38 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.974900 0.000000 0.000000 }, { -0.120020 8.332736 0.000000 }, { -0.120020 -3.357741 7.626274 }] Cd 5.111155 7.500959 0.542609 0.673560 Cd 1.623705 -2.525964 7.083665 0.673560 H 0.318034 -0.914045 2.303135 0.239896 H 5.923609 0.386046 3.483682 0.105366 H 5.194596 -0.908821 3.987016 0.093034 H 5.829494 5.207927 3.052797 0.099461 H 0.025562 5.218467 2.008761 0.103168 H 2.929376 2.498802 7.534759 0.239896 H 4.298701 1.942225 5.869180 0.105361 H 5.027714 0.959787 6.851445 0.093043 H 4.392816 4.279593 1.629735 0.099465 H 3.221848 5.239362 2.040791 0.103161 H 6.416826 5.889040 5.323139 0.239896 H 0.811251 4.588949 4.142592 0.105366 H 1.540264 5.883816 3.639258 0.093033 H 0.905366 -0.232932 4.573477 0.099462 H 6.709298 -0.243472 5.617513 0.103166 H 3.805484 2.476193 0.091515 0.239896 H 2.436159 3.032770 1.757094 0.105361 H 1.707146 4.015208 0.774829 0.093041 H 2.342044 0.695402 5.996539 0.099465 H 3.513012 -0.264367 5.585483 0.103160 C 6.048297 -0.553731 3.693404 -0.093976 C 6.650946 5.656777 2.800215 -0.089246 C 4.174013 1.371592 6.644773 -0.093979 C 3.571364 4.691628 1.320718 -0.089248 C 0.686563 5.528726 3.932870 -0.093976 C 0.083914 -0.681782 4.826059 -0.089245 C 2.560847 3.603403 0.981501 -0.093979 C 3.163496 0.283367 6.305556 -0.089247 Br 2.934589 0.020781 1.892689 -0.485575 Br 0.312821 3.251145 6.844581 -0.485595 Br 3.800271 4.954214 5.733585 -0.485575 Br 6.422039 1.723850 0.781693 -0.485595 N 6.355141 7.067801 2.483115 -0.308901 N 3.867169 5.550428 0.157101 -0.308891 N 0.379719 -2.092806 5.143159 -0.308900 N 2.867691 -0.575433 7.469173 -0.308891 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 5.111155 7.500959 0.542609 0.673560 143.777821 0.42532130E+04 0.16319519E+06 23.094098 22.185881 0.938386 1.940993 0.998708 87.905824 248.349563 0.367831 0.433978 -1.141354 0.000010 0.037780 -0.024636 0.045103 -0.049134 -0.075302 0.005653 -0.055530 0.065422 -0.102050 0.013164 0.088886 23.998237 26.875250 2.281608 3.497523 23.119393 -1.271134 22.000069 -0.000037 2 Cd 1.623705 -2.525964 7.083665 0.673560 143.777820 0.42532132E+04 0.16319520E+06 23.094099 22.185883 0.938385 1.940993 0.998708 87.905833 248.349607 0.367831 0.433978 -1.141354 -0.000010 -0.037780 0.024636 0.045103 -0.049134 -0.075302 0.005653 -0.055530 0.065422 -0.102050 0.013164 0.088886 23.998239 26.875252 2.281609 3.497522 23.119394 -1.271133 22.000069 -0.000037 3 H 0.318034 -0.914045 2.303135 0.239896 0.640907 0.46598498E+01 0.41502173E+02 1.408903 1.409051 -1.563766 2.197812 0.993154 3.472569 10.474352 0.430422 1.597764 -0.645824 0.031002 0.011330 0.002447 0.033098 0.000690 -0.005970 0.004245 -0.009079 -0.020396 -0.011394 0.002226 0.009167 1.408126 1.516175 0.131709 -0.171417 1.349419 -0.080679 1.358782 0.000005 4 H 5.923609 0.386046 3.483682 0.105366 1.144913 0.89773722E+01 0.91311117E+02 1.853699 1.785605 -1.084610 2.352999 0.995003 3.790095 11.035838 0.452146 1.331842 -0.697265 -0.000853 0.033873 -0.004285 0.034154 -0.003820 -0.002228 0.006809 -0.014624 0.005249 -0.009162 -0.003082 0.012244 1.873170 1.544132 -0.195966 0.035675 2.440505 -0.232210 1.634873 0.000003 5 H 5.194596 -0.908821 3.987016 0.093034 1.016863 0.79587168E+01 0.79191806E+02 1.756247 1.712311 -1.212309 2.283185 0.993286 3.988654 11.797067 0.445570 1.381508 -0.685304 -0.023984 -0.012346 0.009204 0.028502 0.001108 -0.002867 0.009066 0.004063 0.007789 -0.010505 0.001002 0.009503 1.773594 2.212217 0.173352 -0.270986 1.517966 -0.021388 1.590599 0.000013 6 H 5.829494 5.207927 3.052797 0.099461 1.028418 0.80194804E+01 0.79296109E+02 1.724921 1.685224 -0.925694 2.425492 0.996637 3.713791 10.660545 0.466445 1.328006 -0.697797 -0.025460 -0.012767 0.012684 0.031178 -0.000144 0.001548 -0.005812 -0.003849 -0.025796 -0.010759 0.002457 0.008302 1.739729 2.120674 0.371890 -0.033300 1.580292 0.005822 1.518220 0.000010 7 H 0.025562 5.218467 2.008761 0.103168 1.000664 0.74059681E+01 0.72242297E+02 1.730409 1.646869 -1.103935 2.342770 0.994482 3.800980 11.063093 0.457224 1.373307 -0.687610 0.014772 -0.013265 -0.022536 0.030034 -0.007000 -0.000297 0.001394 -0.002312 -0.003227 -0.006641 -0.001170 0.007811 1.772047 1.626025 -0.194630 -0.285220 1.603091 0.430110 2.087026 0.000012 8 H 2.929376 2.498802 7.534759 0.239896 0.640917 0.46599621E+01 0.41503487E+02 1.408926 1.409073 -1.563853 2.197772 0.993154 3.472636 10.474647 0.430415 1.597777 -0.645822 -0.031004 0.002327 -0.011355 0.033099 -0.005742 -0.001775 -0.002568 0.006395 0.026027 -0.011393 0.002227 0.009166 1.408148 1.516198 -0.209962 0.051470 1.416794 -0.051027 1.291452 0.000005 9 H 4.298701 1.942225 5.869180 0.105361 1.144991 0.89781496E+01 0.91321005E+02 1.853777 1.785676 -1.084674 2.352956 0.995002 3.790256 11.036428 0.452140 1.331833 -0.697266 0.000850 0.017567 -0.029276 0.034152 -0.000505 -0.004390 0.002870 -0.005669 0.032107 -0.009159 -0.003088 0.012247 1.873250 1.544189 0.111627 -0.164990 1.937048 -0.453941 2.138512 0.000003 10 H 5.027714 0.959787 6.851445 0.093043 1.016813 0.79582281E+01 0.79185745E+02 1.756197 1.712264 -1.212276 2.283212 0.993286 3.988518 11.796584 0.445573 1.381518 -0.685303 0.023988 -0.013401 0.007591 0.028507 -0.003073 -0.000137 0.008308 0.005791 0.012961 -0.010509 0.001007 0.009502 1.773542 2.212142 -0.317851 0.049462 1.594538 0.012341 1.513945 0.000013 11 H 4.392816 4.279593 1.629735 0.099465 1.028410 0.80194006E+01 0.79295187E+02 1.724918 1.685221 -0.925717 2.425485 0.996637 3.713777 10.660524 0.466443 1.328015 -0.697795 0.025461 -0.016753 0.006574 0.031179 0.001476 0.000490 -0.009392 0.004282 -0.001409 -0.010760 0.002457 0.008302 1.739725 2.120670 -0.180335 0.326939 1.524004 -0.018960 1.574503 0.000010 12 H 3.221848 5.239362 2.040791 0.103161 1.000733 0.74066201E+01 0.72250425E+02 1.730499 1.646949 -1.104065 2.342698 0.994481 3.801191 11.063931 0.457209 1.373318 -0.687607 -0.014773 0.015273 0.021221 0.030031 0.002548 -0.006526 -0.000085 0.001044 0.006822 -0.006637 -0.001177 0.007814 1.772142 1.626105 -0.182625 -0.293085 1.691292 0.468944 1.999031 0.000011 13 H 6.416826 5.889040 5.323139 0.239896 0.640907 0.46598546E+01 0.41502227E+02 1.408904 1.409052 -1.563768 2.197811 0.993154 3.472571 10.474360 0.430422 1.597764 -0.645824 -0.031002 -0.011330 -0.002447 0.033098 0.000690 -0.005970 0.004245 -0.009079 -0.020396 -0.011394 0.002226 0.009167 1.408127 1.516176 0.131710 -0.171417 1.349420 -0.080679 1.358783 0.000005 14 H 0.811251 4.588949 4.142592 0.105366 1.144912 0.89773640E+01 0.91311011E+02 1.853699 1.785604 -1.084608 2.353000 0.995003 3.790093 11.035830 0.452146 1.331842 -0.697265 0.000853 -0.033873 0.004284 0.034154 -0.003820 -0.002228 0.006809 -0.014624 0.005249 -0.009162 -0.003082 0.012244 1.873169 1.544131 -0.195966 0.035675 2.440503 -0.232210 1.634873 0.000003 15 H 1.540264 5.883816 3.639258 0.093033 1.016864 0.79587278E+01 0.79191950E+02 1.756249 1.712312 -1.212312 2.283184 0.993286 3.988658 11.797085 0.445569 1.381509 -0.685304 0.023984 0.012346 -0.009204 0.028502 0.001108 -0.002867 0.009066 0.004063 0.007789 -0.010505 0.001002 0.009503 1.773596 2.212220 0.173352 -0.270986 1.517967 -0.021388 1.590601 0.000013 16 H 0.905366 -0.232932 4.573477 0.099462 1.028418 0.80194798E+01 0.79296094E+02 1.724920 1.685223 -0.925692 2.425493 0.996637 3.713790 10.660538 0.466445 1.328005 -0.697797 0.025460 0.012767 -0.012684 0.031178 -0.000144 0.001548 -0.005812 -0.003849 -0.025796 -0.010759 0.002457 0.008302 1.739728 2.120672 0.371890 -0.033300 1.580291 0.005822 1.518220 0.000010 17 H 6.709298 -0.243472 5.617513 0.103166 1.000665 0.74059793E+01 0.72242438E+02 1.730411 1.646871 -1.103937 2.342769 0.994482 3.800984 11.063109 0.457223 1.373308 -0.687610 -0.014772 0.013265 0.022536 0.030034 -0.007000 -0.000297 0.001394 -0.002312 -0.003227 -0.006641 -0.001170 0.007811 1.772050 1.626027 -0.194630 -0.285220 1.603093 0.430111 2.087029 0.000011 18 H 3.805484 2.476193 0.091515 0.239896 0.640918 0.46599696E+01 0.41503570E+02 1.408927 1.409074 -1.563855 2.197771 0.993154 3.472639 10.474658 0.430415 1.597776 -0.645822 0.031004 -0.002327 0.011355 0.033099 -0.005742 -0.001774 -0.002568 0.006395 0.026027 -0.011393 0.002227 0.009166 1.408149 1.516199 -0.209963 0.051470 1.416795 -0.051027 1.291453 0.000005 19 H 2.436159 3.032770 1.757094 0.105361 1.144991 0.89781415E+01 0.91320900E+02 1.853776 1.785675 -1.084673 2.352957 0.995002 3.790254 11.036420 0.452140 1.331833 -0.697266 -0.000850 -0.017567 0.029276 0.034152 -0.000505 -0.004390 0.002870 -0.005669 0.032107 -0.009159 -0.003088 0.012247 1.873249 1.544189 0.111627 -0.164989 1.937047 -0.453941 2.138511 0.000003 20 H 1.707146 4.015208 0.774829 0.093041 1.016814 0.79582367E+01 0.79185862E+02 1.756199 1.712266 -1.212279 2.283211 0.993286 3.988522 11.796603 0.445572 1.381520 -0.685303 -0.023988 0.013401 -0.007591 0.028507 -0.003073 -0.000137 0.008308 0.005791 0.012961 -0.010509 0.001007 0.009502 1.773544 2.212146 -0.317852 0.049462 1.594540 0.012341 1.513947 0.000013 21 H 2.342044 0.695402 5.996539 0.099465 1.028409 0.80193982E+01 0.79295155E+02 1.724918 1.685220 -0.925716 2.425486 0.996637 3.713776 10.660520 0.466443 1.328015 -0.697795 -0.025461 0.016753 -0.006574 0.031179 0.001476 0.000490 -0.009392 0.004282 -0.001409 -0.010760 0.002458 0.008302 1.739725 2.120669 -0.180335 0.326939 1.524004 -0.018960 1.574502 0.000010 22 H 3.513012 -0.264367 5.585483 0.103160 1.000735 0.74066373E+01 0.72250636E+02 1.730501 1.646951 -1.104067 2.342697 0.994481 3.801196 11.063950 0.457208 1.373319 -0.687607 0.014773 -0.015273 -0.021221 0.030031 0.002548 -0.006526 -0.000085 0.001044 0.006822 -0.006637 -0.001177 0.007814 1.772145 1.626107 -0.182626 -0.293085 1.691294 0.468945 1.999034 0.000011 23 C 6.048297 -0.553731 3.693404 -0.093976 23.410769 0.38154639E+03 0.87873871E+04 7.321380 6.616801 -0.306757 1.913154 0.997306 28.603762 84.657071 0.618036 0.430309 -1.042864 0.075400 -0.057098 -0.036063 0.101222 -0.015247 -0.015461 0.041588 -0.036200 0.062289 -0.034053 -0.027497 0.061550 7.676165 7.287913 -1.049992 0.490291 6.903468 0.507989 8.837113 0.000008 24 C 6.650946 5.656777 2.800215 -0.089246 22.905990 0.37672046E+03 0.86222839E+04 7.165094 6.541532 -0.142408 1.972168 0.997094 28.008721 81.816943 0.628249 0.425962 -1.048714 0.019865 0.094451 0.032049 0.101699 -0.027250 0.007680 -0.011815 -0.065734 -0.063811 -0.033128 -0.022648 0.055776 7.469787 6.968344 -0.378180 1.148140 7.386883 0.510539 8.054135 0.000015 25 C 4.174013 1.371592 6.644773 -0.093979 23.410888 0.38154805E+03 0.87874278E+04 7.321366 6.616781 -0.306723 1.913162 0.997307 28.603831 84.657063 0.618042 0.430304 -1.042868 -0.075397 0.009997 0.066788 0.101219 -0.008014 -0.020178 0.032894 -0.016438 0.121548 -0.034043 -0.027508 0.061551 7.676154 7.287846 0.871846 -0.763410 8.148463 1.056118 7.592152 0.000008 26 C 3.571364 4.691628 1.320718 -0.089248 22.906115 0.37672195E+03 0.86223272E+04 7.165100 6.541521 -0.142391 1.972169 0.997094 28.008879 81.817474 0.628253 0.425959 -1.048716 -0.019866 0.008723 -0.099357 0.101699 0.018010 -0.021846 -0.031873 -0.020175 0.072824 -0.033123 -0.022660 0.055783 7.469801 6.968308 1.203174 0.116510 7.569259 0.590848 7.871837 0.000015 27 C 0.686563 5.528726 3.932870 -0.093976 23.410764 0.38154629E+03 0.87873840E+04 7.321378 6.616800 -0.306758 1.913154 0.997306 28.603758 84.657054 0.618036 0.430309 -1.042864 -0.075400 0.057098 0.036063 0.101222 -0.015247 -0.015461 0.041588 -0.036200 0.062289 -0.034052 -0.027497 0.061550 7.676163 7.287913 -1.049991 0.490291 6.903466 0.507988 8.837111 0.000008 28 C 0.083914 -0.681782 4.826059 -0.089245 22.905978 0.37672019E+03 0.86222759E+04 7.165091 6.541529 -0.142407 1.972168 0.997094 28.008710 81.816899 0.628249 0.425962 -1.048714 -0.019865 -0.094451 -0.032049 0.101699 -0.027250 0.007680 -0.011815 -0.065734 -0.063811 -0.033128 -0.022648 0.055776 7.469784 6.968340 -0.378181 1.148139 7.386880 0.510539 8.054133 0.000016 29 C 2.560847 3.603403 0.981501 -0.093979 23.410881 0.38154789E+03 0.87874231E+04 7.321364 6.616779 -0.306723 1.913163 0.997307 28.603825 84.657040 0.618042 0.430304 -1.042868 0.075397 -0.009997 -0.066788 0.101219 -0.008014 -0.020178 0.032894 -0.016438 0.121548 -0.034043 -0.027508 0.061551 7.676152 7.287845 0.871845 -0.763410 8.148460 1.056118 7.592149 0.000008 30 C 3.163496 0.283367 6.305556 -0.089247 22.906101 0.37672162E+03 0.86223175E+04 7.165095 6.541516 -0.142390 1.972169 0.997094 28.008866 81.817417 0.628254 0.425959 -1.048716 0.019866 -0.008723 0.099357 0.101699 0.018010 -0.021846 -0.031873 -0.020175 0.072824 -0.033123 -0.022659 0.055783 7.469797 6.968303 1.203172 0.116509 7.569255 0.590848 7.871833 0.000015 31 Br 2.934589 0.020781 1.892689 -0.485575 236.566400 0.87127797E+04 0.39786267E+06 24.330876 24.074856 1.754857 2.069662 0.999167 103.842862 314.621705 0.537685 0.249461 -1.317682 -0.013145 0.025071 0.088840 0.093241 -0.054387 0.001879 -0.029727 0.092259 -0.037658 -0.076063 -0.003827 0.079889 24.542117 27.493153 -2.127254 -0.268663 21.328385 -3.158514 24.804812 0.000030 32 Br 0.312821 3.251145 6.844581 -0.485595 236.559653 0.87124510E+04 0.39784367E+06 24.330321 24.074322 1.754906 2.069682 0.999166 103.841971 314.616799 0.537694 0.249459 -1.317685 0.013143 -0.071191 -0.058736 0.093225 0.023645 -0.049045 -0.010016 0.047387 -0.172098 -0.076101 -0.003792 0.079894 24.541545 27.492592 0.611287 -2.055090 26.569324 -0.850668 19.562720 0.000031 33 Br 3.800271 4.954214 5.733585 -0.485575 236.566487 0.87127839E+04 0.39786291E+06 24.330883 24.074862 1.754856 2.069662 0.999167 103.842874 314.621767 0.537685 0.249461 -1.317682 0.013145 -0.025072 -0.088840 0.093241 -0.054387 0.001879 -0.029727 0.092259 -0.037659 -0.076063 -0.003826 0.079890 24.542124 27.493162 -2.127255 -0.268663 21.328391 -3.158515 24.804819 0.000030 34 Br 6.422039 1.723850 0.781693 -0.485595 236.559655 0.87124511E+04 0.39784367E+06 24.330321 24.074322 1.754906 2.069682 0.999166 103.841971 314.616798 0.537694 0.249459 -1.317685 -0.013143 0.071191 0.058737 0.093225 0.023645 -0.049045 -0.010016 0.047387 -0.172098 -0.076101 -0.003792 0.079894 24.541545 27.492592 0.611287 -2.055090 26.569324 -0.850668 19.562720 0.000031 35 N 6.355141 7.067801 2.483115 -0.308901 28.805961 0.52484342E+03 0.12903343E+05 8.257926 7.720923 -0.677335 1.810096 0.996606 29.558412 86.228615 0.584916 0.425932 -1.060714 0.012678 -0.056492 0.150898 0.161624 -0.012510 -0.060559 0.024868 -0.115902 -0.086187 -0.097479 0.012781 0.084698 8.562350 6.768740 -1.095405 -0.030414 8.998774 0.361629 9.919536 0.000013 36 N 3.867169 5.550428 0.157101 -0.308891 28.806174 0.52484796E+03 0.12903493E+05 8.257988 7.720972 -0.677322 1.810094 0.996608 29.558656 86.229689 0.584912 0.425933 -1.060712 -0.012674 -0.160870 -0.009103 0.161625 -0.050380 -0.035847 -0.020471 -0.012913 0.222708 -0.097466 0.012784 0.084682 8.562420 6.768774 0.413579 -1.014804 9.503359 0.583764 9.415128 0.000013 37 N 0.379719 -2.092806 5.143159 -0.308900 28.805951 0.52484319E+03 0.12903336E+05 8.257924 7.720921 -0.677335 1.810096 0.996606 29.558404 86.228583 0.584916 0.425932 -1.060714 -0.012678 0.056492 -0.150898 0.161624 -0.012510 -0.060559 0.024868 -0.115902 -0.086187 -0.097479 0.012781 0.084698 8.562347 6.768738 -1.095404 -0.030415 8.998771 0.361629 9.919532 0.000013 38 N 2.867691 -0.575433 7.469173 -0.308891 28.806170 0.52484786E+03 0.12903490E+05 8.257987 7.720971 -0.677322 1.810094 0.996608 29.558653 86.229674 0.584912 0.425933 -1.060712 0.012674 0.160870 0.009103 0.161625 -0.050380 -0.035847 -0.020471 -0.012913 0.222708 -0.097466 0.012784 0.084682 8.562419 6.768774 0.413578 -1.014804 9.503357 0.583764 9.415126 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000362 The total net atomic charge of the unit cell is -0.000002 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= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** 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.