 0.000000 }, { 0.000000 -0.382968 14.704414 }] Mg 12.593560 10.975091 0.089550 1.410843 Mg 5.899060 10.559425 7.262657 1.410843 Mg 0.795440 3.125941 14.614864 1.410843 Mg 7.489940 3.541607 7.441757 1.410843 Mg 0.000000 0.000000 0.000000 1.421806 Mg 6.694500 7.050516 7.352207 1.421806 H 8.182018 9.658230 8.719718 0.389476 H 7.682608 1.861240 4.892159 0.309871 H 8.103023 2.144334 3.587877 0.319108 H 9.507529 2.018303 10.873914 0.327877 H 8.187373 1.756117 10.151927 0.323069 H 10.225179 0.951223 2.739432 0.123554 H 7.555413 13.983757 5.359759 0.125577 H 9.911877 11.470922 3.296730 0.115637 H 9.937316 11.037225 11.162121 0.122736 H 7.993233 13.923790 9.163791 0.131088 H 10.667016 0.410556 11.987038 0.138387 H 1.080492 12.279463 0.892558 0.468497 H 1.226432 11.877640 14.263282 0.413195 H 1.487518 11.493318 13.336903 0.389477 H 0.988108 5.189276 2.460048 0.309871 H 1.408523 4.906182 3.764330 0.319109 H 2.813029 4.649245 11.182707 0.327877 H 1.492873 4.911431 11.904694 0.323069 H 3.530679 6.099293 4.612775 0.123554 H 0.860913 7.550759 1.992448 0.125577 H 3.217377 10.063594 4.055477 0.115637 H 3.242816 10.114323 10.894500 0.122735 H 1.298733 7.227758 12.892830 0.131088 H 3.972516 6.256992 10.069583 0.138387 H 7.774992 9.255053 6.459649 0.468497 H 7.920932 9.273908 7.793339 0.413195 H 5.206982 4.442802 5.984696 0.389476 H 5.706392 12.239792 9.812255 0.309871 H 5.285977 11.956698 11.116537 0.319108 H 3.881471 12.082729 3.830500 0.327877 H 5.201626 12.344915 4.552487 0.323069 H 3.163821 13.149809 11.964982 0.123554 H 5.833587 0.117275 9.344655 0.125577 H 3.477123 2.630110 11.407684 0.115637 H 3.451684 3.063807 3.542293 0.122736 H 5.395767 0.177242 5.540623 0.131088 H 2.721984 13.690476 2.717376 0.138387 H 12.308508 1.821569 13.811856 0.468497 H 12.162568 2.223392 0.441132 0.413195 H 11.901482 2.607714 1.367511 0.389477 H 12.400892 8.911756 12.244366 0.309871 H 11.980477 9.194850 10.940084 0.319109 H 10.575971 9.451787 3.521707 0.327877 H 11.896126 9.189601 2.799720 0.323069 H 9.858321 8.001739 10.091639 0.123554 H 12.528087 6.550273 12.711966 0.125577 H 10.171623 4.037438 10.648937 0.115637 H 10.146184 3.986709 3.809914 0.122736 H 12.090267 6.873274 1.811584 0.131088 H 9.416484 7.844040 4.634831 0.138387 H 5.614008 4.845979 8.244765 0.468497 H 5.468068 4.827124 6.911075 0.413195 C 11.328835 13.168768 1.832905 0.669086 C 10.238568 13.407758 2.856038 -0.012212 C 9.825116 0.219613 3.151891 -0.231821 C 8.812238 0.399833 4.067976 0.318658 C 8.222185 13.830117 4.729969 -0.240485 C 8.637512 12.530507 4.444850 -0.009173 C 8.010103 11.355355 5.159191 0.612948 C 9.638741 12.336110 3.500239 -0.163784 C 11.446658 12.539307 12.810338 0.652558 C 10.453730 12.901775 11.739563 -0.001859 C 9.774639 11.940299 11.006548 -0.163780 C 8.852807 12.320890 10.040762 -0.054916 C 8.148412 11.275470 9.227461 0.643267 C 8.606851 13.669016 9.814461 -0.218652 C 9.268803 0.155056 10.552329 0.327513 C 10.203757 -0.235447 11.503851 -0.195202 C 4.634335 8.365748 5.519302 0.669086 C 3.544068 8.126758 4.496169 -0.012212 C 3.130616 6.830903 4.200316 -0.231821 C 2.117738 6.650683 3.284231 0.318658 C 1.527685 7.704399 2.622238 -0.240485 C 1.943012 9.004009 2.907357 -0.009173 C 1.315603 10.179161 2.193016 0.612948 C 2.944241 9.198406 3.851968 -0.163784 C 4.752158 8.612241 9.246283 0.652558 C 3.759230 8.249773 10.317058 -0.001859 C 3.080139 9.211249 11.050073 -0.163780 C 2.158307 8.830658 12.015859 -0.054916 C 1.453912 9.876078 12.829160 0.643267 C 1.912351 7.482532 12.242160 -0.218652 C 2.574303 6.512492 11.504292 0.327513 C 3.509257 6.902995 10.552770 -0.195202 C 2.060165 0.932264 12.871509 0.669086 C 3.150432 0.693274 11.848376 -0.012212 C 3.563884 13.881419 11.552523 -0.231820 C 4.576762 13.701199 10.636438 0.318658 C 5.166815 0.270915 9.974445 -0.240485 C 4.751488 1.570525 10.259564 -0.009173 C 5.378897 2.745677 9.545223 0.612948 C 3.750259 1.764922 11.204175 -0.163784 C 1.942342 1.561725 1.894076 0.652558 C 2.935270 1.199257 2.964851 -0.001859 C 3.614361 2.160733 3.697866 -0.163780 C 4.536193 1.780142 4.663652 -0.054916 C 5.240588 2.825562 5.476953 0.643267 C 4.782149 0.432016 4.889953 -0.218652 C 4.120197 13.945976 4.152085 0.327513 C 3.185243 14.336479 3.200563 -0.195202 C 8.754665 5.735284 9.185112 0.669086 C 9.844932 5.974274 10.208245 -0.012212 C 10.258384 7.270129 10.504098 -0.231820 C 11.271262 7.450349 11.420183 0.318658 C 11.861315 6.396633 12.082176 -0.240485 C 11.445988 5.097023 11.797057 -0.009173 C 12.073397 3.921871 12.511398 0.612948 C 10.444759 4.902626 10.852446 -0.163784 C 8.636842 5.488791 5.458131 0.652558 C 9.629770 5.851259 4.387356 -0.001859 C 10.308861 4.889783 3.654341 -0.163780 C 11.230693 5.270374 2.688555 -0.054916 C 11.935088 4.224954 1.875254 0.643267 C 11.476649 6.618500 2.462254 -0.218652 C 10.814697 7.588540 3.200122 0.327513 C 9.879743 7.198037 4.151644 -0.195202 N 8.352460 1.768871 4.323392 -0.732710 N 9.056052 1.524633 10.297648 -0.690713 N 1.657960 5.281645 3.028815 -0.732710 N 2.361552 5.142915 11.758973 -0.690713 N 5.036540 12.332161 10.381022 -0.732710 N 4.332948 12.576399 4.406766 -0.690713 N 11.731040 8.819387 11.675599 -0.732710 N 11.027448 8.958117 2.945441 -0.690713 O 11.487360 11.989146 1.456472 -0.672572 O 11.974452 14.168939 1.452796 -0.678854 O 0.711358 12.504238 0.164689 -0.930641 O 8.624926 10.267643 5.141104 -0.587456 O 6.909795 11.570493 5.735604 -0.697494 O 11.557786 11.327949 13.146334 -0.677636 O 12.094819 13.480425 13.296172 -0.670587 O 8.645010 10.146413 9.189671 -0.419341 O 7.077158 11.627149 8.637667 -0.603960 O 4.792860 9.545370 5.895735 -0.672572 O 5.279952 7.365577 5.899411 -0.678854 O 7.405858 9.030278 7.187518 -0.930641 O 1.930426 11.266873 2.211103 -0.587456 O 0.215295 9.964023 1.616603 -0.697494 O 4.863286 9.823599 8.910287 -0.677636 O 5.400319 7.671123 8.760449 -0.670587 O 1.950510 11.005135 12.866950 -0.419341 O 0.382658 9.524399 13.418954 -0.603960 O 1.901640 2.111886 13.247942 -0.672572 O 1.414548 -0.067907 13.251618 -0.678854 O 12.677642 1.596794 14.539725 -0.930641 O 4.764074 3.833389 9.563310 -0.587456 O 6.479205 2.530539 8.968810 -0.697494 O 1.831214 2.773083 1.558080 -0.677636 O 1.294181 0.620607 1.408242 -0.670587 O 4.743990 3.954619 5.514743 -0.419341 O 6.311842 2.473883 6.066747 -0.603960 O 8.596140 4.555662 8.808679 -0.672572 O 8.109048 6.735455 8.805003 -0.678854 O 5.983142 5.070754 7.516896 -0.930641 O 11.458574 2.834159 12.493311 -0.587456 O 13.173705 4.137009 13.087811 -0.697494 O 8.525714 4.277433 5.794127 -0.677636 O 7.988681 6.429909 5.943965 -0.670587 O 11.438490 3.095897 1.837464 -0.419341 O 13.006342 4.576633 1.285460 -0.603960 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 Mg 12.593560 10.975091 0.089550 1.410843 28.141088 0.41277759E+03 0.96554346E+04 10.551564 8.866804 -0.886478 1.845870 0.999070 18.689035 54.994930 0.366607 0.714249 -0.922591 -0.076893 -0.096873 0.002384 0.123704 0.122956 0.000991 0.018099 -0.067240 -0.231708 -0.095000 -0.072009 0.167009 12.653267 11.701651 -3.652449 -0.049285 11.316968 0.097863 14.941182 0.000003 2 Mg 5.899060 10.559425 7.262657 1.410843 28.141093 0.41277766E+03 0.96554369E+04 10.551565 8.866806 -0.886478 1.845870 0.999070 18.689036 54.994937 0.366607 0.714249 -0.922591 -0.076893 0.096873 -0.002384 0.123704 -0.122956 -0.000991 0.018099 -0.067240 -0.231708 -0.095000 -0.072009 0.167009 12.653269 11.701653 3.652450 0.049285 11.316970 0.097863 14.941185 0.000003 3 Mg 0.795440 3.125941 14.614864 1.410843 28.141092 0.41277766E+03 0.96554369E+04 10.551565 8.866806 -0.886478 1.845870 0.999070 18.689036 54.994937 0.366607 0.714249 -0.922591 0.076893 0.096873 -0.002384 0.123704 0.122956 0.000991 0.018099 -0.067240 -0.231708 -0.095000 -0.072009 0.167009 12.653269 11.701653 -3.652450 -0.049285 11.316969 0.097863 14.941185 0.000003 4 Mg 7.489940 3.541607 7.441757 1.410843 28.141093 0.41277767E+03 0.96554372E+04 10.551565 8.866805 -0.886478 1.845870 0.999070 18.689037 54.994938 0.366607 0.714249 -0.922591 0.076893 -0.096873 0.002384 0.123704 -0.122956 -0.000991 0.018099 -0.067240 -0.231708 -0.095000 -0.072009 0.167009 12.653269 11.701653 3.652450 0.049284 11.316969 0.097863 14.941184 0.000003 5 Mg 0.000000 0.000000 0.000000 1.421806 22.995188 0.29417731E+03 0.63911011E+04 9.446653 7.618397 -0.886139 1.846491 0.999258 18.564825 54.537304 0.381057 0.739860 -0.904684 0.000000 -0.000000 -0.000000 0.000000 -0.056011 0.011397 -0.014371 -0.029094 0.017822 -0.060840 -0.000167 0.061007 11.705453 12.436939 2.467629 0.303911 11.548424 0.656307 11.130996 0.000003 6 Mg 6.694500 7.050516 7.352207 1.421806 22.995188 0.29417732E+03 0.63911012E+04 9.446652 7.618397 -0.886139 1.846491 0.999258 18.564825 54.537303 0.381057 0.739860 -0.904684 0.000000 0.000000 0.000000 0.000000 0.056011 -0.011397 -0.014371 -0.029094 0.017822 -0.060840 -0.000167 0.061007 11.705453 12.436939 -2.467630 -0.303911 11.548424 0.656307 11.130996 0.000003 7 H 8.182018 9.658230 8.719718 0.389476 0.422794 0.20632911E+01 0.14828293E+02 1.035407 0.905572 -1.216684 2.457670 0.999955 2.226370 5.822195 0.571819 1.490447 -0.664322 -0.005287 -0.017110 -0.000289 0.017911 0.002126 -0.005949 0.001193 -0.004784 -0.020792 -0.010360 0.003573 0.006787 1.116932 0.896935 0.181956 0.257721 1.154742 0.386805 1.299121 0.000000 8 H 7.682608 1.861240 4.892159 0.309871 0.550841 0.33243418E+01 0.26871429E+02 1.219504 1.147701 -1.265879 2.374339 0.997852 2.777144 7.659924 0.509962 1.485878 -0.665953 -0.009154 0.004650 0.014479 0.017750 -0.009041 -0.002359 -0.012437 -0.018075 0.009362 -0.017270 -0.001722 0.018992 1.265316 1.355137 -0.143197 -0.347643 1.138321 0.136978 1.302491 0.000000 9 H 8.103023 2.144334 3.587877 0.319108 0.617664 0.41397230E+01 0.34546712E+02 1.232382 1.219874 -0.999307 2.526498 0.999975 2.377242 6.181172 0.544479 1.348000 -0.698205 -0.004435 0.014211 -0.022257 0.026777 -0.017914 -0.004005 -0.004949 -0.010234 0.040282 -0.026306 0.011195 0.015111 1.230925 1.110272 -0.051560 -0.023503 1.261098 -0.166801 1.321405 -0.000000 10 H 9.507529 2.018303 10.873914 0.327877 0.602766 0.37521458E+01 0.31075181E+02 1.277250 1.206692 -1.310727 2.377226 0.998719 2.625177 7.187598 0.508191 1.455274 -0.673439 0.015586 0.010398 0.012933 0.022766 -0.009076 0.009468 0.001851 -0.007023 -0.038095 -0.018360 0.001704 0.016656 1.317143 1.280018 0.234838 0.236616 1.499761 0.167827 1.171648 -0.000000 11 H 8.187373 1.756117 10.151927 0.323069 0.648305 0.41172196E+01 0.34984681E+02 1.348036 1.269296 -1.344121 2.343837 0.997958 2.783594 7.781436 0.491224 1.467415 -0.670405 -0.021056 0.004817 -0.002632 0.021759 0.000424 0.005755 0.010949 -0.012293 -0.054094 -0.022469 0.003740 0.018729 1.395214 1.741968 -0.226430 0.260241 1.305206 -0.096665 1.138468 -0.000000 12 H 10.225179 0.951223 2.739432 0.123554 1.062459 0.74565697E+01 0.71846863E+02 1.695651 1.575353 -1.268966 2.274877 0.995850 3.548856 9.807036 0.509319 1.248095 -0.714171 0.012995 0.023842 -0.009868 0.028891 -0.001223 -0.003662 -0.000851 -0.010426 -0.008460 -0.007166 0.000380 0.006786 1.758338 1.655426 0.327017 -0.353948 2.046876 -0.298264 1.572712 -0.000000 13 H 7.555413 13.983757 5.359759 0.125577 1.036810 0.74119562E+01 0.71805790E+02 1.722929 1.613804 -1.152838 2.335049 0.996507 3.568132 10.113454 0.479821 1.317650 -0.699689 -0.021259 0.005053 0.022924 0.031670 -0.002134 -0.010529 0.005704 -0.007340 0.001700 -0.012717 0.000004 0.012713 1.787129 1.988185 -0.142529 -0.465814 1.605177 0.048424 1.768026 0.000000 14 H 9.911877 11.470922 3.296730 0.115637 1.130226 0.81561359E+01 0.80930850E+02 1.815267 1.683176 -1.360842 2.230720 0.993336 3.779085 10.841670 0.473882 1.302584 -0.701679 0.010853 -0.032842 -0.009337 0.035827 -0.003152 -0.001644 0.001402 -0.004767 -0.032437 -0.011063 0.001510 0.009553 1.881016 1.631158 -0.312310 -0.256607 2.456735 0.116123 1.555155 -0.000000 15 H 9.937316 11.037225 11.162121 0.122736 1.160811 0.84999944E+01 0.84468615E+02 1.786407 1.672718 -1.387984 2.218442 0.994397 3.640751 10.155291 0.499311 1.234407 -0.717483 0.006055 -0.033926 0.010365 0.035987 0.005255 0.002620 0.000835 -0.011718 -0.014854 -0.007409 -0.003131 0.010540 1.834613 1.567440 -0.205469 0.229902 2.393056 -0.076254 1.543344 -0.000000 16 H 7.993233 13.923790 9.163791 0.131088 1.018755 0.72818858E+01 0.70257615E+02 1.711456 1.607297 -1.038165 2.397649 0.997393 3.483790 9.864980 0.477174 1.330392 -0.697774 -0.021083 0.012312 -0.025180 0.035073 -0.002798 0.011268 -0.004299 -0.008578 0.006867 -0.013486 0.000484 0.013003 1.772407 1.896422 -0.158322 0.437421 1.618474 -0.102794 1.802325 0.000000 17 H 10.667016 0.410556 11.987038 0.138387 1.006740 0.70257491E+01 0.67058301E+02 1.675744 1.559818 -1.288636 2.281519 0.995295 3.496001 9.787051 0.494151 1.298634 -0.703299 0.018160 0.024105 0.016210 0.034258 0.001081 0.001780 0.002114 -0.009190 0.005360 -0.005938 0.000545 0.005393 1.741784 1.651828 0.293348 0.406271 1.927104 0.276307 1.646420 -0.000001 18 H 1.080492 12.279463 0.892558 0.468497 0.348574 0.19602090E+01 0.14321366E+02 1.020330 0.978925 -1.419083 2.409731 0.998864 2.317764 6.724663 0.457295 1.833275 -0.612611 -0.000766 0.009912 0.007114 0.012225 -0.000518 -0.011055 0.007346 0.008483 -0.005237 -0.013340 -0.001284 0.014623 1.054405 0.907024 -0.043157 0.104186 0.964000 -0.102114 1.292190 -0.000000 19 H 1.226432 11.877640 14.263282 0.413195 0.401144 0.20383717E+01 0.14868208E+02 1.076421 0.961526 -1.215222 2.477557 0.999988 2.319099 6.477262 0.493698 1.700865 -0.631359 0.010782 0.006892 -0.005221 0.013821 -0.001648 0.006389 -0.006099 0.014044 0.002069 -0.010816 -0.001123 0.011939 1.153130 0.932620 -0.120003 -0.271913 0.995819 0.293772 1.530950 0.000000 20 H 1.487518 11.493318 13.336903 0.389477 0.422794 0.20632928E+01 0.14828306E+02 1.035407 0.905572 -1.216684 2.457670 0.999955 2.226370 5.822192 0.571820 1.490445 -0.664322 -0.005287 0.017110 0.000289 0.017911 -0.002126 0.005949 0.001193 -0.004784 -0.020792 -0.010360 0.003573 0.006787 1.116932 0.896934 -0.181955 -0.257721 1.154741 0.386804 1.299120 0.000000 21 H 0.988108 5.189276 2.460048 0.309871 0.550841 0.33243418E+01 0.26871429E+02 1.219504 1.147701 -1.265880 2.374339 0.997852 2.777144 7.659924 0.509962 1.485878 -0.665953 -0.009154 -0.004650 -0.014479 0.017750 0.009041 0.002359 -0.012437 -0.018075 0.009362 -0.017270 -0.001722 0.018992 1.265316 1.355137 0.143197 0.347643 1.138321 0.136978 1.302491 0.000000 22 H 1.408523 4.906182 3.764330 0.319109 0.617664 0.41397202E+01 0.34546683E+02 1.232381 1.219873 -0.999307 2.526498 0.999975 2.377241 6.181169 0.544479 1.348000 -0.698205 -0.004435 -0.014211 0.022257 0.026777 0.017914 0.004005 -0.004949 -0.010234 0.040282 -0.026306 0.011195 0.015111 1.230925 1.110272 0.051560 0.023503 1.261098 -0.166801 1.321405 -0.000000 23 H 2.813029 4.649245 11.182707 0.327877 0.602766 0.37521458E+01 0.31075181E+02 1.277250 1.206692 -1.310727 2.377226 0.998719 2.625177 7.187598 0.508191 1.455274 -0.673439 0.015586 -0.010398 -0.012933 0.022766 0.009076 -0.009468 0.001851 -0.007023 -0.038095 -0.018360 0.001704 0.016656 1.317143 1.280018 -0.234838 -0.236616 1.499761 0.167827 1.171648 -0.000000 24 H 1.492873 4.911431 11.904694 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0.41397190E+01 0.34546668E+02 1.232381 1.219873 -0.999307 2.526498 0.999975 2.377241 6.181167 0.544479 1.347999 -0.698205 0.004435 -0.014211 0.022257 0.026777 -0.017914 -0.004005 -0.004949 -0.010234 0.040282 -0.026306 0.011195 0.015111 1.230924 1.110272 -0.051560 -0.023503 1.261097 -0.166801 1.321404 -0.000000 36 H 3.881471 12.082729 3.830500 0.327877 0.602766 0.37521464E+01 0.31075186E+02 1.277250 1.206692 -1.310727 2.377226 0.998719 2.625177 7.187597 0.508192 1.455274 -0.673439 -0.015586 -0.010398 -0.012933 0.022766 -0.009076 0.009468 0.001851 -0.007023 -0.038095 -0.018360 0.001704 0.016656 1.317143 1.280018 0.234838 0.236616 1.499761 0.167827 1.171648 -0.000000 37 H 5.201626 12.344915 4.552487 0.323069 0.648305 0.41172172E+01 0.34984656E+02 1.348036 1.269295 -1.344121 2.343837 0.997958 2.783594 7.781435 0.491224 1.467415 -0.670405 0.021056 -0.004817 0.002632 0.021759 0.000424 0.005755 0.010949 -0.012293 -0.054094 -0.022469 0.003740 0.018729 1.395213 1.741967 -0.226430 0.260241 1.305206 -0.096665 1.138467 -0.000000 38 H 3.163821 13.149809 11.964982 0.123554 1.062459 0.74565708E+01 0.71846876E+02 1.695651 1.575353 -1.268966 2.274877 0.995850 3.548856 9.807036 0.509319 1.248095 -0.714171 -0.012995 -0.023842 0.009868 0.028891 -0.001223 -0.003662 -0.000851 -0.010426 -0.008460 -0.007166 0.000380 0.006786 1.758338 1.655426 0.327017 -0.353948 2.046877 -0.298264 1.572712 -0.000000 39 H 5.833587 0.117275 9.344655 0.125577 1.036810 0.74119562E+01 0.71805790E+02 1.722929 1.613804 -1.152838 2.335049 0.996507 3.568132 10.113454 0.479821 1.317650 -0.699689 0.021259 -0.005053 -0.022924 0.031670 -0.002134 -0.010529 0.005704 -0.007340 0.001700 -0.012717 0.000004 0.012713 1.787129 1.988185 -0.142529 -0.465814 1.605177 0.048424 1.768026 0.000000 40 H 3.477123 2.630110 11.407684 0.115637 1.130226 0.81561391E+01 0.80930892E+02 1.815268 1.683177 -1.360842 2.230720 0.993336 3.779086 10.841675 0.473882 1.302585 -0.701679 -0.010853 0.032842 0.009337 0.035827 -0.003152 -0.001644 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0.20632928E+01 0.14828306E+02 1.035407 0.905572 -1.216684 2.457670 0.999955 2.226370 5.822192 0.571820 1.490445 -0.664322 0.005287 -0.017110 -0.000289 0.017911 -0.002126 0.005949 0.001193 -0.004784 -0.020792 -0.010360 0.003573 0.006787 1.116932 0.896934 -0.181955 -0.257721 1.154741 0.386804 1.299120 0.000000 47 H 12.400892 8.911756 12.244366 0.309871 0.550841 0.33243418E+01 0.26871429E+02 1.219504 1.147701 -1.265880 2.374339 0.997852 2.777144 7.659924 0.509962 1.485878 -0.665953 0.009154 0.004650 0.014479 0.017750 0.009041 0.002359 -0.012437 -0.018075 0.009362 -0.017270 -0.001722 0.018992 1.265316 1.355137 0.143197 0.347643 1.138321 0.136978 1.302491 0.000000 48 H 11.980477 9.194850 10.940084 0.319109 0.617664 0.41397201E+01 0.34546681E+02 1.232381 1.219873 -0.999307 2.526498 0.999975 2.377241 6.181168 0.544479 1.347999 -0.698205 0.004435 0.014211 -0.022257 0.026777 0.017914 0.004005 -0.004949 -0.010234 0.040282 -0.026306 0.011195 0.015111 1.230924 1.110272 0.051560 0.023503 1.261097 -0.166801 1.321404 -0.000000 49 H 10.575971 9.451787 3.521707 0.327877 0.602766 0.37521439E+01 0.31075161E+02 1.277250 1.206692 -1.310727 2.377226 0.998719 2.625176 7.187595 0.508191 1.455274 -0.673439 -0.015586 0.010398 0.012933 0.022766 0.009076 -0.009468 0.001851 -0.007023 -0.038095 -0.018360 0.001704 0.016656 1.317142 1.280018 -0.234838 -0.236616 1.499761 0.167827 1.171648 -0.000000 50 H 11.896126 9.189601 2.799720 0.323069 0.648305 0.41172172E+01 0.34984656E+02 1.348036 1.269295 -1.344122 2.343837 0.997958 2.783594 7.781435 0.491224 1.467415 -0.670405 0.021056 0.004817 -0.002632 0.021759 -0.000424 -0.005755 0.010949 -0.012293 -0.054094 -0.022469 0.003740 0.018729 1.395213 1.741967 0.226430 -0.260241 1.305206 -0.096665 1.138467 -0.000000 51 H 9.858321 8.001739 10.091639 0.123554 1.062459 0.74565713E+01 0.71846881E+02 1.695651 1.575353 -1.268966 2.274877 0.995850 3.548856 9.807035 0.509319 1.248095 -0.714171 -0.012995 0.023842 -0.009868 0.028891 0.001223 0.003662 -0.000851 -0.010426 -0.008460 -0.007166 0.000380 0.006786 1.758338 1.655426 -0.327017 0.353948 2.046877 -0.298264 1.572712 -0.000000 52 H 12.528087 6.550273 12.711966 0.125577 1.036809 0.74119514E+01 0.71805738E+02 1.722929 1.613804 -1.152838 2.335049 0.996507 3.568131 10.113454 0.479821 1.317651 -0.699689 0.021259 0.005053 0.022924 0.031670 0.002134 0.010529 0.005704 -0.007340 0.001700 -0.012717 0.000004 0.012713 1.787129 1.988185 0.142529 0.465814 1.605177 0.048424 1.768026 0.000000 53 H 10.171623 4.037438 10.648937 0.115637 1.130226 0.81561385E+01 0.80930883E+02 1.815268 1.683176 -1.360842 2.230721 0.993336 3.779086 10.841674 0.473882 1.302585 -0.701679 -0.010853 -0.032842 -0.009337 0.035827 0.003152 0.001644 0.001402 -0.004767 -0.032437 -0.011063 0.001510 0.009553 1.881017 1.631158 0.312310 0.256607 2.456735 0.116123 1.555156 -0.000000 54 H 10.146184 3.986709 3.809914 0.122736 1.160811 0.84999929E+01 0.84468606E+02 1.786408 1.672719 -1.387984 2.218442 0.994397 3.640751 10.155295 0.499310 1.234408 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11.557786 11.327949 13.146334 -0.677636 37.805953 0.56072993E+03 0.13584001E+05 8.862555 7.222899 0.599597 2.218585 0.998341 28.775713 75.238490 0.724655 0.348900 -1.150370 -0.053173 0.028644 -0.071602 0.093673 -0.025083 -0.076723 -0.017162 -0.078353 -0.038021 -0.106146 0.049179 0.056967 10.214018 7.692227 -2.775601 2.794523 13.903179 -2.602740 9.046648 -0.000000 137 O 12.094819 13.480425 13.296172 -0.670587 44.825738 0.61270989E+03 0.15192764E+05 10.079686 7.638246 0.340488 2.142704 0.997108 28.805185 76.474248 0.691768 0.357078 -1.142455 -0.056509 -0.019019 -0.062745 0.086556 0.020020 -0.070567 0.034662 0.020522 -0.051824 -0.089890 0.015776 0.074114 12.441526 13.091906 4.951467 6.372587 12.051755 4.164968 12.180917 -0.000001 138 O 8.645010 10.146413 9.189671 -0.419341 22.636288 0.28225349E+03 0.58142626E+04 6.432580 5.175303 0.507981 2.313088 0.996619 22.910473 56.972301 0.835579 0.355847 -1.133932 0.017661 0.038013 0.045755 0.062052 0.006999 -0.030985 0.019346 -0.088122 -0.011199 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-0.017525 0.072596 0.000793 -0.045623 0.008966 -0.086358 0.020557 0.065801 10.805051 8.936568 -3.550806 -3.721974 13.695547 3.591527 9.783036 0.000000 150 O 1.414548 -0.067907 13.251618 -0.678854 42.360984 0.59078450E+03 0.14500292E+05 9.632427 7.460917 0.490477 2.191768 0.997122 28.694663 75.521013 0.706272 0.353335 -1.146730 0.044933 0.031353 -0.059039 0.080545 0.020820 0.067454 -0.043100 0.009601 -0.043880 -0.092896 0.022945 0.069951 11.653859 12.594366 4.895039 -5.341495 12.091032 -3.312959 10.276180 -0.000001 151 O 12.677642 1.596794 14.539725 -0.930641 39.182213 0.71813849E+03 0.18789836E+05 9.564757 8.548354 -0.703555 1.786384 0.996198 32.067246 91.554623 0.613484 0.381582 -1.107997 0.018670 -0.080050 -0.022757 0.085290 0.001836 -0.040951 0.018342 0.092095 0.201416 -0.082428 -0.008000 0.090428 10.699350 8.737710 -1.287899 -0.550813 12.055287 0.328524 11.305053 0.000001 152 O 4.764074 3.833389 9.563310 -0.587456 30.434075 0.44119462E+03 0.10039482E+05 7.535786 6.341990 1.137012 2.424439 0.999114 26.748539 67.192674 0.787359 0.341863 -1.159342 0.015031 -0.017358 0.033663 0.040748 -0.043847 0.030378 0.019546 -0.066283 0.029438 -0.075078 0.024481 0.050596 8.317347 6.681753 -2.344049 -1.218693 12.189749 -1.030047 6.080538 -0.000002 153 O 6.479205 2.530539 8.968810 -0.697494 41.716075 0.62380673E+03 0.15480108E+05 9.453236 7.607540 0.542468 2.202191 0.996849 28.933722 75.922647 0.709435 0.347912 -1.154169 -0.042075 -0.028671 0.085464 0.099481 -0.006009 0.008764 0.052161 0.119201 0.034724 -0.092321 0.036462 0.055859 11.081176 13.790539 1.283370 -4.751994 8.610827 -2.709454 10.842163 -0.000000 154 O 1.831214 2.773083 1.558080 -0.677636 37.805959 0.56073004E+03 0.13584004E+05 8.862557 7.222900 0.599597 2.218585 0.998341 28.775713 75.238495 0.724655 0.348900 -1.150370 0.053173 -0.028644 0.071602 0.093673 -0.025083 -0.076723 -0.017162 -0.078353 -0.038021 -0.106146 0.049179 0.056967 10.214020 7.692229 -2.775602 2.794524 13.903181 -2.602741 9.046650 -0.000000 155 O 1.294181 0.620607 1.408242 -0.670587 44.825741 0.61270994E+03 0.15192766E+05 10.079687 7.638246 0.340488 2.142704 0.997108 28.805186 76.474253 0.691768 0.357078 -1.142455 0.056509 0.019019 0.062745 0.086556 0.020020 -0.070567 0.034662 0.020522 -0.051824 -0.089890 0.015776 0.074114 12.441527 13.091907 4.951468 6.372587 12.051757 4.164969 12.180918 -0.000001 156 O 4.743990 3.954619 5.514743 -0.419341 22.636286 0.28225347E+03 0.58142620E+04 6.432580 5.175302 0.507981 2.313088 0.996619 22.910472 56.972297 0.835579 0.355847 -1.133932 -0.017661 -0.038013 -0.045755 0.062052 0.006999 -0.030985 0.019346 -0.088122 -0.011199 -0.061721 0.008996 0.052725 7.290724 5.333957 -0.293479 1.425501 10.647573 2.432175 5.890643 -0.000002 157 O 6.311842 2.473883 6.066747 -0.603960 35.733459 0.54748120E+03 0.13127207E+05 8.520865 7.134088 0.542426 2.238124 0.997351 27.070995 69.431903 0.732764 0.348609 -1.155587 -0.002858 -0.078254 -0.045557 0.090594 -0.032436 -0.020308 -0.068852 0.148759 0.011652 -0.123368 0.043406 0.079961 9.785749 11.915163 0.400800 3.556096 7.625055 1.939593 9.817031 0.000000 158 O 8.596140 4.555662 8.808679 -0.672572 39.411976 0.56936137E+03 0.13863713E+05 9.196591 7.327857 0.477209 2.189957 0.996667 28.600279 75.286850 0.711242 0.353669 -1.144997 0.043375 0.045090 0.070987 0.094624 0.017525 -0.072596 0.000793 -0.045623 0.008966 -0.086358 0.020557 0.065801 10.805050 8.936567 3.550805 3.721973 13.695546 3.591527 9.783035 0.000000 159 O 8.109048 6.735455 8.805003 -0.678854 42.360983 0.59078449E+03 0.14500292E+05 9.632427 7.460917 0.490477 2.191768 0.997122 28.694663 75.521013 0.706272 0.353335 -1.146730 0.044933 -0.031353 0.059039 0.080545 -0.020820 -0.067454 -0.043100 0.009601 -0.043880 -0.092896 0.022945 0.069951 11.653859 12.594365 -4.895039 5.341495 12.091032 -3.312959 10.276180 -0.000001 160 O 5.983142 5.070754 7.516896 -0.930641 39.182216 0.71813858E+03 0.18789839E+05 9.564758 8.548354 -0.703555 1.786384 0.996198 32.067247 91.554626 0.613484 0.381582 -1.107997 0.018670 0.080050 0.022757 0.085290 -0.001836 0.040951 0.018342 0.092095 0.201416 -0.082428 -0.008000 0.090428 10.699351 8.737710 1.287899 0.550813 12.055288 0.328524 11.305054 0.000001 161 O 11.458574 2.834159 12.493311 -0.587456 30.434076 0.44119465E+03 0.10039482E+05 7.535786 6.341990 1.137012 2.424439 0.999114 26.748539 67.192675 0.787359 0.341863 -1.159342 0.015032 0.017358 -0.033663 0.040748 0.043847 -0.030378 0.019546 -0.066283 0.029438 -0.075078 0.024481 0.050596 8.317347 6.681753 2.344049 1.218693 12.189749 -1.030047 6.080539 -0.000002 162 O 13.173705 4.137009 13.087811 -0.697494 41.716074 0.62380671E+03 0.15480107E+05 9.453235 7.607539 0.542468 2.202191 0.996849 28.933722 75.922645 0.709435 0.347912 -1.154169 -0.042075 0.028671 -0.085464 0.099481 0.006010 -0.008764 0.052161 0.119201 0.034724 -0.092321 0.036462 0.055859 11.081176 13.790538 -1.283370 4.751994 8.610827 -2.709453 10.842162 -0.000000 163 O 8.525714 4.277433 5.794127 -0.677636 37.805963 0.56073010E+03 0.13584006E+05 8.862557 7.222900 0.599597 2.218585 0.998341 28.775714 75.238499 0.724655 0.348900 -1.150370 0.053173 0.028644 -0.071602 0.093673 0.025083 0.076723 -0.017162 -0.078353 -0.038021 -0.106146 0.049179 0.056967 10.214021 7.692229 2.775602 -2.794524 13.903182 -2.602741 9.046651 -0.000000 164 O 7.988681 6.429909 5.943965 -0.670587 44.825742 0.61270995E+03 0.15192766E+05 10.079687 7.638246 0.340488 2.142704 0.997108 28.805186 76.474253 0.691768 0.357078 -1.142455 0.056509 -0.019019 -0.062745 0.086556 -0.020020 0.070567 0.034662 0.020522 -0.051824 -0.089890 0.015776 0.074114 12.441528 13.091907 -4.951468 -6.372588 12.051757 4.164969 12.180919 -0.000001 165 O 11.438490 3.095897 1.837464 -0.419341 22.636291 0.28225353E+03 0.58142638E+04 6.432581 5.175304 0.507981 2.313088 0.996619 22.910473 56.972305 0.835578 0.355847 -1.133932 -0.017661 0.038013 0.045755 0.062052 -0.006999 0.030985 0.019346 -0.088122 -0.011199 -0.061721 0.008996 0.052725 7.290726 5.333958 0.293479 -1.425502 10.647576 2.432176 5.890645 -0.000002 166 O 13.006342 4.576633 1.285460 -0.603960 35.733460 0.54748121E+03 0.13127207E+05 8.520865 7.134088 0.542426 2.238124 0.997351 27.070996 69.431904 0.732764 0.348609 -1.155587 -0.002859 0.078254 0.045557 0.090594 0.032436 0.020308 -0.068852 0.148759 0.011652 -0.123368 0.043406 0.079961 9.785750 11.915163 -0.400800 -3.556096 7.625055 1.939593 9.817031 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000082 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= 184688 The rms potential error without charges in kcal/mol is= 3.75102 The rms potential error with partial charges in kcal/mol is= 1.10819 The RRMSE value at monopole order= 0.29544 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.10362 The RRMSE value at monopole order with cloud penetration is= 0.29422 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68606 The RRMSE value at dipole order= 0.18290 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68010 The RRMSE value at dipole order with cloud penetration= 0.18131 ****************************************************** 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.