132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.888000 0.000000 0.000000 }, { -4.489477 12.110642 0.000000 }, { -4.887990 -2.765317 11.734337 }] Cd -0.703863 6.341518 7.927366 0.946886 Cd -2.599886 4.194693 5.532975 0.836666 Cd 3.214347 3.003779 3.807088 0.946885 Cd 5.110419 5.150632 6.201362 0.836665 H 1.372165 3.503988 0.856607 0.375726 H 1.122057 3.113293 8.434641 0.150241 H -2.447497 1.903356 9.812253 0.129772 H 5.750317 4.097033 0.298052 0.137723 H -4.221908 7.954316 4.064774 0.150904 H 1.028346 -0.424267 2.812721 0.140816 H -0.568026 9.522773 4.598687 0.131203 H 7.842353 0.498831 1.768365 0.116990 H 4.822100 10.859358 1.383478 0.136911 H -0.971566 -0.691520 5.010562 0.136386 H -2.456166 1.051986 5.397795 0.118204 H -2.881759 5.361672 2.640226 0.117845 H 5.243653 0.206485 3.507393 0.387333 H 10.667470 2.625398 0.221779 0.116866 H 7.530894 5.947869 0.949308 0.140202 H 4.284370 0.429190 10.286320 0.124716 H 1.138368 5.841337 10.877730 0.375726 H 1.388476 6.232032 3.299696 0.150242 H 4.958030 7.441969 1.922084 0.129774 H -3.239784 5.248292 11.436285 0.137722 H 6.732441 1.391009 7.669563 0.150905 H 1.482187 9.769592 8.921616 0.140816 H 3.078559 -0.177448 7.135650 0.131203 H -5.331820 8.846494 9.965972 0.116991 H -2.311567 -1.514033 10.350859 0.136912 H 3.482099 10.036845 6.723775 0.136386 H 4.966699 8.293339 6.336542 0.118205 H 5.392292 3.983653 9.094111 0.117845 H -2.733120 9.138840 8.226944 0.387333 H -8.156937 6.719927 11.512558 0.116866 H -5.020361 3.397456 10.785029 0.140203 H -1.773837 8.916135 1.448017 0.124716 C 3.543909 -0.211772 3.406478 0.626940 C 7.454122 1.978538 3.865995 0.265602 C -0.759383 2.608762 8.946493 0.016586 C 0.608609 2.707191 9.094111 -0.218454 C -1.531952 2.009578 9.931943 -0.159195 C -1.436864 3.163711 7.733515 0.594790 C 3.136080 3.835664 0.497536 0.631045 C -0.918133 1.568320 11.100331 -0.016087 C 0.456203 1.644087 11.256749 -0.250188 C -1.897277 7.270372 5.111829 0.602715 C -3.629647 8.666573 3.976767 -0.208092 C -4.049760 9.843722 3.380662 0.277201 C -3.177319 10.896374 3.215208 -0.229337 C -1.868687 10.762094 3.656537 -0.023938 C -1.441900 9.597486 4.286788 -0.143899 C -2.333222 8.548396 4.442268 0.008524 C -0.872299 3.621207 2.615232 0.255891 C 1.213812 2.192612 10.234454 0.288824 C 8.453966 0.253420 2.424314 -0.103289 C 4.848263 11.323632 2.188454 -0.206727 C -1.593536 -0.450191 4.361653 -0.208940 C -2.485895 0.587712 4.592820 -0.097980 C 8.475217 0.934297 3.641165 0.003661 C -1.885905 3.943141 1.603732 0.019279 C 3.341472 1.870112 11.335722 0.274098 C 9.050088 4.931933 1.817179 -0.099814 C 5.757940 10.986669 3.150669 0.278677 C 10.039284 3.294842 0.371978 -0.109886 C 8.162885 5.281058 0.808496 -0.200410 C 4.262369 0.869558 11.105377 -0.202132 C -1.033376 9.557097 8.327859 0.626943 C -4.943589 7.366787 7.868342 0.265604 C 3.269916 6.736563 2.787844 0.016589 C 1.901924 6.638134 2.640226 -0.218449 C 4.042485 7.335747 1.802394 -0.159192 C 3.947397 6.181614 4.000822 0.594785 C -0.625547 5.509661 11.236801 0.631036 C 3.428666 7.777005 0.634006 -0.016090 C 2.054330 7.701238 0.477588 -0.250188 C 4.407810 2.074953 6.622508 0.602692 C 6.140180 0.678752 7.757570 -0.208089 C 6.560293 -0.498397 8.353675 0.277202 C 5.687852 -1.551049 8.519129 -0.229335 C 4.379220 -1.416769 8.077800 -0.023936 C 3.952433 -0.252161 7.447549 -0.143900 C 4.843755 0.796929 7.292069 0.008523 C 3.382832 5.724118 9.119105 0.255892 C 1.296721 7.152713 1.499883 0.288825 C -5.943433 9.091905 9.310023 -0.103290 C -2.337730 -1.978307 9.545883 -0.206725 C 4.104069 9.795516 7.372684 -0.208940 C 4.996428 8.757613 7.141517 -0.097979 C -5.964684 8.411028 8.093172 0.003661 C 4.396438 5.402184 10.130605 0.019279 C -0.830939 7.475213 0.398615 0.274098 C -6.539555 4.413392 9.917158 -0.099815 C -3.247407 -1.641344 8.583668 0.278677 C -7.528751 6.050483 11.362359 -0.109886 C -5.652352 4.064267 10.925841 -0.200411 C -1.751836 8.475767 0.628960 -0.202130 N 6.203514 1.829610 3.444967 -0.287133 N 5.565593 2.949904 3.821404 -0.055746 N 6.379975 3.737257 4.461043 -0.062597 N 7.585736 3.144602 4.510210 -0.252795 N -1.029990 3.626873 3.956114 -0.262789 N 0.149046 3.296190 4.484160 -0.053133 N 0.985633 3.113595 3.506572 -0.069282 N 0.387033 3.307803 2.322225 -0.287796 N -3.692981 7.515715 8.289370 -0.287134 N -3.055060 6.395421 7.912933 -0.055744 N -3.869442 5.608068 7.273294 -0.062596 N -5.075203 6.200723 7.224127 -0.252792 N 3.540523 5.718452 7.778223 -0.262794 N 2.361487 6.049135 7.250177 -0.053134 N 1.524900 6.231730 8.227765 -0.069258 N 2.123500 6.037522 9.412112 -0.287809 O 3.139277 0.848037 2.959869 -0.523302 O -2.435944 2.600686 7.268952 -0.523355 O -0.960369 4.213132 7.197373 -0.585530 O 1.879036 3.678853 0.201948 -0.508673 O 3.623816 3.625622 1.593875 -0.517554 O -2.594156 6.261509 4.818588 -0.557426 O -0.940352 7.313833 5.903310 -0.564786 O 2.585993 2.271939 10.231872 -0.228384 O 6.556380 9.884602 2.869045 -0.222807 O 4.792659 -0.460151 3.666980 -0.497824 O -0.628744 8.497288 8.774468 -0.523300 O 4.946477 6.744639 4.465385 -0.523354 O 3.470902 5.132193 4.536964 -0.585512 O 0.631497 5.666472 11.532389 -0.508668 O -1.113283 5.719703 10.140462 -0.517524 O 5.104689 3.083816 6.915749 -0.557417 O 3.450885 2.031492 5.831027 -0.564741 O -0.075460 7.073386 1.502465 -0.228383 O -4.045847 -0.539277 8.865292 -0.222806 O -2.282126 9.805476 8.067357 -0.497824 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 -0.703863 6.341518 7.927366 0.946886 193.935613 0.46197092E+04 0.17816792E+06 25.562252 21.439060 0.761409 1.956239 0.997549 77.899098 209.721378 0.425660 0.373102 -1.203871 0.002397 0.012372 -0.017167 0.021296 0.014740 -0.079304 0.018910 -0.282179 0.331703 -0.216821 0.082323 0.134498 29.324033 32.007597 -1.913089 6.283094 28.965553 -3.688685 26.998951 0.000017 2 Cd -2.599886 4.194693 5.532975 0.836666 185.422808 0.47220114E+04 0.18352942E+06 25.505232 22.153288 0.883523 1.970414 0.997223 80.966795 220.454446 0.404340 0.389745 -1.188109 0.023302 0.040195 0.018860 0.050143 -0.044995 0.078604 -0.098308 -0.003252 -0.186555 -0.136994 -0.013325 0.150319 28.837155 24.421650 0.719657 0.051965 29.045283 3.510885 33.044531 0.000014 3 Cd 3.214347 3.003779 3.807088 0.946885 193.941246 0.46198634E+04 0.17817582E+06 25.562992 21.439617 0.761304 1.956197 0.997551 77.900113 209.727064 0.425648 0.373109 -1.203862 -0.002408 -0.012379 0.017109 0.021255 0.014711 -0.079347 0.018908 -0.282035 0.331657 -0.216764 0.082262 0.134502 29.324955 32.009071 -1.913317 6.283946 28.966337 -3.688834 26.999457 0.000017 4 Cd 5.110419 5.150632 6.201362 0.836665 185.422637 0.47220047E+04 0.18352904E+06 25.505163 22.153225 0.883536 1.970418 0.997223 80.966744 220.454030 0.404342 0.389743 -1.188110 -0.023298 -0.040194 -0.018859 0.050140 -0.044994 0.078601 -0.098307 -0.003262 -0.186555 -0.136992 -0.013324 0.150316 28.837086 24.421646 0.719795 0.052094 29.045185 3.510953 33.044425 0.000014 5 H 1.372165 3.503988 0.856607 0.375726 0.503610 0.29312684E+01 0.23168925E+02 1.181389 1.100596 -1.309001 2.364621 0.998840 2.676265 7.518265 0.500062 1.549643 -0.653061 -0.004931 -0.000686 -0.004694 0.006843 -0.003652 0.014328 0.002513 0.005702 -0.020659 -0.017020 0.001342 0.015678 1.225349 1.396366 0.101615 -0.367125 0.982993 -0.078457 1.296687 0.000001 6 H 1.122057 3.113293 8.434641 0.150241 0.891086 0.64307497E+01 0.60722698E+02 1.627366 1.560804 -1.105281 2.388761 0.996204 3.437771 9.934581 0.456615 1.420583 -0.679920 0.021188 0.015413 -0.029111 0.039166 0.006668 -0.006568 -0.006955 0.012185 0.007716 -0.011666 -0.002883 0.014549 1.650668 1.673837 0.164751 -0.243088 1.488448 -0.273214 1.789719 0.000000 7 H -2.447497 1.903356 9.812253 0.129772 0.984966 0.72782946E+01 0.70693479E+02 1.706991 1.633803 -1.334910 2.255287 0.994460 3.679579 10.689091 0.458517 1.375312 -0.687315 -0.038405 -0.005327 -0.008207 0.039631 -0.002925 0.003706 -0.004510 0.024573 -0.024534 -0.012709 -0.004719 0.017427 1.729148 2.173510 0.158090 0.079115 1.447424 -0.027116 1.566511 0.000000 8 H 5.750317 4.097033 0.298052 0.137723 1.027594 0.78040011E+01 0.76754554E+02 1.725026 1.667457 -1.324252 2.259542 0.995638 3.629597 10.441101 0.466118 1.336051 -0.695721 0.010545 -0.014359 0.031661 0.036329 -0.002350 0.006314 -0.006873 -0.004204 0.021129 -0.008286 -0.004955 0.013241 1.732399 1.804116 -0.075373 0.290148 1.441240 -0.258361 1.951841 0.000001 9 H -4.221908 7.954316 4.064774 0.150904 0.881446 0.62329520E+01 0.58299434E+02 1.601274 1.523871 -1.188427 2.342550 0.996701 3.428229 9.806374 0.468707 1.397120 -0.683900 -0.023061 -0.028366 0.002605 0.036650 0.009012 0.000651 -0.000129 0.000753 -0.003155 -0.008533 -0.001026 0.009559 1.634896 1.690083 0.334591 -0.034697 1.876803 -0.094687 1.337801 -0.000001 10 H 1.028346 -0.424267 2.812721 0.140816 1.064886 0.80473760E+01 0.79426619E+02 1.747659 1.679805 -1.224878 2.314023 0.995964 3.507022 9.969626 0.471954 1.314906 -0.701417 -0.010005 0.031583 -0.016997 0.037236 -0.005691 0.006807 -0.007605 -0.007726 0.005194 -0.009122 -0.004995 0.014117 1.757596 1.663225 -0.172932 0.090001 2.112024 -0.290776 1.497537 -0.000001 11 H -0.568026 9.522773 4.598687 0.131203 1.059256 0.80673099E+01 0.79602648E+02 1.735909 1.679030 -1.154784 2.343966 0.996838 3.499533 9.918532 0.473683 1.310447 -0.702630 0.039332 -0.005255 0.012957 0.041743 -0.003271 0.007338 0.000081 0.020791 -0.030652 -0.012290 -0.005587 0.017877 1.734832 2.070920 0.023205 0.252136 1.578833 -0.055949 1.554743 0.000001 12 H 7.842353 0.498831 1.768365 0.116990 1.092907 0.81736268E+01 0.79762158E+02 1.681815 1.619944 -0.973602 2.421307 0.998319 3.305325 8.889273 0.521324 1.203972 -0.728058 -0.024242 0.007710 -0.031900 0.040802 -0.007511 0.011935 0.005190 -0.005239 0.033855 -0.019011 0.001948 0.017062 1.677276 1.750146 -0.205962 0.320883 1.507178 -0.119524 1.774505 0.000004 13 H 4.822100 10.859358 1.383478 0.136911 0.964914 0.67042106E+01 0.62846366E+02 1.601238 1.504186 -0.979210 2.430337 0.998148 3.264336 8.871715 0.516282 1.265572 -0.712330 -0.004605 -0.016117 -0.031557 0.035733 -0.008174 0.008482 0.004550 0.002413 0.031515 -0.016566 0.002132 0.014435 1.636113 1.307696 -0.031932 0.037120 1.656350 0.456480 1.944294 -0.000001 14 H -0.971566 -0.691520 5.010562 0.136386 0.977911 0.72059625E+01 0.68613067E+02 1.605157 1.555023 -0.900941 2.464673 0.999234 3.236973 8.796317 0.511185 1.258383 -0.715078 0.021461 -0.003811 0.031357 0.038188 -0.006088 0.012997 0.006892 -0.001276 0.027448 -0.018295 0.001044 0.017251 1.603906 1.714801 -0.233384 0.277638 1.438128 -0.133345 1.658789 0.000001 15 H -2.456166 1.051986 5.397795 0.118204 0.968418 0.69404222E+01 0.66706633E+02 1.698969 1.602789 -1.116677 2.351792 0.996142 3.677726 10.675301 0.459119 1.388027 -0.684797 0.003796 0.015472 0.035036 0.038488 -0.010044 0.005190 0.002980 0.009324 0.010395 -0.014409 0.003780 0.010629 1.735679 1.387740 -0.026810 0.006881 1.733480 0.445335 2.085816 0.000001 16 H -2.881759 5.361672 2.640226 0.117845 0.933114 0.66311250E+01 0.63208356E+02 1.674880 1.579850 -1.192052 2.315189 0.995289 3.724429 10.876389 0.455243 1.411483 -0.679812 -0.004650 0.019914 0.030944 0.037090 -0.010110 0.003199 0.002702 0.005908 0.001211 -0.012073 0.001647 0.010426 1.717408 1.388451 -0.029136 0.014869 1.591579 0.373522 2.172193 0.000000 17 H 5.243653 0.206485 3.507393 0.387333 0.455131 0.26075991E+01 0.19891357E+02 1.077594 1.017728 -1.232703 2.418409 0.999453 2.478426 6.701259 0.539050 1.489546 -0.663699 0.006647 -0.002150 0.000721 0.007023 -0.011103 0.005164 0.003881 0.018475 0.002913 -0.016793 0.002108 0.014685 1.108310 1.245816 0.327308 -0.031369 1.199748 -0.024242 0.879367 0.000002 18 H 10.667470 2.625398 0.221779 0.116866 1.067613 0.79915787E+01 0.78377728E+02 1.725238 1.656095 -0.848085 2.480813 0.999125 3.427577 9.568217 0.485263 1.286972 -0.708442 0.026332 -0.028229 -0.010306 0.039956 -0.012931 0.000904 0.007192 -0.004976 0.002454 -0.015393 0.000716 0.014678 1.735181 1.837085 -0.414808 -0.047198 1.829234 0.119925 1.539222 -0.000000 19 H 7.530894 5.947869 0.949308 0.140202 0.844063 0.59864424E+01 0.54980614E+02 1.511889 1.460964 -0.802042 2.519620 0.999639 3.237653 8.935377 0.498797 1.337030 -0.697131 -0.023456 0.026918 0.010338 0.037171 -0.011772 0.001085 0.006759 0.000292 0.014830 -0.015789 0.003792 0.011997 1.525079 1.681848 -0.346767 -0.006593 1.602187 0.072468 1.291201 -0.000001 20 H 4.284370 0.429190 10.286320 0.124716 1.017537 0.72449744E+01 0.70151750E+02 1.725451 1.611655 -1.519171 2.162145 0.991920 3.744208 10.790771 0.470507 1.344431 -0.692582 0.002672 -0.015385 -0.026820 0.031035 -0.005541 0.004965 0.003376 0.000825 0.004834 -0.009484 0.003556 0.005928 1.775209 1.407975 -0.094160 -0.050665 1.619070 0.494618 2.298583 0.000001 21 H 1.138368 5.841337 10.877730 0.375726 0.503609 0.29312659E+01 0.23168896E+02 1.181387 1.100595 -1.308997 2.364623 0.998841 2.676262 7.518250 0.500063 1.549641 -0.653062 0.004931 0.000686 0.004695 0.006843 -0.003652 0.014328 0.002513 0.005702 -0.020660 -0.017020 0.001342 0.015678 1.225347 1.396364 0.101614 -0.367123 0.982992 -0.078456 1.296684 0.000001 22 H 1.388476 6.232032 3.299696 0.150242 0.891081 0.64306964E+01 0.60722058E+02 1.627359 1.560798 -1.105272 2.388767 0.996205 3.437753 9.934512 0.456616 1.420582 -0.679920 -0.021188 -0.015413 0.029111 0.039166 0.006668 -0.006568 -0.006955 0.012184 0.007715 -0.011666 -0.002884 0.014549 1.650661 1.673829 0.164750 -0.243087 1.488443 -0.273214 1.789712 0.000000 23 H 4.958030 7.441969 1.922084 0.129774 0.984961 0.72782438E+01 0.70692856E+02 1.706985 1.633797 -1.334900 2.255292 0.994460 3.679564 10.689035 0.458518 1.375312 -0.687315 0.038405 0.005327 0.008207 0.039631 -0.002925 0.003705 -0.004510 0.024573 -0.024534 -0.012709 -0.004719 0.017427 1.729142 2.173500 0.158089 0.079115 1.447419 -0.027116 1.566506 0.000000 24 H -3.239784 5.248292 11.436285 0.137722 1.027599 0.78040590E+01 0.76755278E+02 1.725033 1.667463 -1.324257 2.259538 0.995638 3.629614 10.441166 0.466117 1.336052 -0.695721 -0.010545 0.014359 -0.031660 0.036328 -0.002350 0.006315 -0.006873 -0.004205 0.021129 -0.008287 -0.004954 0.013241 1.732406 1.804123 -0.075373 0.290148 1.441246 -0.258362 1.951850 0.000001 25 H 6.732441 1.391009 7.669563 0.150905 0.881443 0.62329205E+01 0.58299064E+02 1.601270 1.523867 -1.188419 2.342554 0.996701 3.428219 9.806338 0.468708 1.397120 -0.683900 0.023061 0.028366 -0.002605 0.036650 0.009012 0.000651 -0.000130 0.000753 -0.003155 -0.008533 -0.001026 0.009559 1.634892 1.690079 0.334590 -0.034696 1.876798 -0.094686 1.337798 -0.000001 26 H 1.482187 9.769592 8.921616 0.140816 1.064888 0.80473943E+01 0.79426835E+02 1.747660 1.679806 -1.224881 2.314022 0.995964 3.507023 9.969627 0.471954 1.314905 -0.701417 0.010005 -0.031583 0.016997 0.037235 -0.005691 0.006807 -0.007605 -0.007726 0.005195 -0.009122 -0.004995 0.014117 1.757597 1.663227 -0.172933 0.090001 2.112027 -0.290777 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0.96693281E+04 7.754854 6.575092 0.301814 2.138896 0.998951 25.755003 68.181065 0.698841 0.383339 -1.109483 0.199387 -0.059042 0.013208 0.208364 0.020418 -0.023892 0.004925 -0.122374 0.111167 -0.087790 0.041581 0.046209 8.551848 11.481349 -1.377061 0.992982 8.239646 1.186637 5.934548 0.000004 99 N 6.379975 3.737257 4.461043 -0.062597 28.274420 0.41815581E+03 0.95334686E+04 7.645325 6.541298 0.687868 2.256996 0.999829 25.888491 68.435589 0.700120 0.383726 -1.109213 0.080266 -0.211307 -0.083627 0.241012 0.019486 0.016779 -0.050856 0.175588 0.103090 -0.124458 0.047270 0.077188 8.400936 10.113570 -1.350989 -0.073525 8.882785 2.055833 6.206453 -0.000000 100 N 7.585736 3.144602 4.510210 -0.252795 36.507222 0.53711434E+03 0.13094179E+05 9.196547 7.510729 0.147263 2.070873 0.996757 28.353641 78.631010 0.637920 0.393848 -1.097163 -0.127150 -0.023509 -0.039685 0.135258 -0.047597 -0.018890 -0.015546 -0.025684 -0.027522 -0.057169 0.003270 0.053899 10.345051 12.271544 -0.011274 0.766982 11.670219 3.087434 7.093391 0.000003 101 N -1.029990 3.626873 3.956114 -0.262789 36.153685 0.54949343E+03 0.13473536E+05 9.163971 7.614401 0.107704 2.054360 0.996755 28.608164 79.586349 0.631316 0.395677 -1.095809 0.132933 -0.016291 -0.042776 0.140593 -0.004668 0.047589 -0.008661 -0.045245 0.018358 -0.059978 0.015726 0.044252 10.215306 11.108626 -1.318714 -1.240531 5.808066 -0.214187 13.729226 0.000007 102 N 0.149046 3.296190 4.484160 -0.053133 26.531043 0.39200420E+03 0.87871381E+04 7.249995 6.296423 0.920178 2.319191 0.999101 25.848941 67.579598 0.720478 0.379252 -1.113351 -0.085259 0.042141 -0.271216 0.287407 -0.006412 -0.058374 0.035832 0.030762 -0.481032 -0.177714 0.065085 0.112628 7.776921 9.411288 -1.058564 -0.432564 4.682658 -0.301099 9.236817 0.000011 103 N 0.985633 3.113595 3.506572 -0.069282 29.582780 0.41274233E+03 0.93616230E+04 7.813858 6.428880 0.432454 2.180823 0.999194 25.608122 67.101914 0.719136 0.375511 -1.117352 -0.182542 0.046142 -0.054444 0.195997 0.025859 0.005930 0.003767 -0.075129 0.142545 -0.069539 0.020782 0.048757 8.735455 12.473233 -1.684762 0.574930 5.215386 -0.615790 8.517745 0.000007 104 N 0.387033 3.307803 2.322225 -0.287796 34.419610 0.51239150E+03 0.12299335E+05 8.783744 7.272619 0.536475 2.187307 0.999180 28.243615 76.782484 0.659197 0.387089 -1.106028 -0.045142 0.005839 0.183069 0.188643 0.003253 0.077584 -0.034697 0.010426 -0.090186 -0.095180 0.013761 0.081419 9.765099 13.583371 -1.454585 -0.366890 5.479709 -0.869591 10.232216 0.000009 105 N -3.692981 7.515715 8.289370 -0.287134 33.338800 0.50687030E+03 0.12134702E+05 8.564875 7.219088 0.527363 2.179706 0.999388 28.342014 76.964950 0.663552 0.385566 -1.107045 -0.049477 -0.171874 -0.093839 0.201976 -0.074642 -0.056041 -0.074073 0.023083 -0.087156 -0.139162 0.048598 0.090564 9.382308 13.134100 -0.779327 0.546146 9.416523 1.382470 5.596303 0.000010 106 N -3.055060 6.395421 7.912933 -0.055744 28.802730 0.42291235E+03 0.96692840E+04 7.754831 6.575053 0.301871 2.138909 0.998951 25.755014 68.180900 0.698848 0.383336 -1.109487 -0.199377 0.059043 -0.013214 0.208356 0.020421 -0.023900 0.004928 -0.122364 0.111152 -0.087787 0.041579 0.046208 8.551837 11.481391 -1.377071 0.993081 8.239588 1.186613 5.934532 0.000004 107 N -3.869442 5.608068 7.273294 -0.062596 28.274546 0.41815749E+03 0.95335201E+04 7.645365 6.541325 0.687849 2.256991 0.999829 25.888510 68.435775 0.700116 0.383727 -1.109211 -0.080265 0.211308 0.083625 0.241012 0.019487 0.016778 -0.050857 0.175588 0.103091 -0.124458 0.047271 0.077187 8.400983 10.113630 -1.350985 -0.073500 8.882822 2.055853 6.206498 -0.000000 108 N -5.075203 6.200723 7.224127 -0.252792 36.507165 0.53711254E+03 0.13094125E+05 9.196543 7.510719 0.147256 2.070872 0.996757 28.353590 78.630859 0.637919 0.393848 -1.097163 0.127150 0.023509 0.039684 0.135258 -0.047597 -0.018890 -0.015546 -0.025682 -0.027523 -0.057168 0.003270 0.053899 10.345052 12.271553 -0.011260 0.767001 11.670207 3.087434 7.093395 0.000003 109 N 3.540523 5.718452 7.778223 -0.262794 36.153913 0.54949908E+03 0.13473712E+05 9.164015 7.614446 0.107692 2.054354 0.996755 28.608308 79.586916 0.631313 0.395677 -1.095808 -0.132932 0.016292 0.042776 0.140592 -0.004668 0.047588 -0.008662 -0.045245 0.018358 -0.059976 0.015725 0.044251 10.215345 11.108611 -1.318701 -1.240551 5.808089 -0.214181 13.729335 0.000007 110 N 2.361487 6.049135 7.250177 -0.053134 26.530900 0.39200186E+03 0.87870680E+04 7.249950 6.296391 0.920147 2.319181 0.999101 25.848908 67.579327 0.720483 0.379251 -1.113353 0.085258 -0.042139 0.271216 0.287407 -0.006414 -0.058372 0.035829 0.030773 -0.481036 -0.177714 0.065081 0.112633 7.776865 9.411158 -1.058541 -0.432591 4.682638 -0.301091 9.236800 0.000011 111 N 1.524900 6.231730 8.227765 -0.069258 29.581703 0.41272718E+03 0.93611863E+04 7.813676 6.428775 0.432611 2.180885 0.999195 25.607569 67.099962 0.719140 0.375513 -1.117352 0.182532 -0.046142 0.054430 0.195984 0.025856 0.005951 0.003768 -0.075082 0.142547 -0.069520 0.020759 0.048761 8.735208 12.472832 -1.684670 0.574706 5.215276 -0.615734 8.517517 0.000007 112 N 2.123500 6.037522 9.412112 -0.287809 34.419252 0.51238723E+03 0.12299181E+05 8.783594 7.272519 0.536457 2.187295 0.999180 28.243621 76.781810 0.659212 0.387082 -1.106036 0.045148 -0.005839 -0.183066 0.188641 0.003252 0.077583 -0.034698 0.010422 -0.090176 -0.095178 0.013761 0.081417 9.764910 13.583150 -1.454552 -0.366949 5.479621 -0.869549 10.231960 0.000009 113 O 3.139277 0.848037 2.959869 -0.523302 33.451478 0.49336078E+03 0.11616113E+05 8.235619 6.903721 0.269336 2.154226 0.995899 26.785377 69.837126 0.718086 0.362271 -1.135625 -0.001593 -0.003431 -0.013973 0.014476 -0.032516 -0.002373 0.015854 -0.099388 0.186901 -0.090571 0.021994 0.068577 9.024595 6.181125 -0.497948 0.602979 14.866592 -2.077695 6.026069 0.000008 114 O -2.435944 2.600686 7.268952 -0.523355 33.377425 0.51063909E+03 0.12089052E+05 8.144593 6.951294 0.648825 2.275752 0.996814 26.719050 69.146976 0.729087 0.354853 -1.145082 0.009771 0.008610 0.001624 0.013124 0.001372 -0.003153 0.056712 0.064997 0.016308 -0.075217 0.029659 0.045558 8.879884 9.546604 2.656137 3.175529 7.860217 1.025243 9.232830 0.000004 115 O -0.960369 4.213132 7.197373 -0.585530 42.048296 0.69339357E+03 0.17867302E+05 9.786882 8.319738 -0.300926 1.940157 0.993091 29.443240 81.667099 0.634974 0.374344 -1.120589 0.003355 -0.030159 -0.008730 0.031576 0.010735 -0.028100 -0.021345 -0.082103 -0.036107 -0.053993 -0.004114 0.058107 10.850888 7.689301 1.520748 0.507058 13.841723 -3.182101 11.021639 0.000005 116 O 1.879036 3.678853 0.201948 -0.508673 28.328994 0.41393609E+03 0.93909941E+04 7.467523 6.316712 0.140410 2.131325 0.997937 25.723547 67.307510 0.746875 0.361477 -1.128582 0.040544 -0.000432 0.006169 0.041013 0.012140 -0.004734 -0.002362 0.088297 -0.168653 -0.056485 -0.017604 0.074089 8.098377 12.009069 1.492180 -1.835949 5.065168 -0.365893 7.220894 0.000005 117 O 3.623816 3.625622 1.593875 -0.517554 36.717811 0.54260822E+03 0.13094153E+05 8.826539 7.308518 0.122644 2.109466 0.993852 27.050196 71.597303 0.687561 0.369151 -1.129348 0.001211 -0.009997 -0.002169 0.010301 -0.024075 0.018682 0.020886 -0.112510 0.032835 -0.072861 0.011177 0.061684 9.797380 6.894865 -0.416361 1.827795 6.635277 -3.109817 15.861997 0.000007 118 O -2.594156 6.261509 4.818588 -0.557426 38.837116 0.60379612E+03 0.14932468E+05 9.118310 7.640109 0.207111 2.125439 0.994896 27.664807 73.599262 0.683164 0.362527 -1.136958 0.017733 0.001332 0.011398 0.021122 0.030932 -0.033995 0.032380 -0.029946 -0.054560 -0.068233 0.022226 0.046007 10.226068 7.060209 2.865111 0.238708 15.902427 0.795746 7.715567 0.000005 119 O -0.940352 7.313833 5.903310 -0.564786 34.381238 0.53700976E+03 0.12908354E+05 8.349009 7.173205 0.532200 2.223963 0.997289 27.592931 72.575557 0.709156 0.359315 -1.138508 0.001310 -0.017693 -0.027693 0.032889 -0.015628 0.009199 0.009413 0.098301 0.166778 -0.080220 0.022091 0.058129 9.066455 9.013385 -0.512498 4.047093 6.839083 -1.398528 11.346898 0.000008 120 O 2.585993 2.271939 10.231872 -0.228384 31.661591 0.37364143E+03 0.81921313E+04 8.069989 5.975105 0.378185 2.253554 0.998209 22.817487 57.074406 0.779645 0.358317 -1.140784 -0.058074 -0.044642 0.109281 0.131559 -0.027558 0.082714 -0.036198 0.183975 -0.026630 -0.101821 -0.047357 0.149178 9.781358 16.153983 -1.366439 4.592831 5.059159 -1.207714 8.130931 0.000006 121 O 6.556380 9.884602 2.869045 -0.222807 30.093160 0.35047974E+03 0.75483289E+04 7.729573 5.740426 0.439368 2.275781 0.998559 22.512583 55.473973 0.806606 0.352579 -1.147524 0.046569 0.097073 0.078590 0.133298 -0.094733 0.042849 0.003168 0.104342 -0.258381 -0.105759 -0.050643 0.156402 9.203828 13.777246 -4.551266 1.038033 8.761670 0.581657 5.072567 0.000005 122 O 4.792659 -0.460151 3.666980 -0.497824 23.899580 0.35276835E+03 0.76901883E+04 6.610307 5.796207 0.232848 2.164045 0.998073 25.037557 64.232854 0.786736 0.357133 -1.131921 -0.038048 -0.006721 -0.002658 0.038728 0.014974 0.010946 0.007930 0.139295 -0.066175 -0.061389 -0.022184 0.083573 6.969923 10.171749 2.033803 0.504690 6.484216 -0.110763 4.253805 0.000009 123 O -0.628744 8.497288 8.774468 -0.523300 33.452313 0.49337133E+03 0.11616435E+05 8.235803 6.903832 0.269469 2.154270 0.995898 26.785456 69.837778 0.718074 0.362274 -1.135621 0.001591 0.003424 0.013965 0.014467 -0.032514 -0.002368 0.015859 -0.099404 0.186883 -0.090573 0.021998 0.068575 9.024837 6.181242 -0.497906 0.602993 14.867112 -2.077828 6.026158 0.000008 124 O 4.946477 6.744639 4.465385 -0.523354 33.377433 0.51063873E+03 0.12089041E+05 8.144597 6.951293 0.648824 2.275751 0.996814 26.719042 69.146954 0.729087 0.354853 -1.145082 -0.009770 -0.008610 -0.001625 0.013124 0.001371 -0.003153 0.056713 0.064997 0.016310 -0.075218 0.029658 0.045559 8.879890 9.546613 2.656154 3.175517 7.860236 1.025235 9.232822 0.000004 125 O 3.470902 5.132193 4.536964 -0.585512 42.049378 0.69340926E+03 0.17867862E+05 9.787190 8.319944 -0.301198 1.940078 0.993085 29.443343 81.668567 0.634952 0.374354 -1.120578 -0.003345 0.030147 0.008721 0.031561 0.010728 -0.028100 -0.021345 -0.082137 -0.036119 -0.054005 -0.004114 0.058119 10.851275 7.689536 1.520866 0.507073 13.842325 -3.182362 11.021962 0.000004 126 O 0.631497 5.666472 11.532389 -0.508668 28.328880 0.41393429E+03 0.93909443E+04 7.467509 6.316705 0.140412 2.131328 0.997937 25.723488 67.307355 0.746874 0.361477 -1.128582 -0.040541 0.000431 -0.006165 0.041009 0.012140 -0.004735 -0.002361 0.088295 -0.168661 -0.056488 -0.017601 0.074089 8.098359 12.009043 1.492164 -1.835905 5.065155 -0.365886 7.220878 0.000005 127 O -1.113283 5.719703 10.140462 -0.517524 36.717781 0.54259794E+03 0.13093870E+05 8.826619 7.308514 0.122472 2.109419 0.993854 27.049777 71.596585 0.687551 0.369157 -1.129341 -0.001198 0.009998 0.002149 0.010296 -0.024070 0.018665 0.020874 -0.112500 0.032971 -0.072863 0.011206 0.061657 9.797528 6.894845 -0.416365 1.827798 6.635324 -3.109964 15.862415 0.000007 128 O 5.104689 3.083816 6.915749 -0.557417 38.836847 0.60379120E+03 0.14932317E+05 9.118273 7.640084 0.207106 2.125439 0.994897 27.664709 73.598944 0.683164 0.362527 -1.136958 -0.017731 -0.001332 -0.011396 0.021119 0.030930 -0.033998 0.032379 -0.029947 -0.054558 -0.068234 0.022229 0.046005 10.226024 7.060211 2.865113 0.238739 15.902309 0.795772 7.715554 0.000005 129 O 3.450885 2.031492 5.831027 -0.564741 34.380915 0.53699562E+03 0.12907957E+05 8.349050 7.173184 0.532074 2.223934 0.997288 27.592313 72.574307 0.709145 0.359323 -1.138500 -0.001307 0.017703 0.027669 0.032874 -0.015642 0.009242 0.009388 0.098304 0.166901 -0.080243 0.022059 0.058184 9.066552 9.013429 -0.512591 4.047236 6.839132 -1.398672 11.347095 0.000008 130 O -0.075460 7.073386 1.502465 -0.228383 31.661508 0.37364058E+03 0.81921075E+04 8.069974 5.975097 0.378187 2.253556 0.998209 22.817464 57.074321 0.779646 0.358317 -1.140784 0.058074 0.044642 -0.109280 0.131559 -0.027558 0.082714 -0.036198 0.183975 -0.026630 -0.101821 -0.047357 0.149178 9.781332 16.153937 -1.366431 4.592807 5.059150 -1.207710 8.130909 0.000006 131 O -4.045847 -0.539277 8.865292 -0.222806 30.093121 0.35047917E+03 0.75483133E+04 7.729567 5.740422 0.439368 2.275781 0.998559 22.512565 55.473911 0.806607 0.352579 -1.147525 -0.046569 -0.097073 -0.078590 0.133297 -0.094732 0.042849 0.003169 0.104343 -0.258380 -0.105759 -0.050642 0.156402 9.203824 13.777244 -4.551265 1.038034 8.761666 0.581655 5.072563 0.000005 132 O -2.282126 9.805476 8.067357 -0.497824 23.899644 0.35276974E+03 0.76902279E+04 6.610326 5.796225 0.232854 2.164048 0.998073 25.037557 64.232931 0.786734 0.357133 -1.131920 0.038047 0.006721 0.002657 0.038728 0.014973 0.010946 0.007930 0.139295 -0.066177 -0.061389 -0.022184 0.083573 6.969942 10.171767 2.033801 0.504699 6.484238 -0.110770 4.253820 0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000684 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= 3681 The rms potential error without charges in kcal/mol is= 4.52323 The rms potential error with partial charges in kcal/mol is= 0.57588 The RRMSE value at monopole order= 0.12732 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59319 The RRMSE value at monopole order with cloud penetration is= 0.13114 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51833 The RRMSE value at dipole order= 0.11459 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49358 The RRMSE value at dipole order with cloud penetration= 0.10912 ****************************************************** 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.