152 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.087000 0.000000 0.000000 }, { -4.543442 14.295039 0.000000 }, { 0.000000 -4.774969 16.564504 }] Cd 0.000000 0.000000 0.000000 0.823256 Cd 0.000000 -2.387485 8.282252 0.824926 Ni 3.112661 -3.581227 12.423378 0.087320 Ni 5.974339 -1.193742 4.141126 0.087319 H -3.453011 11.888220 0.811661 0.326523 H -2.535220 12.783883 1.076693 0.328862 H -1.744654 7.800488 15.587198 0.100876 H -1.626527 6.518172 16.465117 0.079484 H 5.479506 6.881487 14.510506 0.093739 H 5.515851 5.746777 15.570634 0.090943 H -1.726490 6.014832 13.549764 0.106944 H -1.535666 4.975442 14.576764 0.100478 H 5.615798 4.013407 13.748538 0.096520 H 5.506757 5.105263 12.638717 0.090728 H -1.599281 4.190918 11.744233 0.099990 H -1.635632 3.151528 12.771233 0.102039 H 5.543096 3.271798 10.866315 0.094583 H 5.515832 2.232348 11.992701 0.096744 H 7.487706 1.237008 11.081653 0.084887 H -1.553856 2.290663 10.104347 0.092809 H 5.479475 0.475223 10.054654 0.108619 H 5.561261 1.714803 8.928268 0.096625 H 6.324560 -0.290680 7.950962 0.091168 H 7.560396 0.638408 8.100042 0.066738 H 7.914786 -0.749375 10.038089 0.310572 H 6.851603 -1.511519 9.607412 0.315809 H 1.090449 0.019335 7.470591 0.324613 H 2.008232 -0.876328 7.205559 0.330510 H 2.798804 -0.667902 9.259558 0.099935 H 2.916939 0.614414 8.381639 0.078504 H 0.935974 0.251098 10.336250 0.094905 H 0.972325 1.385808 9.276122 0.090167 H 2.816988 1.117753 11.296992 0.105984 H 3.007818 2.157143 10.269992 0.099222 H 1.072292 3.119178 11.098218 0.098657 H 0.963245 2.027323 12.208039 0.090716 H 2.944215 2.941668 13.102523 0.101726 H 2.907870 3.981058 12.075523 0.104419 H 0.999602 3.860788 13.980441 0.092588 H 0.972344 4.900238 12.854055 0.094889 H 2.944228 5.895578 13.765103 0.083429 H 2.989660 4.841922 14.742409 0.090636 H 0.936005 6.657362 14.792102 0.109332 H 1.017785 5.417782 15.918488 0.096727 H 1.781102 12.198234 0.331290 0.091512 H 3.016930 11.269146 0.182210 0.068594 H 3.371326 7.881961 14.808667 0.309383 H 2.308151 8.644104 15.239344 0.317935 H 7.996569 -2.368150 15.752843 0.326523 H 7.078778 -3.263813 15.487811 0.328862 H 6.288212 1.719582 0.977306 0.100876 H 6.170085 3.001898 0.099387 0.079483 H -0.935948 2.638583 2.053998 0.093739 H -0.972293 3.773293 0.993870 0.090942 H 6.270048 3.505238 3.014740 0.106944 H 6.079224 4.544628 1.987740 0.100478 H -1.072240 5.506663 2.815966 0.096520 H -0.963199 4.414807 3.925787 0.090728 H 6.142839 5.329152 4.820271 0.099989 H 6.179190 6.368542 3.793271 0.102039 H -0.999538 6.248272 5.698189 0.094583 H -0.972274 7.287722 4.571803 0.096744 H -2.944148 8.283062 5.482851 0.084887 H 6.097414 7.229407 6.460157 0.092809 H -0.935917 9.044847 6.509850 0.108619 H -1.017703 7.805267 7.636236 0.096625 H -1.781002 9.810750 8.613542 0.091168 H -3.016838 8.881662 8.464462 0.066738 H -3.371228 10.269445 6.526415 0.310572 H -2.308045 11.031589 6.957092 0.315809 H 3.453109 9.500735 9.093913 0.324613 H 2.535326 10.396398 9.358945 0.330510 H 1.744754 10.187972 7.304946 0.099935 H 1.626619 8.905656 8.182865 0.078504 H 3.607584 9.268972 6.228254 0.094905 H 3.571233 8.134262 7.288382 0.090167 H 1.726570 8.402317 5.267512 0.105984 H 1.535740 7.362927 6.294512 0.099222 H 3.471266 6.400892 5.466286 0.098657 H 3.580313 7.492747 4.356465 0.090716 H 1.599343 6.578402 3.461981 0.101726 H 1.635688 5.539012 4.488981 0.104419 H 3.543956 5.659282 2.584063 0.092588 H 3.571214 4.619832 3.710449 0.094889 H 1.599330 3.624492 2.799401 0.083429 H 1.553898 4.678148 1.822095 0.090636 H 3.607553 2.862708 1.772402 0.109332 H 3.525773 4.102288 0.646016 0.096727 H 2.762456 -2.678164 16.233214 0.091512 H 1.526628 -1.749076 16.382294 0.068594 H 1.172232 1.638109 1.755837 0.309383 H 2.235407 0.875966 1.325160 0.317935 C -2.206276 7.100723 16.021188 -0.001663 C -3.018658 6.279818 15.050508 -0.189678 C -2.173572 5.442696 14.106332 -0.205002 C 6.097411 4.526441 13.218474 -0.171796 C -2.161768 3.657859 12.294175 -0.207792 C 6.083771 2.760662 11.409630 -0.177118 C 6.897053 1.845845 10.506865 -0.197312 C 6.064679 1.041623 9.527903 -0.201320 C 6.880687 0.121083 8.635076 0.023551 C -2.734221 10.256096 13.673998 0.048784 C -0.105352 10.265168 13.642525 0.011391 C 2.337187 0.031863 8.825568 0.000998 C 1.524814 0.852767 9.796248 -0.190474 C 2.369909 1.689889 10.740424 -0.202868 C 1.553901 2.606144 11.628282 -0.171971 C 2.381731 3.474727 12.552581 -0.214191 C 1.540280 4.371924 13.437126 -0.172137 C 2.353571 5.286740 14.339891 -0.191977 C 1.521206 6.090962 15.318853 -0.204459 C 2.337224 7.011503 16.211680 0.020373 C 1.809222 -3.123510 11.172758 0.046222 C 4.438091 -3.132583 11.204231 0.009699 C 6.749834 2.419347 0.543316 -0.001663 C 7.562216 3.240252 1.513996 -0.189678 C 6.717130 4.077374 2.458172 -0.205002 C -1.553853 4.993629 3.346030 -0.171796 C 6.705326 5.862211 4.270329 -0.207792 C -1.540213 6.759408 5.154874 -0.177118 C -2.353495 7.674225 6.057639 -0.197312 C -1.521121 8.478447 7.036601 -0.201320 C -2.337129 9.398987 7.929428 0.023551 C 7.277779 -0.736026 2.890506 0.048784 C 4.648910 -0.745098 2.921979 0.011391 C 2.206371 9.488207 7.738936 0.000999 C 3.018744 8.667303 6.768256 -0.190474 C 2.173649 7.830181 5.824080 -0.202868 C 2.989657 6.913926 4.936222 -0.171971 C 2.161827 6.045343 4.011923 -0.214191 C 3.003278 5.148146 3.127378 -0.172137 C 2.189987 4.233330 2.224613 -0.191977 C 3.022352 3.429108 1.245651 -0.204459 C 2.206334 2.508567 0.352824 0.020373 C 2.734336 12.643580 5.391746 0.046222 C 0.105467 12.652653 5.360273 0.009699 N -3.064085 12.521218 0.470432 -0.690141 N 7.504960 -0.995781 9.335754 -0.665329 N -3.521155 9.970684 14.445904 -0.399034 N 0.740648 10.013611 14.376333 -0.409115 N 1.479370 -0.613664 7.811820 -0.690504 N 2.961504 8.128366 15.511002 -0.664188 N 1.022288 -2.838099 10.400852 -0.396859 N 5.284091 -2.881026 10.470423 -0.407561 N 7.607643 -3.001148 16.094072 -0.690141 N -2.961402 10.515851 7.228750 -0.665329 N 8.064713 -0.450614 2.118600 -0.399035 N 3.802910 -0.493541 2.188171 -0.409116 N 3.064188 10.133734 8.752684 -0.690504 N 1.582054 1.391704 1.053502 -0.664188 N 3.521270 12.358169 6.163652 -0.396860 N -0.740533 12.401096 6.094081 -0.407562 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 Cd 0.000000 0.000000 0.000000 0.823256 182.248445 0.45664054E+04 0.17389370E+06 23.332409 20.159626 1.759055 2.242746 0.996666 77.276841 200.234701 0.481920 0.333750 -1.250049 -0.000000 -0.000000 0.000000 0.000000 -0.003124 -0.040555 -0.012047 0.060399 0.100354 -0.050460 -0.015282 0.065742 27.324072 30.851558 2.124381 -4.584117 26.062181 1.431897 25.058475 0.000001 2 Cd 0.000000 -2.387485 8.282252 0.824926 182.169636 0.45629121E+04 0.17373169E+06 23.330426 20.153904 1.761529 2.243341 0.996719 77.248222 200.159866 0.481905 0.333816 -1.249957 -0.000000 0.000000 -0.000000 0.000000 0.002716 0.039009 -0.013083 0.057710 0.097740 -0.049107 -0.014438 0.063545 27.324267 30.849542 -2.133479 4.565971 26.079254 1.452337 25.044006 0.000001 3 Ni 3.112661 -3.581227 12.423378 0.087320 255.034029 0.33478091E+04 0.12257987E+06 28.005640 16.765744 0.447901 1.904190 0.995187 62.348050 179.548745 0.531290 0.314859 -1.220677 0.010302 -0.000281 -0.000555 0.010321 -0.000143 -0.000066 0.037362 -0.106583 -0.078801 -0.040159 -0.039451 0.079610 38.223017 42.843946 0.000655 0.001368 19.160819 -14.282952 52.664284 0.000018 4 Ni 5.974339 -1.193742 4.141126 0.087319 255.033906 0.33478076E+04 0.12257980E+06 28.005635 16.765743 0.447899 1.904190 0.995187 62.348026 179.548671 0.531290 0.314859 -1.220677 -0.010302 0.000281 0.000555 0.010321 -0.000143 -0.000066 0.037363 -0.106584 -0.078801 -0.040159 -0.039452 0.079611 38.223009 42.843937 0.000654 0.001368 19.160816 -14.282949 52.664275 0.000018 5 H -3.453011 11.888220 0.811661 0.326523 0.498425 0.31083037E+01 0.24218523E+02 1.074999 1.061592 -1.017934 2.532976 0.999945 2.248692 5.705196 0.578174 1.359638 -0.694623 -0.005714 -0.019800 0.008253 0.022199 0.005814 -0.005070 -0.002081 -0.014599 0.018930 -0.013371 0.003094 0.010276 1.082375 1.131960 0.163531 -0.079517 1.091626 -0.010049 1.023538 0.000003 6 H -2.535220 12.783883 1.076693 0.328862 0.511411 0.31142970E+01 0.24721254E+02 1.164859 1.116300 -1.089630 2.483495 0.999995 2.515448 6.834857 0.514236 1.500490 -0.665533 0.008854 0.000923 0.009708 0.013171 0.000253 -0.010023 -0.003486 0.001199 0.024906 -0.009764 -0.004774 0.014538 1.198137 1.185478 0.160497 0.195948 1.161895 0.227926 1.247037 0.000002 7 H -1.744654 7.800488 15.587198 0.100876 0.919501 0.68731105E+01 0.65132156E+02 1.579850 1.544963 -0.734698 2.527811 0.999416 3.438901 9.539968 0.496306 1.302310 -0.703989 0.007186 0.032513 -0.014300 0.036239 0.004871 -0.007884 0.000868 -0.016618 0.008955 -0.014624 0.005912 0.008712 1.594192 1.537894 0.273341 -0.163053 1.797017 -0.176777 1.447663 0.000000 8 H -1.626527 6.518172 16.465117 0.079484 1.087810 0.82946978E+01 0.80672321E+02 1.634020 1.592361 -0.625048 2.560385 0.999917 3.327139 8.730043 0.549374 1.146341 -0.742243 0.010280 -0.022187 0.018166 0.030462 -0.003165 0.000346 -0.004219 -0.008054 0.013813 -0.007530 -0.000422 0.007952 1.648862 1.779487 -0.335734 0.213986 1.622528 -0.098562 1.544571 0.000004 9 H 5.479506 6.881487 14.510506 0.093739 1.198373 0.98190666E+01 0.10127349E+03 1.852762 1.818813 -0.911701 2.422228 0.996183 3.778433 10.776427 0.470049 1.263390 -0.712535 -0.006181 0.018288 -0.015919 0.025021 -0.008092 0.000476 -0.004919 0.000847 0.010084 -0.010584 0.001478 0.009106 1.867092 1.990806 -0.364448 0.227467 1.921713 -0.116595 1.688757 0.000001 10 H 5.515851 5.746777 15.570634 0.090943 1.034005 0.80157144E+01 0.77383298E+02 1.582908 1.568682 -0.580918 2.580169 0.999971 3.315602 8.699959 0.551115 1.151221 -0.740609 -0.006729 -0.013924 0.016880 0.022893 -0.000218 -0.002372 0.000472 -0.009274 0.014073 -0.007448 0.002207 0.005241 1.583801 1.664240 0.219822 -0.200254 1.538546 -0.062073 1.548618 0.000002 11 H -1.726490 6.014832 13.549764 0.106944 0.975473 0.75759184E+01 0.72627432E+02 1.570398 1.565356 -0.639696 2.567343 0.999905 3.267225 8.743757 0.526767 1.212892 -0.725832 0.001818 0.016251 -0.017353 0.023844 0.000760 -0.000498 -0.001905 -0.013055 0.014952 -0.009074 0.002554 0.006521 1.563378 1.546949 0.188093 -0.175742 1.604603 -0.104000 1.538581 0.000003 12 H -1.535666 4.975442 14.576764 0.100478 1.023823 0.77641660E+01 0.74553915E+02 1.587358 1.555043 -0.630664 2.561951 0.999938 3.309448 8.734639 0.546147 1.167942 -0.736022 0.009673 -0.012128 0.009840 0.018370 -0.001572 0.000360 -0.000366 -0.006982 0.002278 -0.004223 0.000706 0.003517 1.595611 1.794117 -0.260836 0.246023 1.496123 -0.035934 1.496593 0.000001 13 H 5.615798 4.013407 13.748538 0.096520 0.939513 0.70670055E+01 0.66077388E+02 1.479836 1.469532 -0.652244 2.558046 0.999938 3.183506 8.207822 0.571656 1.145919 -0.741825 -0.000956 -0.017413 0.021126 0.027394 -0.001132 -0.001962 -0.002948 -0.010060 0.014202 -0.007954 0.001065 0.006889 1.475376 1.514277 0.187541 -0.192661 1.458047 -0.045225 1.453805 0.000001 14 H 5.506757 5.105263 12.638717 0.090728 1.294077 0.10764638E+02 0.11140954E+03 1.816010 1.799399 -0.676773 2.520952 0.999324 3.547151 9.507703 0.524682 1.127942 -0.747487 0.000556 0.015494 -0.018501 0.024138 -0.000336 0.002203 -0.005765 -0.013478 0.015121 -0.009614 -0.000967 0.010582 1.809273 1.900617 -0.282195 0.258537 1.786386 -0.069596 1.740816 0.000003 15 H -1.599281 4.190918 11.744233 0.099990 1.084226 0.85127163E+01 0.83226978E+02 1.621317 1.607138 -0.605850 2.570015 0.999951 3.308666 8.668709 0.550606 1.137809 -0.744564 0.004748 0.010193 -0.013675 0.017705 0.000084 -0.001297 -0.001639 -0.010270 0.015226 -0.007804 0.001807 0.005997 1.613433 1.674480 0.228053 -0.225935 1.593124 -0.087174 1.572694 0.000003 16 H -1.635632 3.151528 12.771233 0.102039 0.915592 0.68296122E+01 0.63514356E+02 1.472275 1.458703 -0.681208 2.549166 0.999889 3.180550 8.262721 0.563717 1.168339 -0.735918 0.005658 -0.015369 0.015416 0.022491 0.000317 -0.000043 -0.001883 -0.008432 0.014959 -0.006721 0.000872 0.005849 1.470581 1.551894 -0.207356 0.183326 1.455339 -0.037388 1.404511 0.000001 17 H 5.543096 3.271798 10.866315 0.094583 1.068619 0.83427347E+01 0.81182019E+02 1.604537 1.589461 -0.648979 2.549717 0.999942 3.326179 8.703616 0.554283 1.135593 -0.744678 -0.003465 0.014273 -0.017238 0.022646 -0.000986 0.000077 -0.003507 -0.007878 0.008630 -0.005517 -0.000731 0.006247 1.599877 1.657885 -0.211493 0.216655 1.564798 -0.062537 1.576950 0.000002 18 H 5.515832 2.232348 11.992701 0.096744 1.148756 0.92148354E+01 0.92160082E+02 1.708502 1.690590 -0.608830 2.565517 0.999857 3.410675 9.123660 0.526539 1.163109 -0.738346 -0.004547 -0.013532 0.019005 0.023769 0.002387 -0.000510 -0.002775 -0.009809 0.013796 -0.007755 0.000968 0.006787 1.705310 1.819807 0.252642 -0.269237 1.644268 -0.066102 1.651856 0.000002 19 H 7.487706 1.237008 11.081653 0.084887 1.315374 0.11089448E+02 0.11626824E+03 1.870935 1.853158 -0.730371 2.489365 0.998145 3.693735 10.146529 0.503047 1.161305 -0.737969 0.011226 -0.006963 0.009709 0.016394 -0.003065 0.000675 -0.000089 -0.008356 0.009582 -0.006816 0.003065 0.003751 1.869497 1.926817 -0.335526 0.234027 1.954154 -0.088749 1.727519 0.000002 20 H -1.553856 2.290663 10.104347 0.092809 0.944711 0.71306300E+01 0.67066020E+02 1.503131 1.490682 -0.667997 2.546262 0.999903 3.262071 8.536279 0.557261 1.168619 -0.735508 0.016106 0.013314 -0.009448 0.022933 0.001991 -0.001049 0.002014 -0.002054 -0.000052 -0.003426 0.000540 0.002885 1.501149 1.640672 0.184229 -0.180112 1.456395 -0.033229 1.406378 0.000001 21 H 5.479475 0.475223 10.054654 0.108619 1.059822 0.84158806E+01 0.83657291E+02 1.719943 1.695318 -0.846289 2.465085 0.997896 3.578922 10.075367 0.481136 1.280661 -0.708942 -0.004563 -0.022672 0.022592 0.032330 0.005057 -0.003670 0.000109 -0.006028 0.010725 -0.008560 0.002613 0.005947 1.732258 1.914873 0.258017 -0.246451 1.731714 -0.073466 1.550188 0.000000 22 H 5.561261 1.714803 8.928268 0.096625 1.348881 0.11082684E+02 0.11499436E+03 1.830865 1.795965 -0.824128 2.445445 0.999045 3.542471 9.361630 0.540870 1.091395 -0.757238 0.002080 0.021824 -0.015918 0.027093 0.000110 0.002822 -0.003750 -0.015880 0.013958 -0.010822 0.001738 0.009084 1.834866 1.845785 -0.304511 0.258038 1.858904 -0.208154 1.799909 0.000005 23 H 6.324560 -0.290680 7.950962 0.091168 1.111901 0.84892806E+01 0.84789783E+02 1.794144 1.714848 -0.912975 2.437166 0.996833 3.672865 10.452603 0.472086 1.299008 -0.704596 -0.021673 -0.025318 -0.023794 0.040950 -0.000031 0.009732 0.000536 -0.012216 -0.002724 -0.013305 0.006242 0.007063 1.840294 1.790712 0.220873 0.388743 1.695546 0.384008 2.034623 0.000002 24 H 7.560396 0.638408 8.100042 0.066738 1.400231 0.11592587E+02 0.12268614E+03 1.946679 1.892179 -0.710760 2.498186 0.998598 3.697714 10.147410 0.499707 1.158178 -0.739749 0.020268 0.015659 -0.018766 0.031752 -0.002543 -0.006314 -0.010460 -0.001886 -0.011456 -0.014329 0.003481 0.010848 1.962747 2.163086 0.313019 -0.369420 1.826897 -0.174034 1.898258 0.000004 25 H 7.914786 -0.749375 10.038089 0.310572 0.570589 0.37394018E+01 0.30980752E+02 1.244426 1.218486 -1.061253 2.491551 0.999947 2.587950 7.114997 0.496530 1.488917 -0.668792 0.007310 0.004098 0.017299 0.019222 0.004078 0.007045 -0.009906 -0.010056 0.021212 -0.015096 0.000049 0.015047 1.261140 1.343088 0.093518 0.214899 1.206836 0.116022 1.233497 0.000001 26 H 6.851603 -1.511519 9.607412 0.315809 0.520259 0.32654433E+01 0.26463489E+02 1.216116 1.172532 -1.112657 2.457456 0.999720 2.740744 7.745551 0.478699 1.578841 -0.651320 -0.013652 -0.005322 -0.000096 0.014653 -0.004197 0.013368 -0.002381 0.001980 0.015870 -0.012424 -0.004190 0.016613 1.246949 1.315481 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0.70052487E+01 0.65342207E+02 1.471686 1.461752 -0.654152 2.557353 0.999939 3.171808 8.162022 0.574091 1.143813 -0.742327 -0.000510 0.017029 -0.020462 0.026626 0.001330 0.002003 -0.002779 -0.009796 0.014417 -0.007934 0.001209 0.006725 1.467186 1.505778 -0.185685 0.190812 1.449914 -0.044712 1.445867 0.000001 36 H 0.963245 2.027323 12.208039 0.090716 1.290872 0.10729136E+02 0.11093267E+03 1.811450 1.795152 -0.670852 2.523385 0.999355 3.543980 9.489557 0.525947 1.126339 -0.747872 0.000765 -0.015678 0.018143 0.023990 0.000271 -0.002451 -0.005486 -0.013633 0.015459 -0.009826 -0.000576 0.010403 1.804665 1.895919 0.280893 -0.257253 1.781802 -0.068960 1.736275 0.000003 37 H 2.944215 2.941668 13.102523 0.101726 1.079896 0.84716251E+01 0.82737126E+02 1.618076 1.604150 -0.600956 2.573681 0.999955 3.301632 8.649781 0.550577 1.139080 -0.744248 0.004599 -0.010197 0.013217 0.017316 0.000090 0.001314 -0.001352 -0.010151 0.015953 -0.007870 0.001916 0.005954 1.610186 1.671148 -0.226973 0.224912 1.589933 -0.086565 1.569477 0.000003 38 H 2.907870 3.981058 12.075523 0.104419 0.911371 0.67924871E+01 0.63102932E+02 1.469914 1.456518 -0.681248 2.550552 0.999888 3.172709 8.246505 0.562926 1.171209 -0.735235 0.004809 0.015116 -0.014757 0.021666 -0.000229 0.000019 -0.002092 -0.008528 0.014996 -0.006770 0.000743 0.006026 1.468223 1.549399 0.206544 -0.182575 1.452970 -0.036969 1.402300 0.000001 39 H 0.999602 3.860788 13.980441 0.092588 1.071979 0.83765486E+01 0.81600300E+02 1.608933 1.593580 -0.650046 2.549322 0.999925 3.330852 8.722979 0.553051 1.136879 -0.744405 -0.003492 -0.014908 0.017693 0.023398 0.001151 -0.000184 -0.003319 -0.008038 0.008085 -0.005539 -0.000541 0.006080 1.604272 1.662415 0.212623 -0.217944 1.569046 -0.063184 1.581354 0.000002 40 H 0.972344 4.900238 12.854055 0.094889 1.153786 0.92665059E+01 0.92813616E+02 1.714485 1.696181 -0.618151 2.561660 0.999830 3.417309 9.150441 0.525232 1.164285 -0.738103 -0.004923 0.014013 -0.019040 0.024148 -0.002076 0.000591 -0.002570 -0.009589 0.014608 -0.007660 0.000996 0.006663 1.711339 1.826388 -0.254414 0.270980 1.650072 -0.066821 1.657557 0.000002 41 H 2.944228 5.895578 13.765103 0.083429 1.318734 0.11120671E+02 0.11663953E+03 1.871167 1.853287 -0.727651 2.489259 0.998142 3.699268 10.152817 0.504203 1.158205 -0.738703 0.011961 0.006860 -0.010028 0.017049 0.002892 -0.000595 -0.000264 -0.008871 0.009210 -0.006855 0.002890 0.003965 1.869755 1.927114 0.335827 -0.234357 1.954452 -0.089044 1.727700 0.000002 42 H 2.989660 4.841922 14.742409 0.090636 0.947948 0.71605822E+01 0.67413416E+02 1.506202 1.493515 -0.663487 2.547241 0.999903 3.268063 8.554086 0.556937 1.168159 -0.735634 0.016771 -0.013443 0.009722 0.023590 -0.002041 0.001099 0.002060 -0.002168 0.000435 -0.003548 0.000606 0.002942 1.504270 1.644605 -0.185230 0.180967 1.459295 -0.033486 1.408909 0.000001 43 H 0.936005 6.657362 14.792102 0.109332 1.061011 0.84349819E+01 0.83949784E+02 1.726077 1.701182 -0.860635 2.459628 0.997656 3.586111 10.123462 0.478324 1.286614 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1.937217 1.883633 -0.696319 2.503774 0.998704 3.688988 10.106954 0.501705 1.155825 -0.740274 0.019635 -0.015479 0.018679 0.031209 0.002462 0.006418 -0.010587 -0.001727 -0.010924 -0.014405 0.003407 0.010998 1.953002 2.152005 -0.310264 0.366173 1.818060 -0.172304 1.888941 0.000004 47 H 3.371326 7.881961 14.808667 0.309383 0.573581 0.37650014E+01 0.31249825E+02 1.249411 1.223149 -1.063729 2.489886 0.999946 2.595433 7.144871 0.495221 1.490133 -0.668576 0.007656 -0.004414 -0.017244 0.019376 -0.003753 -0.006858 -0.009798 -0.010222 0.020919 -0.014710 -0.000223 0.014933 1.266249 1.348623 -0.094027 -0.216674 1.211278 0.116926 1.238847 0.000001 48 H 2.308151 8.644104 15.239344 0.317935 0.516559 0.32353725E+01 0.26159103E+02 1.210496 1.167242 -1.114587 2.457989 0.999687 2.727551 7.699228 0.479710 1.579170 -0.651289 -0.013974 0.004996 -0.000471 0.014847 0.004168 -0.013415 -0.002223 0.001872 0.015571 -0.012526 -0.004018 0.016544 1.241094 1.309369 -0.259638 0.072501 1.390806 -0.070427 1.023107 0.000001 49 H 7.996569 -2.368150 15.752843 0.326523 0.498425 0.31083035E+01 0.24218522E+02 1.074999 1.061592 -1.017934 2.532976 0.999945 2.248692 5.705197 0.578174 1.359639 -0.694623 0.005714 0.019800 -0.008253 0.022199 0.005814 -0.005070 -0.002081 -0.014599 0.018930 -0.013371 0.003094 0.010276 1.082375 1.131961 0.163531 -0.079517 1.091626 -0.010049 1.023538 0.000003 50 H 7.078778 -3.263813 15.487811 0.328862 0.511411 0.31142965E+01 0.24721250E+02 1.164859 1.116300 -1.089630 2.483495 0.999995 2.515448 6.834858 0.514236 1.500490 -0.665533 -0.008854 -0.000923 -0.009708 0.013171 0.000253 -0.010023 -0.003486 0.001199 0.024906 -0.009764 -0.004774 0.014538 1.198137 1.185479 0.160497 0.195948 1.161895 0.227926 1.247037 0.000002 51 H 6.288212 1.719582 0.977306 0.100876 0.919501 0.68731111E+01 0.65132165E+02 1.579850 1.544963 -0.734698 2.527811 0.999416 3.438901 9.539969 0.496306 1.302310 -0.703989 -0.007186 -0.032513 0.014300 0.036239 0.004871 -0.007884 0.000868 -0.016618 0.008955 -0.014624 0.005912 0.008712 1.594192 1.537894 0.273341 -0.163053 1.797018 -0.176777 1.447664 0.000000 52 H 6.170085 3.001898 0.099387 0.079483 1.087811 0.82947020E+01 0.80672371E+02 1.634020 1.592362 -0.625048 2.560385 0.999917 3.327140 8.730046 0.549374 1.146342 -0.742243 -0.010280 0.022187 -0.018166 0.030462 -0.003165 0.000346 -0.004219 -0.008054 0.013813 -0.007530 -0.000422 0.007952 1.648863 1.779488 -0.335734 0.213986 1.622529 -0.098562 1.544572 0.000004 53 H -0.935948 2.638583 2.053998 0.093739 1.198373 0.98190682E+01 0.10127351E+03 1.852762 1.818814 -0.911701 2.422228 0.996183 3.778433 10.776427 0.470049 1.263390 -0.712535 0.006181 -0.018288 0.015919 0.025021 -0.008092 0.000476 -0.004919 0.000847 0.010084 -0.010584 0.001478 0.009106 1.867092 1.990806 -0.364448 0.227467 1.921713 -0.116595 1.688757 0.000001 54 H -0.972293 3.773293 0.993870 0.090942 1.034005 0.80157166E+01 0.77383333E+02 1.582909 1.568683 -0.580918 2.580169 0.999971 3.315602 8.699963 0.551114 1.151223 -0.740609 0.006729 0.013924 -0.016880 0.022893 -0.000218 -0.002372 0.000472 -0.009274 0.014073 -0.007448 0.002207 0.005241 1.583802 1.664241 0.219823 -0.200255 1.538547 -0.062073 1.548619 0.000002 55 H 6.270048 3.505238 3.014740 0.106944 0.975474 0.75759196E+01 0.72627446E+02 1.570398 1.565356 -0.639696 2.567343 0.999905 3.267225 8.743757 0.526767 1.212892 -0.725832 -0.001818 -0.016251 0.017353 0.023844 0.000760 -0.000498 -0.001905 -0.013055 0.014952 -0.009074 0.002554 0.006521 1.563378 1.546950 0.188093 -0.175742 1.604604 -0.104000 1.538582 0.000003 56 H 6.079224 4.544628 1.987740 0.100478 1.023823 0.77641672E+01 0.74553931E+02 1.587359 1.555043 -0.630664 2.561951 0.999938 3.309448 8.734640 0.546146 1.167942 -0.736022 -0.009673 0.012128 -0.009840 0.018370 -0.001572 0.000360 -0.000366 -0.006982 0.002278 -0.004223 0.000706 0.003517 1.595611 1.794117 -0.260836 0.246024 1.496123 -0.035934 1.496593 0.000001 57 H -1.072240 5.506663 2.815966 0.096520 0.939513 0.70670087E+01 0.66077421E+02 1.479836 1.469532 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0.039097 2.035470 0.999149 26.705185 76.495889 0.651306 0.422051 -1.053127 -0.025546 -0.066329 0.115004 0.135196 0.027517 -0.027948 -0.031785 -0.062976 -0.045507 -0.047824 -0.020779 0.068603 7.772389 6.974190 1.581270 0.683684 8.703868 1.388054 7.639109 0.000002 135 C 2.734336 12.643580 5.391746 0.046222 45.811487 0.50505907E+03 0.12272455E+05 11.003450 7.643954 0.449412 2.083287 0.999881 29.956092 86.285362 0.581021 0.433836 -1.058067 0.010364 -0.006651 0.012340 0.017433 0.047544 -0.120174 0.023081 -0.055419 -0.053342 -0.151814 0.045015 0.106799 13.630851 14.624358 -3.063633 8.578280 8.042987 -4.111568 18.225208 0.000013 136 C 0.105467 12.652653 5.360273 0.009699 46.891112 0.55080299E+03 0.13683948E+05 11.165833 7.989119 0.167173 1.978436 0.999826 31.224477 91.086407 0.567359 0.434543 -1.057119 -0.001810 0.002026 -0.007933 0.008385 -0.042465 0.114645 0.010427 -0.060571 0.002410 -0.139658 0.033156 0.106502 13.435217 16.396095 2.995413 -8.116632 7.865202 -3.491024 16.044354 0.000014 137 N -3.064085 12.521218 0.470432 -0.690141 29.886405 0.50048344E+03 0.12081995E+05 8.284833 7.363667 -0.327827 1.910524 0.993745 30.757048 87.081541 0.624493 0.406284 -1.080163 0.075606 -0.032799 -0.102917 0.131848 0.021093 -0.081879 0.027751 -0.018224 0.163633 -0.097784 -0.006445 0.104229 9.080680 8.784002 -1.295537 -1.382717 8.748639 2.877985 9.709398 0.000005 138 N 7.504960 -0.995781 9.335754 -0.665329 30.842925 0.53845725E+03 0.13247653E+05 8.378912 7.580626 -0.394041 1.881440 0.993386 31.364128 89.848090 0.622054 0.400212 -1.083492 -0.063706 0.101225 -0.068090 0.137627 -0.005726 0.067140 -0.058430 -0.065860 -0.002872 -0.094733 -0.000684 0.095417 9.034822 9.228121 -1.806494 0.502069 11.001006 -0.462387 6.875338 0.000001 139 N -3.521155 9.970684 14.445904 -0.399034 45.351956 0.58517565E+03 0.14518149E+05 10.468900 7.884992 0.453437 2.130861 0.998119 30.413207 84.009632 0.619632 0.398426 -1.098267 0.023297 0.006655 -0.011244 0.026711 -0.042428 0.085151 0.027361 -0.076358 -0.029574 -0.122593 0.053674 0.068919 12.537156 13.294526 2.518530 -7.509123 8.224943 -2.870582 16.091998 0.000006 140 N 0.740648 10.013611 14.376333 -0.409115 42.217019 0.56420804E+03 0.13804378E+05 9.800267 7.592979 0.898213 2.256854 0.999767 30.364715 81.997303 0.653299 0.383192 -1.114362 -0.041070 0.015845 -0.037941 0.058115 0.031786 -0.079282 0.034813 -0.109770 -0.071764 -0.124752 0.045728 0.079025 11.397350 14.242609 -2.361727 6.645883 7.700547 -1.965651 12.248892 0.000005 141 N 1.479370 -0.613664 7.811820 -0.690504 29.980706 0.50259572E+03 0.12145652E+05 8.315262 7.393583 -0.329348 1.909562 0.993534 30.789635 87.216584 0.621415 0.407871 -1.079121 0.073208 0.034626 0.102681 0.130774 -0.023343 0.083474 0.026469 -0.019702 0.160184 -0.100064 -0.004181 0.104245 9.114025 8.819315 1.316192 1.407063 8.787705 2.884171 9.735056 0.000005 142 N 2.961504 8.128366 15.511002 -0.664188 30.711913 0.53546846E+03 0.13152549E+05 8.343468 7.549600 -0.383936 1.885756 0.993485 31.282135 89.467552 0.624719 0.399158 -1.084475 -0.060973 -0.102907 0.068823 0.138001 0.007785 -0.069018 -0.057302 -0.067901 0.001658 -0.095528 -0.001392 0.096920 8.994750 9.188360 1.793395 -0.508068 10.946771 -0.460051 6.849120 0.000001 143 N 1.022288 -2.838099 10.400852 -0.396859 45.232501 0.58333350E+03 0.14460169E+05 10.448335 7.870537 0.458282 2.132917 0.998068 30.371521 83.842355 0.620478 0.398220 -1.098475 0.025930 -0.006024 0.012922 0.029591 0.042451 -0.084347 0.027344 -0.075138 -0.027441 -0.121544 0.053113 0.068431 12.511066 13.266866 -2.512666 7.490663 8.209624 -2.862225 16.056708 0.000006 144 N 5.284091 -2.881026 10.470423 -0.407561 42.186951 0.56372272E+03 0.13790284E+05 9.797520 7.592003 0.894920 2.256255 0.999764 30.345223 81.952560 0.653010 0.383423 -1.114134 -0.041603 -0.015447 0.039653 0.059513 -0.031935 0.078662 0.035000 -0.110691 -0.069128 -0.124381 0.045136 0.079245 11.392851 14.234830 2.366537 -6.639615 7.700411 -1.969090 12.243313 0.000005 145 N 7.607643 -3.001148 16.094072 -0.690141 29.886407 0.50048348E+03 0.12081996E+05 8.284833 7.363667 -0.327827 1.910524 0.993745 30.757049 87.081545 0.624493 0.406284 -1.080163 -0.075606 0.032799 0.102917 0.131849 0.021093 -0.081879 0.027751 -0.018224 0.163633 -0.097784 -0.006445 0.104229 9.080680 8.784002 -1.295537 -1.382717 8.748639 2.877985 9.709398 0.000005 146 N -2.961402 10.515851 7.228750 -0.665329 30.842924 0.53845723E+03 0.13247652E+05 8.378911 7.580626 -0.394041 1.881440 0.993386 31.364127 89.848086 0.622054 0.400212 -1.083492 0.063706 -0.101225 0.068090 0.137627 -0.005726 0.067140 -0.058430 -0.065860 -0.002872 -0.094733 -0.000684 0.095417 9.034821 9.228122 -1.806495 0.502068 11.001005 -0.462387 6.875338 0.000001 147 N 8.064713 -0.450614 2.118600 -0.399035 45.351966 0.58517584E+03 0.14518155E+05 10.468902 7.884993 0.453437 2.130862 0.998119 30.413212 84.009647 0.619632 0.398426 -1.098267 -0.023297 -0.006655 0.011244 0.026711 -0.042427 0.085151 0.027361 -0.076358 -0.029574 -0.122593 0.053674 0.068919 12.537157 13.294528 2.518530 -7.509123 8.224944 -2.870582 16.092000 0.000005 148 N 3.802910 -0.493541 2.188171 -0.409116 42.217044 0.56420846E+03 0.13804391E+05 9.800272 7.592982 0.898212 2.256853 0.999767 30.364723 81.997337 0.653299 0.383192 -1.114362 0.041070 -0.015845 0.037941 0.058115 0.031786 -0.079282 0.034813 -0.109770 -0.071764 -0.124752 0.045728 0.079025 11.397355 14.242616 -2.361728 6.645886 7.700551 -1.965652 12.248899 0.000006 149 N 3.064188 10.133734 8.752684 -0.690504 29.980704 0.50259569E+03 0.12145651E+05 8.315261 7.393583 -0.329348 1.909562 0.993534 30.789635 87.216583 0.621415 0.407871 -1.079121 -0.073208 -0.034626 -0.102681 0.130774 -0.023343 0.083473 0.026469 -0.019702 0.160184 -0.100064 -0.004181 0.104245 9.114025 8.819315 1.316193 1.407063 8.787704 2.884171 9.735055 0.000005 150 N 1.582054 1.391704 1.053502 -0.664188 30.711914 0.53546850E+03 0.13152550E+05 8.343468 7.549600 -0.383936 1.885756 0.993485 31.282135 89.467552 0.624719 0.399158 -1.084475 0.060973 0.102907 -0.068823 0.138001 0.007785 -0.069018 -0.057302 -0.067900 0.001658 -0.095528 -0.001392 0.096920 8.994750 9.188360 1.793395 -0.508068 10.946771 -0.460051 6.849120 0.000001 151 N 3.521270 12.358169 6.163652 -0.396860 45.232512 0.58333372E+03 0.14460175E+05 10.448336 7.870538 0.458282 2.132917 0.998068 30.371527 83.842371 0.620478 0.398220 -1.098475 -0.025930 0.006024 -0.012922 0.029591 0.042451 -0.084347 0.027344 -0.075138 -0.027441 -0.121544 0.053113 0.068431 12.511067 13.266867 -2.512667 7.490663 8.209625 -2.862226 16.056709 0.000006 152 N -0.740533 12.401096 6.094081 -0.407562 42.186973 0.56372311E+03 0.13790296E+05 9.797524 7.592006 0.894919 2.256255 0.999764 30.345231 81.952592 0.653010 0.383423 -1.114134 0.041603 0.015447 -0.039653 0.059513 -0.031935 0.078662 0.035000 -0.110691 -0.069128 -0.124381 0.045136 0.079245 11.392856 14.234836 2.366539 -6.639618 7.700414 -1.969091 12.243319 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000450 The total net atomic charge of the unit cell is -0.000001 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= 61790 The rms potential error without charges in kcal/mol is= 8.38557 The rms potential error with partial charges in kcal/mol is= 0.79117 The RRMSE value at monopole order= 0.09435 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80492 The RRMSE value at monopole order with cloud penetration is= 0.09599 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49350 The RRMSE value at dipole order= 0.05885 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47809 The RRMSE value at dipole order with cloud penetration= 0.05701 ****************************************************** 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.