180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.598400 0.000000 0.000000 }, { -2.035742 14.030785 0.000000 }, { -2.035742 -2.457485 13.813895 }] Cd 3.891095 3.293804 5.544069 0.841717 Cd -1.663379 6.691841 9.599966 0.841717 Cd 4.635821 8.279496 8.269826 0.841717 Cd 10.190295 4.881459 4.213929 0.841717 H 6.266601 0.643679 8.669601 0.125431 H 7.096743 -1.024873 10.359040 0.114109 H 8.847351 -1.859152 11.570518 0.083756 H -1.635164 -0.987244 11.338445 0.091067 H -1.227844 0.685381 9.854833 0.113413 H 10.558898 2.205889 8.059026 0.122819 H 3.185683 0.369360 6.473191 0.107807 H 1.485131 -1.104020 6.978780 0.134668 H -1.082286 1.540344 5.482735 0.134852 H 0.669120 2.979541 5.090420 0.106184 H 6.438224 1.774931 4.148313 0.100761 H 7.106029 0.602274 2.293107 0.131023 H 3.539378 1.337945 0.665830 0.128153 H 2.982185 2.507510 2.554189 0.097473 H 8.559515 3.150455 11.661690 0.125430 H 7.729373 1.194886 13.008545 0.114109 H 5.978765 -0.143989 13.617738 0.083757 H 3.862880 0.237211 12.799955 0.091066 H 3.455560 1.990849 11.413040 0.113411 H 4.267218 4.025212 10.230571 0.122819 H -0.957967 5.264866 12.316469 0.107807 H 0.742585 4.509031 13.678519 0.134668 H 3.310002 6.445108 11.337064 0.134852 H 1.558596 7.083433 9.988827 0.106184 H 8.387892 7.799991 11.339826 0.100761 H 7.720087 9.421129 12.819295 0.131023 H -1.311662 11.152103 12.380013 0.128153 H -0.754469 9.497783 10.897782 0.097473 H 2.260315 10.929621 5.144294 0.125430 H 1.430173 12.598173 3.454855 0.114110 H -0.320435 13.432452 2.243377 0.083758 H 10.162080 12.560544 2.475450 0.091066 H 9.754760 10.887919 3.959062 0.113413 H -2.031982 9.367411 5.754869 0.122819 H 5.341233 11.203940 7.340704 0.107807 H 7.041785 12.677320 6.835115 0.134668 H 9.609202 10.032956 8.331160 0.134851 H 7.857796 8.593759 8.723475 0.106184 H 2.088692 9.798369 9.665582 0.100760 H 1.420887 10.971026 11.520788 0.131021 H 4.987538 10.235355 13.148065 0.128151 H 5.544731 9.065790 11.259706 0.097473 H -0.032599 8.422845 2.152205 0.125430 H 0.797543 10.378414 0.805350 0.114109 H 2.548151 11.717289 0.196157 0.083758 H 4.664036 11.336089 1.013940 0.091065 H 5.071356 9.582451 2.400855 0.113411 H 4.259698 7.548088 3.583324 0.122819 H 9.484883 6.308434 1.497426 0.107807 H 7.784331 7.064269 0.135376 0.134668 H 5.216914 5.128192 2.476831 0.134851 H 6.968320 4.489867 3.825068 0.106184 H 0.139024 3.773309 2.474069 0.100760 H 0.806829 2.152171 0.994600 0.131021 H 9.838578 0.421197 1.433882 0.128151 H 9.281385 2.075517 2.916113 0.097473 C 6.173105 2.363977 6.793397 0.577216 C 7.369973 1.841183 7.551366 -0.018265 C 7.140538 0.921946 8.518753 -0.172234 C 8.177931 0.366406 9.315676 0.083868 C 7.951874 -0.677559 10.244385 -0.143452 C 8.993377 -1.165519 10.968233 -0.104642 C 10.267390 -0.647235 10.823187 -0.103756 C 10.508603 0.348594 9.941860 -0.149494 C 9.472025 0.885001 9.156264 0.084317 C 9.700763 1.861362 8.159591 -0.180113 C 8.715664 2.318566 7.346782 -0.017022 C 9.123766 3.147363 6.158234 0.580304 C 2.308174 0.621345 6.294992 0.095393 C 1.297768 -0.282177 6.586465 -0.197072 C 0.015212 0.078742 6.277034 0.207637 C -0.215846 1.287931 5.710664 -0.193777 C 0.841696 2.149597 5.473065 0.106312 C 5.846024 1.685171 3.438278 0.121088 C 6.256259 0.976856 2.324879 -0.205000 C 5.397826 0.835140 1.275161 0.206975 C 4.149101 1.415639 1.364813 -0.202545 C 3.821685 2.110621 2.505841 0.097517 C 8.653011 5.298965 10.296601 0.577216 C 7.456143 4.461147 10.678555 -0.018266 C 7.685578 3.347710 11.414145 -0.172235 C 6.648185 2.465803 11.821517 0.083868 C 6.874242 1.368601 12.686681 -0.143453 C 5.832739 0.570476 13.040317 -0.104642 C 4.558726 0.804057 12.555449 -0.103756 C 4.317513 1.846179 11.729378 -0.149494 C 5.354091 2.713582 11.338859 0.084317 C 5.125353 3.865857 10.552158 -0.180113 C 6.110452 4.746181 10.244385 -0.017022 C 5.702350 6.061520 9.636573 0.580303 C -0.080458 5.484445 12.099591 0.095393 C 0.929948 5.039226 12.938094 -0.197072 C 2.212504 5.407089 12.636951 0.207637 C 2.443562 6.176493 11.545653 -0.193777 C 1.386020 6.561339 10.738922 0.106312 C 8.980092 8.483328 11.552560 0.121088 C 8.569857 9.455456 12.444938 -0.205000 C -3.170110 10.464125 12.768321 0.206975 C -1.921385 10.477533 12.181093 -0.202545 C -1.593969 9.475869 11.297003 0.097517 C 2.353811 9.209323 7.020498 0.577216 C 1.156943 9.732117 6.262529 -0.018265 C 1.386378 10.651354 5.295142 -0.172234 C 0.348985 11.206894 4.498219 0.083868 C 0.575042 12.250859 3.569510 -0.143453 C -0.466461 12.738819 2.845662 -0.104641 C -1.740474 12.220535 2.990708 -0.103754 C -1.981687 11.224706 3.872035 -0.149493 C -0.945109 10.688299 4.657631 0.084317 C -1.173847 9.711938 5.654304 -0.180115 C -0.188748 9.254734 6.467113 -0.017022 C -0.596850 8.425937 7.655661 0.580303 C 6.218742 10.951955 7.518903 0.095393 C 7.229148 11.855477 7.227430 -0.197069 C 8.511704 11.494558 7.536861 0.207629 C 8.742762 10.285369 8.103231 -0.193778 C 7.685220 9.423703 8.340830 0.106313 C 2.680892 9.888129 10.375617 0.121088 C 2.270657 10.596444 11.489016 -0.204997 C 3.129090 10.738160 12.538734 0.206969 C 4.377815 10.157661 12.449082 -0.202547 C 4.705231 9.462679 11.308054 0.097518 C -0.126095 6.274335 3.517294 0.577216 C 1.070773 7.112153 3.135340 -0.018265 C 0.841338 8.225590 2.399750 -0.172234 C 1.878731 9.107497 1.992378 0.083868 C 1.652674 10.204699 1.127214 -0.143453 C 2.694177 11.002824 0.773578 -0.104640 C 3.968190 10.769243 1.258446 -0.103754 C 4.209403 9.727121 2.084517 -0.149493 C 3.172825 8.859718 2.475036 0.084316 C 3.401563 7.707443 3.261737 -0.180115 C 2.416464 6.827119 3.569510 -0.017022 C 2.824566 5.511780 4.177322 0.580303 C 8.607374 6.088855 1.714304 0.095393 C 7.596968 6.534074 0.875801 -0.197069 C 6.314412 6.166211 1.176944 0.207629 C 6.083354 5.396807 2.268242 -0.193778 C 7.140896 5.011961 3.074973 0.106313 C -0.453176 3.089972 2.261335 0.121088 C -0.042941 2.117844 1.368957 -0.204997 C 11.697026 1.109175 1.045574 0.206969 C 10.448301 1.095767 1.632802 -0.202547 C 10.120885 2.097431 2.516892 0.097518 N 2.099088 1.826531 5.772412 -0.218073 N 4.638550 2.246026 3.538982 -0.207229 N 5.697185 0.130589 0.064096 -0.111016 N 11.465400 -0.775331 6.515324 -0.106689 N 0.128628 6.210035 11.004563 -0.218073 N -2.410834 8.482415 10.982737 -0.207229 N -3.469469 11.533067 13.674098 -0.111016 N 3.360716 5.022892 13.436085 -0.106690 N 6.427828 9.746769 8.041483 -0.218073 N 3.888366 9.327274 10.274913 -0.207229 N 2.829731 11.442711 13.749799 -0.110941 N -2.938484 12.348631 7.298571 -0.106585 N 8.398288 5.363265 2.809332 -0.218073 N 10.937750 3.090885 2.831158 -0.207229 N 11.996385 0.040233 0.139797 -0.110942 N 5.166200 6.550408 0.377810 -0.106585 O 5.246657 1.544030 6.569336 -0.602293 O 6.074257 3.556190 6.443906 -0.526631 O 8.545081 3.015674 5.065555 -0.589554 O 10.123128 3.924573 6.296788 -0.545082 O 9.579459 5.375950 11.143117 -0.602293 O 8.751859 5.851870 9.184030 -0.526631 O 6.281035 7.114243 9.957608 -0.589554 O 4.702988 6.061236 8.847109 -0.545082 O 3.280259 10.029270 7.244559 -0.602293 O 2.452659 8.017110 7.369989 -0.526631 O -0.018165 8.557626 8.748340 -0.589554 O -1.596212 7.648727 7.517107 -0.545082 O -1.052543 6.197350 2.670778 -0.602293 O -0.224943 5.721430 4.629865 -0.526631 O 2.245881 4.459057 3.856287 -0.589554 O 3.823928 5.512064 4.966786 -0.545082 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 3.891095 3.293804 5.544069 0.841717 151.955716 0.40722482E+04 0.15242254E+06 21.520754 19.651551 1.237780 2.075544 0.998240 79.334406 211.515732 0.460151 0.355624 -1.216450 0.026894 0.102981 0.089659 0.139166 -0.070885 -0.015032 0.025729 0.005963 0.159523 -0.097994 0.020013 0.077981 23.521523 25.087819 -2.100191 2.968509 23.984734 -2.657310 21.492017 0.000035 2 Cd -1.663379 6.691841 9.599966 0.841717 151.955737 0.40722485E+04 0.15242255E+06 21.520756 19.651552 1.237780 2.075544 0.998240 79.334407 211.515741 0.460151 0.355624 -1.216450 -0.026894 -0.070236 -0.117093 0.139166 -0.002384 -0.072422 0.038419 -0.065368 -0.054470 -0.097994 0.020013 0.077981 23.521527 25.087821 3.290467 -1.547794 22.484956 -2.924124 22.991804 0.000035 3 Cd 4.635821 8.279496 8.269826 0.841717 151.955704 0.40722484E+04 0.15242255E+06 21.520753 19.651552 1.237779 2.075544 0.998240 79.334404 211.515731 0.460151 0.355624 -1.216450 -0.026894 -0.102981 -0.089659 0.139166 -0.070885 -0.015032 0.025729 0.005963 0.159523 -0.097994 0.020013 0.077981 23.521520 25.087814 -2.100195 2.968511 23.984729 -2.657311 21.492016 0.000035 4 Cd 10.190295 4.881459 4.213929 0.841717 151.955725 0.40722488E+04 0.15242256E+06 21.520754 19.651552 1.237780 2.075544 0.998240 79.334409 211.515745 0.460151 0.355624 -1.216450 0.026894 0.070236 0.117093 0.139166 -0.002384 -0.072422 0.038419 -0.065368 -0.054470 -0.097994 0.020013 0.077981 23.521523 25.087815 3.290469 -1.547797 22.484955 -2.924125 22.991799 0.000035 5 H 6.266601 0.643679 8.669601 0.125431 1.086163 0.84418705E+01 0.84109717E+02 1.758322 1.712140 -1.083818 2.374147 0.997188 3.504580 9.927269 0.472093 1.302180 -0.704908 -0.034672 -0.010298 0.005845 0.036638 0.004413 -0.004257 -0.008914 0.006970 -0.024275 -0.013756 0.000846 0.012910 1.751396 2.124381 0.134924 -0.058340 1.531651 -0.106225 1.598156 0.000010 6 H 7.096743 -1.024873 10.359040 0.114109 0.985284 0.73675546E+01 0.71037180E+02 1.650944 1.601871 -0.829627 2.487187 0.999109 3.448208 9.647349 0.486386 1.306060 -0.703519 -0.034144 -0.012533 0.004296 0.036624 0.004607 0.005215 -0.011203 0.013281 -0.018953 -0.017938 0.006393 0.011545 1.652489 1.967931 0.272259 -0.154815 1.562616 -0.100757 1.426921 0.000000 7 H 8.847351 -1.859152 11.570518 0.083756 1.090090 0.79961972E+01 0.79560037E+02 1.820331 1.703970 -1.255986 2.256297 0.994787 4.021502 11.846031 0.452088 1.361670 -0.688636 -0.006751 -0.023583 0.018384 0.030654 0.003683 -0.000344 -0.007691 0.011879 -0.033241 -0.015179 0.002355 0.012823 1.882931 1.537512 0.065918 -0.024104 2.088250 -0.619434 2.023033 0.000004 8 H -1.635164 -0.987244 11.338445 0.091067 1.202486 0.87295898E+01 0.87501169E+02 1.853356 1.714353 -1.046094 2.364694 0.996717 3.690471 10.404702 0.484003 1.262519 -0.712061 0.028015 -0.010756 0.017272 0.034625 0.006674 0.003882 -0.011250 0.021646 -0.029809 -0.020781 0.003077 0.017703 1.927337 2.048167 -0.389491 0.533527 1.728663 -0.423011 2.005182 0.000010 9 H -1.227844 0.685381 9.854833 0.113413 1.058258 0.78428156E+01 0.75421142E+02 1.618966 1.566062 -0.789260 2.503376 0.999591 3.217264 8.469011 0.543135 1.172674 -0.736039 0.033358 0.012948 -0.002512 0.035870 0.004610 0.004895 -0.013803 0.014746 -0.018212 -0.020498 0.008626 0.011871 1.610726 1.999217 0.228974 -0.047312 1.434666 -0.067196 1.398296 0.000025 10 H 10.558898 2.205889 8.059026 0.122819 1.140221 0.88126727E+01 0.88759222E+02 1.815154 1.747652 -1.128400 2.349369 0.996348 3.573381 10.179442 0.467915 1.299671 -0.705198 0.032422 0.018166 -0.000130 0.037165 0.005207 0.006284 -0.002590 0.020064 -0.011163 -0.011784 -0.003063 0.014847 1.825351 2.181078 0.229225 -0.148637 1.655799 -0.125505 1.639177 0.000010 11 H 3.185683 0.369360 6.473191 0.107807 1.101560 0.77713713E+01 0.75647518E+02 1.753527 1.621841 -1.004507 2.407669 0.997873 3.466494 9.623955 0.495746 1.269259 -0.711276 0.045717 -0.018450 0.009467 0.050201 -0.009313 0.001692 -0.010985 -0.001711 -0.026629 -0.015415 -0.001877 0.017292 1.808966 2.539594 -0.063103 0.204062 1.487411 -0.031696 1.399891 0.000009 12 H 1.485131 -1.104020 6.978780 0.134668 1.221591 0.94679660E+01 0.97044611E+02 1.885930 1.800280 -1.413759 2.219345 0.992783 3.685166 10.576050 0.465518 1.283674 -0.707675 0.016761 -0.031069 0.014168 0.038039 -0.012694 0.017256 -0.005957 -0.001029 -0.021138 -0.020414 -0.004602 0.025016 1.895849 1.672822 -0.109189 0.015460 2.370282 -0.341239 1.644441 0.000004 13 H -1.082286 1.540344 5.482735 0.134852 1.002277 0.73507140E+01 0.71901641E+02 1.759815 1.667393 -1.353576 2.255052 0.992716 3.737015 11.058083 0.441488 1.418332 -0.678933 -0.033117 0.011508 -0.006846 0.035722 -0.003617 0.005628 -0.004089 0.015662 -0.022613 -0.010643 -0.003649 0.014292 1.788927 2.252850 -0.305567 0.128529 1.580719 -0.136372 1.533213 0.000000 14 H 0.669120 2.979541 5.090420 0.106184 1.075858 0.74550071E+01 0.72801569E+02 1.810949 1.650929 -1.234443 2.298116 0.994906 3.717369 10.806750 0.457482 1.371007 -0.688268 -0.011363 0.044824 -0.015917 0.048904 -0.003800 0.003671 -0.005563 -0.004762 -0.022295 -0.009900 -0.000745 0.010646 1.898954 1.551352 -0.080828 0.049271 2.481893 -0.528030 1.663617 0.000003 15 H 6.438224 1.774931 4.148313 0.100761 1.173444 0.82234217E+01 0.81816872E+02 1.871702 1.698046 -1.271104 2.272112 0.994764 3.760262 10.823942 0.468207 1.314855 -0.699603 0.031159 0.001646 0.034481 0.046503 -0.011345 0.004469 0.004053 0.006978 0.003294 -0.014649 0.003170 0.011478 1.967831 1.980309 0.129100 0.593740 1.480633 0.201759 2.442549 0.000005 16 H 7.106029 0.602274 2.293107 0.131023 1.118998 0.82774458E+01 0.81846339E+02 1.770195 1.675413 -1.141768 2.342504 0.997057 3.479239 9.732117 0.487107 1.271683 -0.711008 0.032006 -0.012258 0.009261 0.035503 -0.005143 0.015692 -0.004202 0.018980 -0.024998 -0.016677 -0.006624 0.023302 1.801616 2.264477 -0.252605 -0.081970 1.573607 0.096113 1.566765 0.000013 17 H 3.539378 1.337945 0.665830 0.128153 1.220553 0.90871821E+01 0.92061915E+02 1.876881 1.756088 -1.353636 2.244268 0.993317 3.632258 10.316398 0.475073 1.272608 -0.710201 -0.020911 0.001151 -0.023346 0.031363 -0.009324 0.006630 -0.000850 -0.000751 0.021005 -0.013740 0.001681 0.012059 1.916017 2.130900 0.099076 0.439526 1.574137 0.145247 2.043013 0.000016 18 H 2.982185 2.507510 2.554189 0.097473 1.088440 0.75998757E+01 0.74356505E+02 1.807475 1.653661 -1.062030 2.372196 0.996743 3.685762 10.623041 0.463955 1.349328 -0.693040 -0.041489 0.020133 -0.000487 0.046118 -0.008781 0.005868 0.000195 0.024728 0.004252 -0.016108 -0.000393 0.016501 1.892079 2.456571 -0.453845 -0.141610 1.733650 0.139923 1.486016 0.000005 19 H 8.559515 3.150455 11.661690 0.125430 1.086163 0.84418694E+01 0.84109698E+02 1.758322 1.712140 -1.083818 2.374147 0.997188 3.504580 9.927267 0.472093 1.302180 -0.704909 0.034672 -0.007559 0.009115 0.036638 -0.004964 0.003599 -0.009859 0.012283 -0.008337 -0.013756 0.000846 0.012910 1.751396 2.124380 -0.081070 0.122620 1.632751 -0.088240 1.497056 0.000010 20 H 7.729373 1.194886 13.008545 0.114109 0.985283 0.73675478E+01 0.71037101E+02 1.650944 1.601871 -0.829627 2.487187 0.999109 3.448206 9.647344 0.486385 1.306060 -0.703519 0.034144 -0.006425 0.011587 0.036624 0.004327 0.005449 -0.011005 0.012166 -0.022298 -0.017938 0.006393 0.011545 1.652489 1.967930 -0.200108 0.240934 1.465834 -0.117974 1.523704 0.000000 21 H 5.978765 -0.143989 13.617738 0.083757 1.090090 0.79962006E+01 0.79560077E+02 1.820331 1.703970 -1.255986 2.256297 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0.122819 1.140221 0.88126687E+01 0.88759173E+02 1.815153 1.747652 -1.128399 2.349369 0.996348 3.573380 10.179439 0.467915 1.299671 -0.705198 -0.032422 0.003309 -0.017862 0.037165 0.005275 0.006227 -0.001664 0.014857 -0.026785 -0.011784 -0.003063 0.014847 1.825351 2.181078 -0.186489 0.199648 1.682972 -0.120672 1.612004 0.000010 25 H -0.957967 5.264866 12.316469 0.107807 1.101560 0.77713698E+01 0.75647500E+02 1.753527 1.621841 -1.004507 2.407669 0.997873 3.466494 9.623955 0.495746 1.269259 -0.711276 -0.045717 -0.012552 0.016506 0.050201 0.003297 -0.008873 -0.012754 0.008235 0.003212 -0.015415 -0.001877 0.017292 1.808965 2.539594 0.211959 -0.026385 1.413507 -0.044844 1.473795 0.000009 26 H 0.742585 4.509031 13.678519 0.134668 1.221591 0.94679667E+01 0.97044625E+02 1.885930 1.800280 -1.413759 2.219344 0.992783 3.685167 10.576055 0.465518 1.283674 -0.707675 -0.016761 -0.019390 0.028108 0.038039 0.019212 -0.009475 -0.007502 0.007660 0.004930 -0.020414 -0.004602 0.025016 1.895849 1.672822 0.034345 -0.104793 1.784396 -0.445468 2.230328 0.000004 27 H 3.310002 6.445108 11.337064 0.134852 1.002277 0.73507148E+01 0.71901655E+02 1.759816 1.667394 -1.353576 2.255052 0.992716 3.737016 11.058088 0.441488 1.418332 -0.678933 0.033117 0.008756 -0.010131 0.035722 0.006175 -0.002575 -0.004438 0.017620 -0.016738 -0.010643 -0.003649 0.014292 1.788928 2.252851 0.180062 -0.278332 1.581703 -0.136196 1.532230 -0.000000 28 H 1.558596 7.083433 9.988827 0.106184 1.075859 0.74550131E+01 0.72801640E+02 1.810949 1.650929 -1.234443 2.298116 0.994906 3.717370 10.806753 0.457482 1.371007 -0.688268 0.011363 0.023522 -0.041343 0.048904 0.004280 -0.003098 -0.007554 0.006433 0.011290 -0.009900 -0.000745 0.010646 1.898955 1.551353 0.062667 -0.070949 1.870828 -0.636738 2.274683 0.000003 29 H 8.387892 7.799991 11.339826 0.100761 1.173443 0.82234102E+01 0.81816737E+02 1.871701 1.698046 -1.271104 2.272112 0.994764 3.760261 10.823941 0.468207 1.314856 -0.699603 -0.031159 -0.033660 -0.007660 0.046503 0.006387 -0.010387 0.004690 0.003397 -0.007447 -0.014649 0.003170 0.011478 1.967830 1.980309 0.561950 0.231097 2.343455 0.355254 1.579725 0.000005 30 H 7.720087 9.421129 12.819295 0.131023 1.118999 0.82774511E+01 0.81846403E+02 1.770195 1.675414 -1.141769 2.342504 0.997057 3.479240 9.732120 0.487107 1.271682 -0.711008 -0.032006 -0.011265 0.010446 0.035503 0.016351 -0.002315 -0.004463 0.020448 -0.020596 -0.016677 -0.006625 0.023302 1.801616 2.264477 -0.036459 -0.263058 1.533827 0.089036 1.606545 0.000013 31 H -1.311662 11.152103 12.380013 0.128153 1.220552 0.90871785E+01 0.92061873E+02 1.876881 1.756088 -1.353636 2.244268 0.993317 3.632257 10.316396 0.475073 1.272608 -0.710201 0.020911 0.023187 0.002956 0.031363 0.008160 -0.008018 0.000948 -0.010861 -0.009324 -0.013740 0.001681 0.012059 1.916017 2.130900 0.415378 0.174528 1.978536 0.217189 1.638614 0.000017 32 H -0.754469 9.497783 10.897782 0.097473 1.088439 0.75998723E+01 0.74356463E+02 1.807474 1.653660 -1.062029 2.372196 0.996743 3.685762 10.623040 0.463955 1.349328 -0.693040 0.041489 0.004006 -0.019736 0.046118 0.007316 -0.007617 0.002682 0.010750 -0.037682 -0.016108 -0.000393 0.016501 1.892079 2.456571 -0.059930 -0.471632 1.445356 0.088635 1.774309 0.000005 33 H 2.260315 10.929621 5.144294 0.125430 1.086165 0.84418857E+01 0.84109900E+02 1.758323 1.712141 -1.083819 2.374146 0.997188 3.504583 9.927277 0.472093 1.302179 -0.704909 0.034672 0.010298 -0.005845 0.036638 0.004413 -0.004257 -0.008914 0.006970 -0.024275 -0.013756 0.000846 0.012910 1.751397 2.124383 0.134924 -0.058340 1.531652 -0.106226 1.598157 0.000009 34 H 1.430173 12.598173 3.454855 0.114110 0.985284 0.73675539E+01 0.71037172E+02 1.650944 1.601871 -0.829628 2.487186 0.999109 3.448208 9.647349 0.486386 1.306059 -0.703519 0.034144 0.012533 -0.004296 0.036624 0.004607 0.005215 -0.011203 0.013281 -0.018953 -0.017938 0.006393 0.011545 1.652489 1.967931 0.272259 -0.154815 1.562615 -0.100757 1.426921 0.000000 35 H -0.320435 13.432452 2.243377 0.083758 1.090079 0.79961014E+01 0.79558843E+02 1.820320 1.703961 -1.255971 2.256305 0.994787 4.021477 11.845938 0.452089 1.361671 -0.688636 0.006750 0.023583 -0.018384 0.030655 0.003683 -0.000344 -0.007691 0.011878 -0.033239 -0.015179 0.002356 0.012823 1.882919 1.537503 0.065918 -0.024104 2.088235 -0.619428 2.023020 0.000004 36 H 10.162080 12.560544 2.475450 0.091066 1.202496 0.87296757E+01 0.87502202E+02 1.853362 1.714358 -1.046106 2.364687 0.996717 3.690481 10.404724 0.484004 1.262514 -0.712062 -0.028015 0.010756 -0.017272 0.034625 0.006674 0.003882 -0.011250 0.021646 -0.029810 -0.020781 0.003077 0.017704 1.927344 2.048175 -0.389494 0.533531 1.728668 -0.423014 2.005190 0.000010 37 H 9.754760 10.887919 3.959062 0.113413 1.058253 0.78427667E+01 0.75420534E+02 1.618960 1.566056 -0.789256 2.503377 0.999591 3.217254 8.468970 0.543137 1.172672 -0.736040 -0.033358 -0.012947 0.002512 0.035870 0.004609 0.004895 -0.013803 0.014746 -0.018213 -0.020497 0.008626 0.011871 1.610719 1.999208 0.228972 -0.047311 1.434660 -0.067195 1.398291 0.000025 38 H -2.031982 9.367411 5.754869 0.122819 1.140223 0.88126965E+01 0.88759546E+02 1.815158 1.747656 -1.128403 2.349368 0.996348 3.573387 10.179473 0.467913 1.299674 -0.705197 -0.032422 -0.018166 0.000130 0.037165 0.005207 0.006284 -0.002590 0.020064 -0.011163 -0.011784 -0.003063 0.014847 1.825356 2.181083 0.229226 -0.148638 1.655803 -0.125506 1.639181 0.000010 39 H 5.341233 11.203940 7.340704 0.107807 1.101563 0.77714005E+01 0.75647868E+02 1.753530 1.621843 -1.004510 2.407668 0.997873 3.466499 9.623971 0.495746 1.269258 -0.711276 -0.045717 0.018450 -0.009467 0.050200 -0.009313 0.001692 -0.010985 -0.001711 -0.026629 -0.015415 -0.001877 0.017292 1.808969 2.539599 -0.063103 0.204063 1.487414 -0.031696 1.399893 0.000009 40 H 7.041785 12.677320 6.835115 0.134668 1.221564 0.94676868E+01 0.97040992E+02 1.885901 1.800252 -1.413735 2.219358 0.992784 3.685119 10.575859 0.465523 1.283672 -0.707676 -0.016760 0.031070 -0.014168 0.038039 -0.012693 0.017254 -0.005957 -0.001030 -0.021137 -0.020413 -0.004602 0.025015 1.895820 1.672798 -0.109184 0.015458 2.370243 -0.341233 1.644418 0.000004 41 H 9.609202 10.032956 8.331160 0.134851 1.002293 0.73508648E+01 0.71903499E+02 1.759835 1.667411 -1.353595 2.255042 0.992716 3.737045 11.058208 0.441485 1.418333 -0.678933 0.033117 -0.011508 0.006846 0.035722 -0.003618 0.005629 -0.004089 0.015663 -0.022611 -0.010643 -0.003650 0.014292 1.788948 2.252880 -0.305574 0.128531 1.580736 -0.136374 1.533229 0.000000 42 H 7.857796 8.593759 8.723475 0.106184 1.075857 0.74550036E+01 0.72801528E+02 1.810949 1.650929 -1.234443 2.298116 0.994906 3.717368 10.806748 0.457481 1.371008 -0.688268 0.011363 -0.044824 0.015917 0.048904 -0.003800 0.003671 -0.005563 -0.004762 -0.022295 -0.009900 -0.000745 0.010646 1.898953 1.551352 -0.080828 0.049272 2.481892 -0.528029 1.663616 0.000003 43 H 2.088692 9.798369 9.665582 0.100760 1.173446 0.82234373E+01 0.81817073E+02 1.871704 1.698049 -1.271106 2.272111 0.994764 3.760266 10.823960 0.468206 1.314856 -0.699603 -0.031159 -0.001646 -0.034481 0.046503 -0.011345 0.004470 0.004053 0.006978 0.003294 -0.014649 0.003170 0.011478 1.967834 1.980313 0.129100 0.593741 1.480635 0.201760 2.442554 0.000005 44 H 1.420887 10.971026 11.520788 0.131021 1.118992 0.82773777E+01 0.81845504E+02 1.770190 1.675408 -1.141753 2.342512 0.997057 3.479227 9.732077 0.487107 1.271685 -0.711008 -0.032007 0.012258 -0.009260 0.035503 -0.005144 0.015692 -0.004202 0.018980 -0.024998 -0.016677 -0.006625 0.023301 1.801612 2.264471 -0.252606 -0.081971 1.573603 0.096114 1.566762 0.000013 45 H 4.987538 10.235355 13.148065 0.128151 1.220581 0.90874420E+01 0.92065234E+02 1.876910 1.756114 -1.353669 2.244251 0.993317 3.632305 10.316580 0.475070 1.272609 -0.710200 0.020911 -0.001151 0.023346 0.031363 -0.009324 0.006630 -0.000851 -0.000752 0.021006 -0.013740 0.001681 0.012059 1.916048 2.130937 0.099079 0.439537 1.574160 0.145251 2.043047 0.000016 46 H 5.544731 9.065790 11.259706 0.097473 1.088438 0.75998606E+01 0.74356316E+02 1.807472 1.653658 -1.062028 2.372196 0.996743 3.685760 10.623030 0.463956 1.349327 -0.693040 0.041489 -0.020133 0.000487 0.046118 -0.008780 0.005868 0.000195 0.024728 0.004252 -0.016108 -0.000393 0.016501 1.892076 2.456566 -0.453844 -0.141610 1.733647 0.139922 1.486014 0.000005 47 H -0.032599 8.422845 2.152205 0.125430 1.086164 0.84418761E+01 0.84109783E+02 1.758323 1.712140 -1.083818 2.374147 0.997188 3.504581 9.927271 0.472093 1.302180 -0.704908 -0.034672 0.007559 -0.009115 0.036638 -0.004964 0.003599 -0.009859 0.012283 -0.008337 -0.013756 0.000846 0.012910 1.751396 2.124381 -0.081070 0.122621 1.632752 -0.088240 1.497057 0.000010 48 H 0.797543 10.378414 0.805350 0.114109 0.985285 0.73675635E+01 0.71037284E+02 1.650945 1.601872 -0.829628 2.487186 0.999109 3.448210 9.647355 0.486386 1.306059 -0.703519 -0.034144 0.006425 -0.011587 0.036624 0.004327 0.005450 -0.011005 0.012166 -0.022298 -0.017938 0.006393 0.011545 1.652490 1.967932 -0.200109 0.240935 1.465835 -0.117975 1.523705 0.000000 49 H 2.548151 11.717289 0.196157 0.083758 1.090080 0.79961125E+01 0.79558974E+02 1.820321 1.703961 -1.255971 2.256305 0.994787 4.021478 11.845939 0.452089 1.361670 -0.688636 -0.006750 0.022231 -0.019999 0.030655 -0.000983 0.003566 -0.009061 0.019578 -0.010139 -0.015179 0.002356 0.012823 1.882920 1.537503 -0.035277 0.060677 2.238653 -0.592669 1.872604 0.000004 50 H 4.664036 11.336089 1.013940 0.091065 1.202498 0.87296875E+01 0.87502349E+02 1.853364 1.714359 -1.046107 2.364687 0.996717 3.690483 10.404731 0.484004 1.262514 -0.712062 0.028015 0.018889 -0.007564 0.034625 0.002653 0.007251 -0.011264 0.021723 -0.029579 -0.020781 0.003077 0.017704 1.927346 2.048176 0.593504 -0.290025 2.142600 -0.349377 1.591262 0.000010 51 H 5.071356 9.582451 2.400855 0.113411 1.058256 0.78427928E+01 0.75420846E+02 1.618963 1.566059 -0.789258 2.503376 0.999591 3.217259 8.468986 0.543136 1.172672 -0.736040 0.033358 -0.004741 0.012307 0.035870 0.004012 0.005395 -0.013255 0.011666 -0.027454 -0.020497 0.008626 0.011871 1.610722 1.999212 -0.086685 0.217147 1.422583 -0.069344 1.410372 0.000025 52 H 4.259698 7.548088 3.583324 0.122819 1.140223 0.88126965E+01 0.88759548E+02 1.815158 1.747656 -1.128403 2.349367 0.996348 3.573387 10.179474 0.467913 1.299674 -0.705197 0.032422 -0.003309 0.017863 0.037165 0.005275 0.006227 -0.001664 0.014857 -0.026785 -0.011784 -0.003063 0.014847 1.825356 2.181084 -0.186490 0.199649 1.682976 -0.120672 1.612009 0.000010 53 H 9.484883 6.308434 1.497426 0.107807 1.101563 0.77713957E+01 0.75647813E+02 1.753530 1.621843 -1.004510 2.407668 0.997873 3.466498 9.623969 0.495745 1.269258 -0.711276 0.045717 0.012552 -0.016506 0.050201 0.003297 -0.008873 -0.012754 0.008236 0.003212 -0.015415 -0.001877 0.017292 1.808968 2.539599 0.211960 -0.026386 1.413509 -0.044844 1.473797 0.000009 54 H 7.784331 7.064269 0.135376 0.134668 1.221563 0.94676778E+01 0.97040879E+02 1.885900 1.800251 -1.413734 2.219358 0.992784 3.685118 10.575856 0.465523 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27.082488 70.518683 0.723217 0.359167 -1.138789 -0.000219 0.007886 0.001994 0.008137 -0.032724 -0.020955 -0.021532 -0.056090 0.020496 -0.058724 0.014914 0.043810 8.215404 7.084145 -1.276351 1.249941 10.134530 -1.627365 7.427537 0.000021 175 O -0.018165 8.557626 8.748340 -0.589554 39.217843 0.59889414E+03 0.14781102E+05 9.216062 7.617266 0.413483 2.174134 0.994814 28.342433 75.325574 0.683077 0.363312 -1.136342 0.005644 -0.027059 -0.024815 0.037146 -0.051175 0.024866 0.032042 0.016445 0.084408 -0.080951 0.037256 0.043695 10.496975 8.787344 0.305151 2.453564 6.365986 -1.222618 16.337595 0.000009 176 O -1.596212 7.648727 7.517107 -0.545082 32.496054 0.52003539E+03 0.12379837E+05 8.001245 7.019758 0.659607 2.264768 0.997586 27.365566 71.243293 0.724071 0.355339 -1.143573 0.020598 -0.003039 0.008927 0.022654 0.028665 -0.023188 -0.014813 -0.003810 -0.173568 -0.064397 0.000851 0.063547 8.578981 8.830510 3.314825 -0.821943 9.115996 -0.901886 7.790436 0.000026 177 O -1.052543 6.197350 2.670778 -0.602293 35.510612 0.55093802E+03 0.13304880E+05 8.495842 7.198679 0.423615 2.164113 0.997442 28.397936 74.439694 0.719058 0.352723 -1.145796 0.015817 -0.000262 0.028754 0.032818 -0.005685 0.049870 0.036129 0.022119 -0.089520 -0.074193 0.015045 0.059148 9.370899 12.868028 2.757437 3.422737 7.424302 0.539767 7.820367 0.000017 178 O -0.224943 5.721430 4.629865 -0.526631 30.631168 0.49755406E+03 0.11732249E+05 7.730005 6.903237 0.650080 2.267821 0.997180 27.082487 70.518677 0.723217 0.359167 -1.138789 0.000219 -0.000581 -0.008113 0.008137 -0.014900 -0.035889 -0.023280 -0.046265 0.049971 -0.058725 0.014914 0.043810 8.215406 7.084147 1.454173 -1.037696 8.071838 -1.994319 9.490234 0.000020 179 O 2.245881 4.459057 3.856287 -0.589554 39.217841 0.59889409E+03 0.14781101E+05 9.216062 7.617266 0.413483 2.174134 0.994814 28.342433 75.325574 0.683077 0.363312 -1.136342 -0.005644 0.019692 0.030987 0.037146 0.033445 -0.046029 0.038772 -0.021384 -0.029079 -0.080951 0.037256 0.043695 10.496975 8.787343 2.362190 0.730174 16.453354 0.571919 6.250227 0.000009 180 O 3.823928 5.512064 4.966786 -0.545082 32.496060 0.52003556E+03 0.12379842E+05 8.001246 7.019759 0.659608 2.264769 0.997586 27.365566 71.243295 0.724071 0.355339 -1.143573 -0.020598 -0.009321 0.001429 0.022654 -0.027850 0.024161 -0.029198 0.077050 0.069010 -0.064397 0.000851 0.063546 8.578982 8.830510 -1.389827 3.119622 8.142147 -1.075133 8.764288 0.000026 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001064 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= 21646 The rms potential error without charges in kcal/mol is= 9.65709 The rms potential error with partial charges in kcal/mol is= 2.18679 The RRMSE value at monopole order= 0.22644 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.17638 The RRMSE value at monopole order with cloud penetration is= 0.22537 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73032 The RRMSE value at dipole order= 0.07562 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72015 The RRMSE value at dipole order with cloud penetration= 0.07457 ****************************************************** 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.