248 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.350400 0.000000 0.000000 }, { -7.340005 15.721345 0.000000 }, { 2.670404 9.347343 14.371239 }] Cd 1.986600 8.951947 0.746730 0.833718 Cd 3.412235 8.044202 11.436632 0.833724 Cd 9.268564 17.024486 2.934607 0.833724 Cd 10.694199 16.116741 13.624509 0.833718 Cd -0.930619 15.482181 2.381027 0.833723 Cd 7.835013 9.900765 5.885310 0.833708 Cd 4.845786 15.167923 8.485929 0.833708 Cd 13.611418 9.586507 11.990212 0.833723 H 1.410190 8.910210 4.127420 0.132904 H 4.630817 7.677037 2.328141 0.094688 H 2.264500 8.788261 6.709931 0.123638 H 4.674441 7.516693 6.978674 0.140093 H 0.414642 5.812204 0.577724 0.129399 H 5.755066 16.769323 12.584894 0.095780 H 2.944418 12.615323 13.713036 0.116378 H 4.885151 12.429110 11.821781 0.126867 H 5.017921 7.607318 4.640473 0.305489 H 5.361429 14.556334 11.853398 0.304900 H -1.238763 21.644587 11.620584 0.132905 H -5.568170 14.171128 0.227066 0.094687 H 0.966108 20.662683 12.880942 0.123668 H -1.795827 11.636558 1.227304 0.140095 H 11.349203 20.945110 11.758548 0.129396 H 18.009253 8.966604 12.673996 0.095780 H 8.933175 19.849723 12.750163 0.116377 H 7.565037 21.770402 14.098185 0.126866 H -3.630858 13.114329 1.021795 0.305486 H 8.810546 23.407825 13.376749 0.304897 H 13.919562 3.424101 2.750655 0.132906 H 18.248969 10.897560 14.144173 0.094687 H 11.714691 4.406005 1.490297 0.123668 H 14.476626 13.432130 13.143935 0.140095 H 1.331596 4.123578 2.612691 0.129396 H -5.328454 16.102084 1.697243 0.095780 H 3.747624 5.218965 1.621076 0.116377 H 5.115762 3.298286 0.273054 0.126866 H 16.311657 11.954359 13.349444 0.305486 H 3.870253 1.660863 0.994490 0.304897 H 11.270609 16.158478 10.243819 0.132905 H 8.049982 17.391651 12.043098 0.094688 H 10.416299 16.280427 7.661308 0.123638 H 8.006358 17.551995 7.392565 0.140093 H 12.266157 19.256484 13.793515 0.129399 H 6.925733 8.299365 1.786345 0.095780 H 9.736381 12.453365 0.658203 0.116378 H 7.795648 12.639578 2.549458 0.126867 H 7.662878 17.461370 9.730766 0.305489 H 7.319370 10.512354 2.517841 0.304900 H -1.136646 18.353635 4.245264 0.132903 H 8.683215 1.959175 1.325028 0.094684 H 6.675270 5.285955 4.631850 0.123671 H 8.846962 6.198860 3.236403 0.140095 H 1.249322 14.211678 4.828736 0.129398 H 0.920226 13.307616 1.036166 0.095782 H 3.495174 12.593847 5.428017 0.116380 H 4.484918 11.546033 3.125744 0.126868 H 8.910152 4.203184 1.968860 0.305483 H 2.758908 12.114761 1.921435 0.304894 H 10.894404 10.692996 4.552809 0.132905 H 8.494630 13.126937 6.409573 0.094687 H 12.716875 12.486705 3.617241 0.123635 H 12.387096 14.992397 4.670653 0.140094 H 9.513485 8.949567 8.823941 0.129403 H 5.834414 10.178569 8.310888 0.095781 H 9.483938 8.780574 11.650763 0.116376 H 7.164811 9.839651 12.587768 0.126866 H 10.271774 14.383867 5.535801 0.305483 H 6.208033 9.918579 10.630405 0.304896 H 1.786395 14.375692 9.818430 0.132906 H 4.186169 11.941751 7.961666 0.094687 H -0.036076 12.581983 10.753998 0.123635 H 0.293703 10.076291 9.700586 0.140094 H 3.167314 16.119121 5.547298 0.129403 H 6.846385 14.890119 6.060351 0.095781 H 3.196861 16.288114 2.720476 0.116376 H 5.515988 15.229037 1.783471 0.126866 H 2.409025 10.684821 8.835438 0.305483 H 6.472766 15.150109 3.740834 0.304896 H 13.817445 6.715053 10.125975 0.132903 H 3.997584 23.109513 13.046211 0.094684 H 6.005529 19.782733 9.739389 0.123671 H 3.833837 18.869828 11.134836 0.140095 H 11.431477 10.857010 9.542503 0.129398 H 11.760573 11.761072 13.335073 0.095782 H 9.185625 12.474841 8.943222 0.116380 H 8.195881 13.522655 11.245495 0.126868 H 3.770647 20.865504 12.402379 0.305483 H 9.921891 12.953927 12.449804 0.304894 C 3.165140 8.296539 4.958077 0.170032 C 2.264878 8.580321 3.977959 -0.098336 C 4.020260 7.906716 2.990655 0.173086 C 3.028753 8.372336 6.382267 -0.115507 C 3.883426 7.909886 7.268973 -0.240880 C 3.613442 8.000044 8.710408 0.614288 C 4.039535 14.315365 13.353755 0.164314 C 3.709894 15.267665 14.269203 -0.107019 C 5.172026 16.157324 12.975792 0.192605 C 3.641353 12.931637 13.184175 -0.111071 C 4.186214 12.111861 12.349206 -0.246131 C 3.768344 10.683222 12.171002 0.631438 C -0.611236 21.748792 13.554953 0.170023 C -1.408739 21.967143 12.474235 -0.098337 C -2.319243 22.991015 14.096748 0.173092 C 0.588257 20.973981 13.671360 -0.115542 C -1.465290 11.315615 0.419640 -0.240875 C -0.264339 10.469169 0.421077 0.614285 C 9.720012 21.746059 12.692678 0.164323 C 10.940579 21.711280 12.090523 -0.107029 C 10.573583 23.765618 12.587768 0.192605 C 8.772798 20.711923 13.060582 -0.111085 C 7.723412 20.907268 13.786330 -0.246137 C 6.741830 19.837566 14.159982 0.631435 C 13.292035 3.319896 0.816286 0.170023 C 14.089538 3.101545 1.897004 -0.098337 C 15.000042 2.077673 0.274491 0.173092 C 12.092542 4.094707 0.699879 -0.115542 C 14.146089 13.753073 13.951599 -0.240875 C 12.945138 14.599519 13.950162 0.614285 C 2.960787 3.322629 1.678561 0.164324 C 1.740220 3.357408 2.280716 -0.107029 C 2.107216 1.303070 1.783471 0.192605 C 3.908001 4.356765 1.310657 -0.111085 C 4.957387 4.161420 0.584909 -0.246137 C 5.938969 5.231122 0.211257 0.631435 C 9.515659 16.772149 9.413162 0.170032 C 10.415921 16.488367 10.393280 -0.098336 C 8.660539 17.161972 11.380584 0.173085 C 9.652046 16.696352 7.988972 -0.115507 C 8.797373 17.158802 7.102266 -0.240880 C 9.067357 17.068644 5.660831 0.614288 C 8.641264 10.753323 1.017484 0.164315 C 8.970905 9.801023 0.102036 -0.107019 C 7.508773 8.911364 1.395447 0.192605 C 9.039446 12.137051 1.187064 -0.111071 C 8.494585 12.956827 2.022033 -0.246131 C 8.912455 14.385466 2.200237 0.631437 C 7.501833 3.931073 3.365744 0.170014 C 6.863844 2.753069 3.604307 -0.098311 C 8.216809 2.379889 2.010536 0.173080 C 7.375456 5.195854 4.026821 -0.115548 C 8.156051 6.241074 3.857241 -0.240879 C 7.960143 7.475004 4.630413 0.614293 C 2.418033 12.959319 3.717840 0.164346 C 1.415693 13.838388 3.993767 -0.107037 C 1.228111 13.345785 1.914249 0.192598 C 3.503392 12.420688 4.514006 -0.111093 C 4.476699 11.716982 4.041192 -0.246133 C 5.594424 11.155533 4.867539 0.631437 C 11.065455 12.709654 4.777000 0.170022 C 10.530226 11.466219 4.914964 -0.098339 C 9.217303 12.790517 5.931010 0.173082 C 12.274957 13.123827 4.130294 -0.115517 C -4.532663 14.320474 4.193528 -0.240876 C -3.257635 14.617800 3.526702 0.614281 C 8.098518 9.342341 10.242382 0.164351 C 8.646385 9.234330 9.000707 -0.107041 C 6.629676 9.906406 8.711845 0.192595 C 8.634845 9.153300 11.576033 -0.111088 C 8.013904 9.464716 12.663936 -0.246131 C 8.567917 9.262204 14.042138 0.631438 C 1.615344 12.359034 9.594239 0.170022 C 2.150573 13.602469 9.456275 -0.098339 C 3.463496 12.278171 8.440229 0.173082 C 0.405842 11.944861 10.240945 -0.115517 C 17.213462 10.748214 10.177711 -0.240876 C 15.938434 10.450888 10.844537 0.614281 C 4.582281 15.726347 4.128857 0.164351 C 4.034414 15.834358 5.370532 -0.107041 C 6.051123 15.162282 5.659394 0.192595 C 4.045954 15.915388 2.795206 -0.111088 C 4.666895 15.603972 1.707303 -0.246131 C 4.112882 15.806484 0.329101 0.631438 C 5.178966 21.137615 11.005495 0.170014 C 5.816955 22.315619 10.766932 -0.098311 C 4.463990 22.688799 12.360703 0.173080 C 5.305343 19.872834 10.344418 -0.115548 C 4.524748 18.827614 10.513998 -0.240879 C 4.720656 17.593684 9.740826 0.614293 C 10.262766 12.109369 10.653399 0.164346 C 11.265106 11.230300 10.377472 -0.107037 C 11.452688 11.722903 12.456990 0.192598 C 9.177407 12.648000 9.857233 -0.111093 C 8.204100 13.351706 10.330047 -0.246133 C 7.086375 13.913155 9.503700 0.631437 N 2.787649 8.315946 2.752092 -0.286475 N 4.278984 7.863503 4.282629 -0.255675 N 4.433967 16.404114 14.039263 -0.275271 N 4.975899 14.918922 12.531720 -0.267262 N -2.486087 22.721629 12.814834 -0.286484 N -3.902972 13.073269 0.206946 -0.255654 N 11.473812 22.969244 12.047410 -0.275280 N 9.508401 23.080579 12.994474 -0.267251 N 15.166886 2.347059 1.556405 -0.286484 N 16.583771 11.995419 14.164293 -0.255654 N 1.206987 2.099444 2.323829 -0.275280 N 3.172398 1.988109 1.376765 -0.267251 N 9.893150 16.752742 11.619147 -0.286475 N 8.401815 17.205185 10.088610 -0.255675 N 8.246832 8.664574 0.331976 -0.275271 N 7.704900 10.149766 1.839519 -0.267262 N 7.324552 1.779180 2.776523 -0.286483 N 8.365417 3.648548 2.336763 -0.255655 N 0.692262 14.089118 2.861314 -0.275267 N 2.267268 12.655390 2.375566 -0.267261 N 9.390814 11.511191 5.653645 -0.286482 N 10.193863 13.531986 5.446700 -0.255653 N 7.732114 9.606575 8.055079 -0.275262 N 6.799777 9.769374 10.023939 -0.267258 N 3.289985 13.557497 8.717594 -0.286482 N 2.486936 11.536702 8.924539 -0.255653 N 4.948685 15.462113 6.316160 -0.275262 N 5.881022 15.299314 4.347300 -0.267258 N 12.696252 7.568163 11.594716 -0.286483 N 4.315382 21.420140 12.034476 -0.255655 N 11.988537 10.979570 11.509925 -0.275267 N 10.413531 12.413298 11.995673 -0.267261 O 2.754760 10.232681 12.694115 -0.580958 O 4.544644 9.976804 11.466812 -0.587357 O 2.741103 8.760984 9.181785 -0.588000 O 4.302202 7.230054 9.496515 -0.589662 O 6.776397 18.719626 13.656988 -0.580960 O 3.227055 10.815753 0.671137 -0.587358 O 3.072190 19.597851 13.757587 -0.587999 O 0.077974 9.919777 1.546345 -0.589669 O 5.904402 6.349062 0.714251 -0.580960 O 9.453744 14.252935 13.700102 -0.587358 O 9.608609 5.470837 0.613652 -0.587999 O 12.602825 15.148911 12.824894 -0.589669 O 9.926039 14.836007 1.677124 -0.580958 O 8.136155 15.091884 2.904427 -0.587357 O 9.939696 16.307704 5.189454 -0.588000 O 8.378597 17.838634 4.874724 -0.589662 O 5.573872 11.184087 6.093405 -0.580963 O 6.562925 10.675841 4.212210 -0.587348 O 6.901611 7.715944 5.249814 -0.587998 O 8.949215 8.314565 4.676401 -0.589655 O 2.255512 24.344703 14.241898 -0.580964 O 5.245342 0.467116 0.602155 -0.587342 O -2.777704 13.879139 2.639997 -0.588000 O -2.615012 15.677958 3.911851 -0.589662 O 10.425287 0.723985 0.129341 -0.580964 O 7.435457 24.601572 13.769084 -0.587342 O 15.458503 11.189549 11.731242 -0.588000 O 15.295811 9.390730 10.459388 -0.589662 O 7.106927 13.884601 8.277834 -0.580963 O 6.117874 14.392847 10.159029 -0.587348 O 5.779188 17.352744 9.121425 -0.587998 O 3.731584 16.754123 9.694838 -0.589655 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 1.986600 8.951947 0.746730 0.833718 176.197923 0.45916369E+04 0.17662065E+06 23.537454 20.725650 1.088599 2.036759 0.998215 79.620630 213.304639 0.453892 0.350817 -1.223901 -0.022788 0.089725 -0.015841 0.093919 0.015186 -0.069670 -0.013098 0.098839 -0.054288 -0.060037 -0.042374 0.102411 27.753180 23.668469 -2.152408 4.866669 36.602432 1.927835 22.988641 -0.000003 2 Cd 3.412235 8.044202 11.436632 0.833724 176.190212 0.45913407E+04 0.17660636E+06 23.536868 20.725054 1.088586 2.036755 0.998215 79.620412 213.302118 0.453896 0.350819 -1.223899 0.031697 0.055010 -0.069181 0.093898 -0.024351 -0.023865 0.063867 -0.103549 -0.012433 -0.060087 -0.042256 0.102343 27.752573 29.559887 6.310286 -1.732423 23.436031 -5.827563 30.261803 -0.000003 3 Cd 9.268564 17.024486 2.934607 0.833724 176.190198 0.45913402E+04 0.17660634E+06 23.536867 20.725053 1.088586 2.036755 0.998215 79.620408 213.302106 0.453896 0.350819 -1.223899 -0.031697 -0.055010 0.069181 0.093898 -0.024351 -0.023865 0.063867 -0.103549 -0.012433 -0.060087 -0.042256 0.102343 27.752572 29.559885 6.310285 -1.732423 23.436029 -5.827562 30.261803 -0.000003 4 Cd 10.694199 16.116741 13.624509 0.833718 176.197934 0.45916373E+04 0.17662067E+06 23.537456 20.725651 1.088599 2.036759 0.998215 79.620632 213.304649 0.453892 0.350817 -1.223901 0.022788 -0.089725 0.015841 0.093919 0.015186 -0.069670 -0.013098 0.098839 -0.054288 -0.060037 -0.042374 0.102411 27.753182 23.668469 -2.152408 4.866669 36.602434 1.927835 22.988642 -0.000003 5 Cd -0.930619 15.482181 2.381027 0.833723 176.193439 0.45914908E+04 0.17661274E+06 23.536196 20.724538 1.088556 2.036745 0.998215 79.620101 213.298337 0.453932 0.350790 -1.223930 -0.090922 -0.007480 -0.022228 0.093898 -0.004844 -0.033182 0.019419 0.022311 0.275261 -0.059544 -0.042898 0.102442 27.751770 35.935947 -1.165321 3.395458 27.081373 -4.005567 20.237990 -0.000003 6 Cd 7.835013 9.900765 5.885310 0.833708 176.194259 0.45914788E+04 0.17661263E+06 23.536712 20.724887 1.088559 2.036743 0.998215 79.620698 213.302017 0.453914 0.350803 -1.223916 -0.036433 -0.042163 -0.075567 0.093891 -0.072027 -0.005917 0.012767 0.060915 -0.138942 -0.059476 -0.042852 0.102328 27.752489 19.694146 3.465921 3.401613 27.769985 1.581722 35.793335 -0.000003 7 Cd 4.845786 15.167923 8.485929 0.833708 176.194254 0.45914786E+04 0.17661262E+06 23.536712 20.724887 1.088559 2.036743 0.998215 79.620697 213.302013 0.453914 0.350803 -1.223916 0.036433 0.042163 0.075567 0.093891 -0.072027 -0.005917 0.012767 0.060915 -0.138941 -0.059476 -0.042852 0.102328 27.752488 19.694145 3.465921 3.401613 27.769985 1.581722 35.793334 -0.000003 8 Cd 13.611418 9.586507 11.990212 0.833723 176.193449 0.45914912E+04 0.17661276E+06 23.536197 20.724539 1.088556 2.036745 0.998215 79.620104 213.298347 0.453932 0.350790 -1.223930 0.090922 0.007480 0.022228 0.093898 -0.004844 -0.033182 0.019419 0.022311 0.275261 -0.059544 -0.042898 0.102442 27.751771 35.935948 -1.165323 3.395459 27.081373 -4.005568 20.237991 -0.000003 9 H 1.410190 8.910210 4.127420 0.132904 1.194256 0.87221213E+01 0.86373673E+02 1.794511 1.685194 -0.849970 2.496137 0.999482 3.189184 8.596398 0.506568 1.220981 -0.726637 -0.042032 0.017648 0.006859 0.046099 -0.010851 -0.006122 0.004817 0.026387 0.031329 -0.022499 0.003856 0.018643 1.801977 2.285500 -0.342252 -0.022401 1.564616 0.002691 1.555816 0.000000 10 H 4.630817 7.677037 2.328141 0.094688 1.027884 0.69137335E+01 0.66184952E+02 1.743991 1.579945 -1.017593 2.382599 0.997702 3.721614 10.674757 0.472560 1.353951 -0.691161 0.033108 -0.008991 -0.039679 0.052454 -0.004508 0.000786 -0.003866 0.030032 0.031988 -0.021439 0.009338 0.012101 1.837394 1.808484 -0.205228 -0.546473 1.584756 0.337006 2.118943 0.000000 11 H 2.264500 8.788261 6.709931 0.123638 1.101080 0.83538875E+01 0.81959496E+02 1.693244 1.636551 -1.005067 2.408171 0.998340 3.312515 8.929845 0.519271 1.202269 -0.728382 -0.029514 0.015883 0.015816 0.037061 -0.009604 0.001281 -0.002021 0.013831 -0.012213 -0.010053 -0.004052 0.014105 1.706765 1.780081 -0.239847 -0.240662 1.484289 0.162620 1.855925 0.000000 12 H 4.674441 7.516693 6.978674 0.140093 1.095748 0.83959067E+01 0.83973218E+02 1.807927 1.735962 -1.149122 2.356618 0.995694 3.534700 10.203672 0.454977 1.345996 -0.695474 0.027975 -0.012339 -0.012626 0.033080 -0.007356 -0.000875 0.000460 0.008397 0.015596 -0.011070 0.004492 0.006578 1.827422 1.987514 -0.255789 -0.245279 1.553650 0.130656 1.941101 0.000000 13 H 0.414642 5.812204 0.577724 0.129399 1.094248 0.78908482E+01 0.76279062E+02 1.691182 1.601040 -0.776662 2.525038 0.999819 3.152142 8.419779 0.520130 1.218182 -0.726389 -0.031902 -0.003894 0.030406 0.044242 0.010161 -0.016496 0.005251 -0.009344 -0.007389 -0.023563 0.008193 0.015370 1.694644 1.783251 0.076806 -0.436735 1.490447 -0.061681 1.810234 0.000001 14 H 5.755066 16.769323 12.584894 0.095780 1.011062 0.68278701E+01 0.65288138E+02 1.740102 1.581825 -1.047743 2.375271 0.996896 3.723484 10.743211 0.466116 1.374241 -0.687234 0.034179 0.037177 -0.023076 0.055523 0.009369 -0.014939 0.000521 -0.003085 -0.000149 -0.018445 0.001577 0.016868 1.839187 1.777965 0.556141 -0.251963 2.179333 -0.263930 1.560262 0.000001 15 H 2.944418 12.615323 13.713036 0.116378 1.014418 0.75919597E+01 0.74620235E+02 1.753529 1.675291 -1.254724 2.287972 0.994131 3.765762 11.051983 0.449516 1.386302 -0.685046 -0.024380 -0.016377 0.016499 0.033687 -0.001734 -0.009065 0.002134 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-0.004554 0.025302 -0.012948 -0.042794 0.024069 -0.010473 0.064518 -0.044139 -0.016549 0.060688 9.770889 9.680270 -2.915829 -2.507820 8.188747 2.203323 11.443651 0.000002 243 O 15.458503 11.189549 11.731242 -0.588000 32.409822 0.51702283E+03 0.12288254E+05 8.007594 6.999079 0.603355 2.246269 0.997179 27.528866 71.572456 0.725308 0.355307 -1.143785 -0.003311 -0.019025 -0.018632 0.026834 -0.034535 -0.002636 0.013534 -0.004365 0.165608 -0.062670 0.004365 0.058305 8.682633 9.607661 -0.385799 -2.997663 6.818148 1.951073 9.622092 0.000000 244 O 15.295811 9.390730 10.459388 -0.589662 30.912576 0.48195849E+03 0.11262596E+05 7.727528 6.683209 0.703927 2.260100 0.998583 27.915128 72.113176 0.754198 0.347530 -1.149407 -0.004908 0.019908 0.023816 0.031427 0.061028 0.023216 -0.026601 -0.020706 -0.138627 -0.077697 -0.007543 0.085239 8.575456 10.427103 4.162688 -0.444634 9.501156 0.284478 5.798109 0.000002 245 O 7.106927 13.884601 8.277834 -0.580963 37.178853 0.56386562E+03 0.13660413E+05 8.772790 7.303599 0.726114 2.288771 0.995690 27.487917 71.553637 0.712670 0.354756 -1.147154 -0.002782 -0.002587 0.016415 0.016849 0.027436 0.000364 -0.005387 -0.071053 0.133250 -0.067135 0.021595 0.045540 10.351419 7.165906 -0.844807 1.014277 6.218097 -0.705894 17.670255 0.000001 246 O 6.117874 14.392847 10.159029 -0.587348 37.874687 0.60280278E+03 0.14854446E+05 8.871857 7.553760 0.428754 2.193984 0.996524 27.607201 72.556469 0.700233 0.354962 -1.146609 0.004356 0.006891 -0.023956 0.025305 -0.027073 -0.040520 0.013269 0.023832 -0.055788 -0.044131 -0.016555 0.060687 9.770975 11.300700 -2.781956 -2.895998 7.361368 1.309388 10.650857 0.000002 247 O 5.779188 17.352744 9.121425 -0.587998 32.411692 0.51705892E+03 0.12289304E+05 8.007884 6.999318 0.603305 2.246252 0.997180 27.528879 71.572620 0.725297 0.355306 -1.143788 -0.026184 -0.004457 0.003770 0.026827 -0.046513 -0.006969 -0.012668 0.072106 0.003458 -0.062693 0.004411 0.058281 8.682972 9.721248 -1.731686 -2.143427 8.486481 2.654170 7.841188 0.000000 248 O 3.731584 16.754123 9.694838 -0.589655 30.910924 0.48192720E+03 0.11261702E+05 7.727288 6.683011 0.703957 2.260115 0.998583 27.914775 72.112153 0.754205 0.347532 -1.149403 0.029694 -0.002133 -0.010060 0.031424 0.058547 0.032653 -0.003920 -0.083078 -0.072930 -0.077690 -0.007536 0.085227 8.575177 7.813180 3.235065 0.644289 11.741565 2.128262 6.170787 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000118 The total net atomic charge of the unit cell is 0.000009 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= 257306 The rms potential error without charges in kcal/mol is= 3.14727 The rms potential error with partial charges in kcal/mol is= 0.48291 The RRMSE value at monopole order= 0.15344 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49037 The RRMSE value at monopole order with cloud penetration is= 0.15581 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29607 The RRMSE value at dipole order= 0.09407 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29918 The RRMSE value at dipole order with cloud penetration= 0.09506 ****************************************************** 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.