63 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.840000 0.000000 0.000000 }, { -4.020664 11.650429 0.000000 }, { -5.295353 -2.490451 12.427393 }] Cd -2.015746 1.570579 5.727040 0.893238 Cd 4.539729 7.589399 6.700353 0.893238 Cd -4.658009 4.579989 6.213697 0.575813 H -0.624887 1.652990 10.994515 0.120611 H -2.755991 5.027670 11.607185 0.119042 H 7.850470 6.156833 1.188059 0.116961 H -0.333189 4.446478 0.868675 0.120147 H 1.116184 -0.355504 6.134161 0.095658 H -0.439497 8.113096 6.448574 0.118637 H 3.148870 7.506988 1.432878 0.120612 H 5.279974 4.132308 0.820208 0.119043 H -5.326487 3.003145 11.239334 0.116961 H 2.857172 4.713500 11.558718 0.120147 H 1.407799 9.515482 6.293232 0.095658 H 2.963480 1.046882 5.978819 0.118636 C -2.130113 3.372930 9.655712 0.246102 C -1.751086 3.353204 11.079642 0.039044 C -0.935152 2.338484 11.573631 -0.123080 C -2.195498 4.335796 11.937754 -0.120878 C -2.386451 4.626807 2.567499 0.250732 C -2.182930 5.221329 1.240254 0.043601 C 8.658442 6.027445 0.705876 -0.118995 C -1.011985 5.010437 0.519465 -0.121313 C -3.007953 8.651658 6.406321 0.245772 C -1.855950 9.562511 6.314358 0.051796 C 1.992955 -0.721062 6.167715 -0.126523 C -0.568080 9.050078 6.354126 -0.118975 C 4.654096 5.787048 2.771681 0.246102 C 4.275069 5.806774 1.347751 0.039045 C 3.459135 6.821494 0.853762 -0.123079 C 4.719481 4.824182 0.489639 -0.120877 C 4.910434 4.533171 9.859894 0.250732 C 4.706913 3.938649 11.187139 0.043601 C -6.134459 3.132533 11.721517 -0.118992 C 3.535968 4.149541 11.907928 -0.121310 C 5.531936 0.508320 6.021072 0.245772 C 4.379933 -0.402533 6.113035 0.051796 C 0.531028 9.881040 6.259678 -0.126521 C 3.092063 0.109900 6.073267 -0.118973 N -2.976209 4.264347 9.112510 -0.227764 N -3.048561 3.905021 7.830749 -0.030512 N -2.278068 2.858409 7.618240 -0.111480 N -1.682514 2.495290 8.761064 -0.304397 N -1.875938 3.456789 2.978349 -0.296889 N -2.365719 3.310704 4.212513 -0.103950 N -3.116350 4.347338 4.508534 -0.037532 N -3.152315 5.196981 3.491849 -0.223000 N -2.894614 7.320809 6.330265 -0.229392 N -4.145951 6.875700 6.421855 -0.029350 N -4.979657 7.895641 6.550603 -0.103513 N -4.282583 9.034356 6.537803 -0.321713 N 5.500192 4.895631 3.314883 -0.227764 N 5.572544 5.254957 4.596644 -0.030512 N 4.802051 6.301569 4.809153 -0.111480 N 4.206497 6.664688 3.666329 -0.304397 N 4.399921 5.703189 9.449044 -0.296889 N 4.889702 5.849274 8.214880 -0.103950 N 5.640333 4.812640 7.918859 -0.037532 N 5.676298 3.962997 8.935544 -0.222999 N 5.418597 1.839169 6.097128 -0.229392 N 6.669934 2.284278 6.005538 -0.029350 N 7.503640 1.264337 5.876790 -0.103513 N 6.806566 0.125622 5.889590 -0.321713 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 -2.015746 1.570579 5.727040 0.893238 156.961078 0.39114818E+04 0.14568031E+06 22.490415 19.731775 0.789094 1.963614 0.996049 78.835185 213.190543 0.440580 0.373269 -1.195690 0.205220 -0.222248 -0.035750 0.304610 -0.134465 -0.016425 0.052540 -0.002654 -0.275200 -0.120044 -0.068882 0.188925 25.395350 26.303829 -2.878024 -0.500457 24.600774 -0.946894 25.281449 -0.000019 2 Cd 4.539729 7.589399 6.700353 0.893238 156.961107 0.39114827E+04 0.14568035E+06 22.490418 19.731778 0.789094 1.963613 0.996049 78.835190 213.190566 0.440579 0.373269 -1.195690 -0.205219 0.222248 0.035751 0.304610 -0.134465 -0.016425 0.052540 -0.002654 -0.275199 -0.120044 -0.068882 0.188925 25.395354 26.303833 -2.878026 -0.500456 24.600779 -0.946894 25.281451 -0.000019 3 Cd -4.658009 4.579989 6.213697 0.575813 273.169542 0.58603720E+04 0.24071428E+06 32.859720 24.846486 1.225324 2.012434 0.995506 89.505128 251.565100 0.377480 0.395035 -1.182616 0.000000 0.000000 0.000000 0.000000 0.055680 0.007588 -0.017578 -0.004869 0.123425 -0.078906 0.030929 0.047977 44.978076 35.188316 2.758202 -2.096322 45.865035 -7.585371 53.880877 0.000002 4 H -0.624887 1.652990 10.994515 0.120611 1.372116 0.10437672E+02 0.10794719E+03 1.946724 1.821505 -1.090061 2.364876 0.996674 3.462324 9.491080 0.496832 1.192034 -0.732098 0.015336 -0.030323 -0.021319 0.040114 -0.016555 0.002219 0.001915 -0.013575 -0.019138 -0.015619 -0.005467 0.021086 1.988810 1.698404 -0.278241 -0.107332 2.053985 0.466734 2.214040 -0.000002 5 H -2.755991 5.027670 11.607185 0.119042 1.325412 0.99855862E+01 0.10191039E+03 1.883881 1.767079 -1.056879 2.378728 0.997244 3.407830 9.213487 0.511790 1.172653 -0.736723 -0.024637 0.031340 -0.010272 0.041167 -0.015562 -0.000729 0.005944 -0.015135 -0.011238 -0.015994 -0.004411 0.020405 1.931195 1.933045 -0.425990 0.318438 1.962970 -0.252750 1.897572 -0.000004 6 H 7.850470 6.156833 1.188059 0.116961 1.268460 0.93333798E+01 0.95063044E+02 1.923664 1.776414 -1.194578 2.315668 0.994871 3.630385 10.293644 0.474300 1.267887 -0.711812 -0.035289 0.008092 0.018526 0.040669 -0.011445 -0.006972 -0.006730 0.011100 -0.020575 -0.017627 0.001204 0.016423 2.010794 2.496956 -0.077114 -0.563732 1.482775 -0.054722 2.052652 0.000000 7 H -0.333189 4.446478 0.868675 0.120147 1.363313 0.10490422E+02 0.10906434E+03 1.978732 1.859183 -0.974794 2.420811 0.997912 3.449758 9.606037 0.476797 1.235613 -0.722663 0.029947 -0.024464 0.011219 0.040263 -0.013469 -0.003823 -0.003651 0.020427 0.001571 -0.018472 0.001623 0.016849 2.007414 2.236374 -0.426491 0.196531 1.888868 -0.329841 1.897001 -0.000004 8 H 1.116184 -0.355504 6.134161 0.095658 1.344279 0.10029605E+02 0.10417065E+03 1.999572 1.839135 -1.231074 2.273976 0.995441 3.870760 11.139615 0.466305 1.264662 -0.711155 -0.028460 0.014377 -0.000156 0.031885 -0.007294 0.003279 -0.002933 -0.013958 -0.043592 -0.015295 -0.002558 0.017853 2.083571 2.785965 -0.322186 0.008643 1.956887 -0.014488 1.507862 -0.000004 9 H -0.439497 8.113096 6.448574 0.118637 1.334112 0.99450228E+01 0.10167157E+03 1.909261 1.775418 -1.105175 2.354489 0.996664 3.457502 9.440014 0.504064 1.188576 -0.732233 0.008309 -0.039104 0.002846 0.040079 -0.012604 -0.000886 -0.003744 -0.004840 -0.038086 -0.014094 -0.005258 0.019352 1.978541 1.757548 0.028425 0.002776 2.707189 -0.102979 1.470885 -0.000006 10 H 3.148870 7.506988 1.432878 0.120612 1.372114 0.10437658E+02 0.10794702E+03 1.946723 1.821504 -1.090060 2.364877 0.996674 3.462322 9.491074 0.496832 1.192034 -0.732098 -0.015336 0.030323 0.021319 0.040114 -0.016554 0.002219 0.001915 -0.013575 -0.019138 -0.015619 -0.005467 0.021086 1.988808 1.698403 -0.278241 -0.107332 2.053984 0.466733 2.214039 -0.000002 11 H 5.279974 4.132308 0.820208 0.119043 1.325409 0.99855532E+01 0.10190996E+03 1.883877 1.767075 -1.056876 2.378729 0.997244 3.407826 9.213469 0.511791 1.172652 -0.736724 0.024637 -0.031340 0.010272 0.041167 -0.015562 -0.000729 0.005944 -0.015135 -0.011238 -0.015994 -0.004411 0.020405 1.931191 1.933040 -0.425989 0.318437 1.962965 -0.252750 1.897567 -0.000004 12 H -5.326487 3.003145 11.239334 0.116961 1.268462 0.93333961E+01 0.95063246E+02 1.923666 1.776415 -1.194580 2.315667 0.994871 3.630387 10.293650 0.474300 1.267886 -0.711812 0.035289 -0.008092 -0.018526 0.040669 -0.011445 -0.006972 -0.006730 0.011100 -0.020575 -0.017628 0.001204 0.016424 2.010796 2.496959 -0.077114 -0.563733 1.482776 -0.054722 2.052653 0.000000 13 H 2.857172 4.713500 11.558718 0.120147 1.363316 0.10490445E+02 0.10906464E+03 1.978735 1.859185 -0.974796 2.420810 0.997912 3.449760 9.606046 0.476797 1.235613 -0.722663 -0.029947 0.024464 -0.011219 0.040263 -0.013469 -0.003823 -0.003651 0.020428 0.001571 -0.018472 0.001623 0.016849 2.007417 2.236378 -0.426493 0.196532 1.888870 -0.329842 1.897003 -0.000004 14 H 1.407799 9.515482 6.293232 0.095658 1.344281 0.10029617E+02 0.10417080E+03 1.999574 1.839136 -1.231075 2.273976 0.995441 3.870761 11.139620 0.466305 1.264663 -0.711155 0.028460 -0.014377 0.000156 0.031885 -0.007294 0.003279 -0.002933 -0.013958 -0.043592 -0.015295 -0.002558 0.017853 2.083573 2.785967 -0.322187 0.008643 1.956888 -0.014488 1.507863 -0.000004 15 H 2.963480 1.046882 5.978819 0.118636 1.334114 0.99450380E+01 0.10167176E+03 1.909263 1.775420 -1.105176 2.354488 0.996664 3.457504 9.440021 0.504063 1.188576 -0.732233 -0.008309 0.039104 -0.002846 0.040079 -0.012604 -0.000886 -0.003744 -0.004840 -0.038086 -0.014094 -0.005258 0.019352 1.978543 1.757549 0.028425 0.002776 2.707193 -0.102979 1.470886 -0.000006 16 C -2.130113 3.372930 9.655712 0.246102 37.678307 0.34726534E+03 0.77730719E+04 10.329545 6.478434 -0.238552 1.950331 0.999002 25.448584 73.056451 0.603761 0.453221 -1.034558 -0.001990 -0.002924 -0.014608 0.015030 0.045616 -0.005735 -0.012134 0.019221 -0.028419 -0.042938 -0.010746 0.053684 15.065572 9.219735 -1.565086 7.163661 7.096462 -0.094719 28.880519 0.000001 17 C -1.751086 3.353204 11.079642 0.039044 41.151677 0.41774358E+03 0.96724324E+04 10.455635 6.825528 -0.078548 1.984036 0.999201 26.762134 75.046521 0.632537 0.418210 -1.068689 0.006266 -0.001525 0.013553 0.015009 -0.004108 0.006335 0.001492 0.003346 0.048077 -0.013283 -0.004418 0.017701 14.662482 9.523330 -2.386277 6.296690 8.378486 0.163426 26.085629 0.000002 18 C -0.935152 2.338484 11.573631 -0.123080 35.595233 0.42470471E+03 0.99391444E+04 9.441240 6.869158 0.039996 1.984126 0.999595 29.405021 84.689892 0.628193 0.416631 -1.062724 0.001961 0.010121 0.021096 0.023480 -0.010828 -0.010174 0.014439 -0.014454 -0.032017 -0.019249 -0.007375 0.026624 11.769580 8.705276 -2.549025 4.688436 8.050612 -0.320381 18.552850 0.000000 19 C -2.195498 4.335796 11.937754 -0.120878 34.790703 0.42168232E+03 0.98520113E+04 9.307426 6.856117 0.049039 1.988090 0.999603 29.335112 84.451966 0.627140 0.418025 -1.061707 0.010146 -0.010886 0.020528 0.025354 -0.016334 0.000620 -0.009818 -0.010466 -0.067320 -0.025177 -0.004534 0.029712 11.461654 7.861349 -1.850698 3.561362 7.723143 1.158652 18.800471 -0.000002 20 C -2.386451 4.626807 2.567499 0.250732 37.510568 0.34417700E+03 0.77014245E+04 10.356463 6.484433 -0.295935 1.935139 0.998739 25.441043 73.478978 0.597480 0.458135 -1.029808 -0.000844 -0.010781 0.009884 0.014651 0.045100 0.025985 0.000754 0.069479 -0.022345 -0.055875 -0.012271 0.068145 15.056010 7.846865 0.587575 -5.305236 10.501098 -8.050940 26.820066 -0.000000 21 C -2.182930 5.221329 1.240254 0.043601 42.232154 0.41855877E+03 0.97044998E+04 10.665619 6.853331 -0.108340 1.976853 0.999233 26.766179 75.323415 0.627785 0.420802 -1.066108 0.002363 0.004980 -0.012741 0.013883 -0.000341 -0.005846 -0.008605 -0.030212 0.030788 -0.021443 0.002315 0.019128 14.990353 11.506666 -0.138963 -5.162468 9.056741 -7.231836 24.407652 0.000001 22 C 8.658442 6.027445 0.705876 -0.118995 35.820197 0.43463580E+03 0.10249061E+05 9.548543 6.995892 0.008973 1.976055 0.999517 29.597137 86.075392 0.615114 0.422272 -1.057239 0.015754 0.008042 -0.020066 0.026748 -0.005376 -0.012251 0.013528 0.015105 -0.045369 -0.024755 0.000934 0.023822 11.704825 10.332760 -0.919053 -2.360229 7.857459 -5.212691 16.924257 0.000000 23 C -1.011985 5.010437 0.519465 -0.121313 35.861363 0.42004623E+03 0.98152401E+04 9.507854 6.838312 0.087950 2.002066 0.999642 29.366545 84.858596 0.627871 0.417476 -1.060866 -0.009274 0.009432 -0.020813 0.024661 -0.018914 0.010985 0.001068 0.007196 -0.041069 -0.021614 -0.006006 0.027620 11.878318 11.030906 -0.420485 -4.398437 7.404196 -4.483297 17.199853 -0.000003 24 C -3.007953 8.651658 6.406321 0.245772 38.315657 0.34472174E+03 0.77036550E+04 10.445807 6.451938 -0.247177 1.948211 0.998944 25.419027 72.964727 0.605250 0.452838 -1.034550 -0.014270 -0.006022 0.001703 0.015582 0.019172 0.010781 -0.008310 0.007277 0.176672 -0.050573 -0.010054 0.060627 15.472101 21.542647 11.718975 -0.795451 19.344617 -0.230599 5.529041 -0.000002 25 C -1.855950 9.562511 6.314358 0.051796 42.245261 0.40941617E+03 0.94374534E+04 10.669356 6.771119 -0.093864 1.984384 0.999299 26.535563 74.385290 0.632746 0.419940 -1.066972 0.012107 0.007899 -0.001101 0.014497 0.010610 -0.005769 0.006182 0.010093 -0.010392 -0.015698 0.002042 0.013655 15.363653 21.161231 9.243006 -0.535341 19.450467 -0.776249 5.479261 -0.000002 26 C 1.992955 -0.721062 6.167715 -0.126523 38.166158 0.43829879E+03 0.10364906E+05 9.958985 7.021660 0.007310 1.969617 0.999635 29.925815 87.368767 0.614003 0.421833 -1.056722 0.023763 0.001381 0.006678 0.024722 -0.016735 0.000349 0.005576 0.019278 -0.002292 -0.020227 0.000224 0.020002 12.764648 16.246294 5.333928 -0.417519 16.896677 -0.701584 5.150972 -0.000010 27 C -0.568080 9.050078 6.354126 -0.118975 36.225418 0.42167646E+03 0.98602573E+04 9.596191 6.868825 0.016573 1.978348 0.999522 29.371419 84.828760 0.624281 0.419582 -1.059815 0.005465 0.023251 -0.008400 0.025318 -0.014116 0.000080 0.000435 -0.050188 0.025522 -0.033046 0.008498 0.024548 12.134936 17.784069 5.034473 -0.361210 13.634459 -0.570486 4.986280 -0.000010 28 C 4.654096 5.787048 2.771681 0.246102 37.678312 0.34726536E+03 0.77730724E+04 10.329546 6.478434 -0.238552 1.950331 0.999002 25.448585 73.056454 0.603761 0.453221 -1.034558 0.001990 0.002924 0.014608 0.015030 0.045616 -0.005735 -0.012134 0.019221 -0.028420 -0.042938 -0.010746 0.053684 15.065573 9.219736 -1.565086 7.163662 7.096463 -0.094720 28.880522 0.000001 29 C 4.275069 5.806774 1.347751 0.039045 41.151688 0.41774367E+03 0.96724352E+04 10.455637 6.825529 -0.078549 1.984036 0.999201 26.762137 75.046533 0.632537 0.418210 -1.068689 -0.006266 0.001525 -0.013553 0.015009 -0.004108 0.006335 0.001492 0.003346 0.048077 -0.013283 -0.004418 0.017701 14.662486 9.523332 -2.386277 6.296693 8.378487 0.163425 26.085638 0.000002 30 C 3.459135 6.821494 0.853762 -0.123079 35.595228 0.42470464E+03 0.99391422E+04 9.441239 6.869157 0.039997 1.984126 0.999595 29.405017 84.689874 0.628193 0.416631 -1.062724 -0.001961 -0.010121 -0.021096 0.023480 -0.010828 -0.010174 0.014439 -0.014454 -0.032017 -0.019249 -0.007375 0.026624 11.769579 8.705275 -2.549024 4.688438 8.050611 -0.320383 18.552850 0.000000 31 C 4.719481 4.824182 0.489639 -0.120877 34.790696 0.42168226E+03 0.98520091E+04 9.307423 6.856116 0.049040 1.988090 0.999603 29.335106 84.451932 0.627140 0.418025 -1.061707 -0.010146 0.010886 -0.020528 0.025354 -0.016334 0.000620 -0.009818 -0.010466 -0.067320 -0.025177 -0.004534 0.029711 11.461651 7.861346 -1.850696 3.561359 7.723141 1.158654 18.800468 -0.000002 32 C 4.910434 4.533171 9.859894 0.250732 37.510580 0.34417711E+03 0.77014280E+04 10.356466 6.484434 -0.295936 1.935138 0.998739 25.441049 73.479004 0.597480 0.458135 -1.029808 0.000844 0.010781 -0.009884 0.014651 0.045100 0.025985 0.000754 0.069479 -0.022345 -0.055875 -0.012271 0.068146 15.056013 7.846867 0.587576 -5.305238 10.501100 -8.050941 26.820072 -0.000000 33 C 4.706913 3.938649 11.187139 0.043601 42.232198 0.41855923E+03 0.97045133E+04 10.665627 6.853336 -0.108341 1.976852 0.999233 26.766192 75.323465 0.627785 0.420803 -1.066108 -0.002363 -0.004980 0.012741 0.013883 -0.000341 -0.005846 -0.008605 -0.030212 0.030789 -0.021443 0.002315 0.019128 14.990365 11.506674 -0.138963 -5.162474 9.056747 -7.231843 24.407675 0.000001 34 C -6.134459 3.132533 11.721517 -0.118992 35.820113 0.43463458E+03 0.10249024E+05 9.548525 6.995879 0.008976 1.976056 0.999517 29.597098 86.075228 0.615115 0.422271 -1.057239 -0.015754 -0.008042 0.020066 0.026748 -0.005376 -0.012251 0.013528 0.015105 -0.045369 -0.024755 0.000933 0.023821 11.704802 10.332743 -0.919051 -2.360227 7.857443 -5.212678 16.924220 0.000000 35 C 3.535968 4.149541 11.907928 -0.121310 35.861283 0.42004512E+03 0.98152071E+04 9.507836 6.838300 0.087953 2.002067 0.999642 29.366510 84.858449 0.627872 0.417476 -1.060867 0.009274 -0.009433 0.020813 0.024661 -0.018914 0.010985 0.001068 0.007196 -0.041069 -0.021614 -0.006006 0.027620 11.878295 11.030886 -0.420487 -4.398423 7.404184 -4.483288 17.199816 -0.000003 36 C 5.531936 0.508320 6.021072 0.245772 38.315660 0.34472177E+03 0.77036560E+04 10.445808 6.451939 -0.247177 1.948211 0.998944 25.419029 72.964739 0.605250 0.452838 -1.034550 0.014270 0.006022 -0.001703 0.015582 0.019172 0.010781 -0.008310 0.007277 0.176672 -0.050573 -0.010054 0.060627 15.472102 21.542647 11.718975 -0.795451 19.344618 -0.230599 5.529041 -0.000002 37 C 4.379933 -0.402533 6.113035 0.051796 42.245283 0.40941642E+03 0.94374605E+04 10.669359 6.771121 -0.093864 1.984384 0.999299 26.535570 74.385312 0.632746 0.419940 -1.066972 -0.012107 -0.007899 0.001101 0.014497 0.010610 -0.005769 0.006182 0.010093 -0.010393 -0.015698 0.002042 0.013656 15.363658 21.161239 9.243011 -0.535341 19.450474 -0.776249 5.479262 -0.000002 38 C 0.531028 9.881040 6.259678 -0.126521 38.166096 0.43829797E+03 0.10364881E+05 9.958972 7.021651 0.007313 1.969618 0.999635 29.925789 87.368654 0.614004 0.421833 -1.056722 -0.023763 -0.001381 -0.006678 0.024722 -0.016735 0.000349 0.005576 0.019278 -0.002292 -0.020226 0.000224 0.020002 12.764630 16.246273 5.333916 -0.417518 16.896650 -0.701583 5.150966 -0.000010 39 C 3.092063 0.109900 6.073267 -0.118973 36.225369 0.42167579E+03 0.98602373E+04 9.596181 6.868818 0.016575 1.978349 0.999522 29.371398 84.828674 0.624282 0.419582 -1.059815 -0.005465 -0.023251 0.008400 0.025318 -0.014116 0.000080 0.000435 -0.050188 0.025521 -0.033046 0.008498 0.024548 12.134923 17.784045 5.034466 -0.361210 13.634447 -0.570485 4.986276 -0.000010 40 N -2.976209 4.264347 9.112510 -0.227764 33.807035 0.48419846E+03 0.11471854E+05 8.694216 7.062152 0.487857 2.157893 0.999815 28.199181 76.435573 0.669289 0.386262 -1.105410 0.091411 -0.163791 -0.115417 0.220238 0.086492 0.055900 -0.060206 0.105129 0.283009 -0.172444 0.049274 0.123170 10.380902 8.561515 -2.126113 3.689858 7.241577 -1.053868 15.339614 -0.000002 41 N -3.048561 3.905021 7.830749 -0.030512 31.513685 0.42343483E+03 0.97279680E+04 8.447790 6.684029 0.016481 2.052732 0.996727 25.966141 69.927568 0.673828 0.395659 -1.095794 0.087808 -0.078484 0.142205 0.184641 0.012726 -0.023848 0.037249 0.010439 -0.091561 -0.061543 0.028939 0.032604 10.427992 8.437410 -2.263679 3.636548 7.784117 -0.932145 15.062450 0.000001 42 N -2.278068 2.858409 7.618240 -0.111480 33.827741 0.45970084E+03 0.10767624E+05 8.725023 6.876517 0.289742 2.105367 0.999204 27.398188 74.214922 0.677904 0.385738 -1.104077 -0.022884 0.075375 0.166027 0.183766 0.013066 0.020970 -0.024835 0.015232 -0.084822 -0.049698 0.019157 0.030541 10.584288 7.605387 -1.578241 2.439399 7.819236 1.821429 16.328241 0.000000 43 N -1.682514 2.495290 8.761064 -0.304397 37.420066 0.53892532E+03 0.13140088E+05 9.273953 7.434666 0.351457 2.079370 0.999835 30.209368 83.589541 0.653147 0.384614 -1.104471 -0.162894 0.194686 -0.036815 0.256500 0.153002 0.030245 -0.022743 0.091352 0.415731 -0.232518 0.088296 0.144222 10.948003 7.964246 -1.791264 2.659445 7.684630 1.487718 17.195134 -0.000002 44 N -1.875938 3.456789 2.978349 -0.296889 36.759267 0.53938755E+03 0.13167341E+05 9.188967 7.467955 0.304429 2.065497 0.999855 30.257772 84.048487 0.647106 0.387734 -1.101141 -0.159773 0.156564 0.134478 0.261006 0.149793 0.054344 -0.101392 0.050778 0.283892 -0.237554 0.092158 0.145396 10.623049 7.243349 -1.076571 -2.296001 10.143315 -4.060835 14.482482 -0.000015 45 N -2.365719 3.310704 4.212513 -0.103950 33.631350 0.45067506E+03 0.10490913E+05 8.648295 6.772507 0.394878 2.140368 0.999458 27.179046 73.094740 0.689429 0.381651 -1.108403 -0.032219 0.137598 -0.120312 0.185597 0.015486 -0.012670 0.033062 0.042458 0.006405 -0.050928 0.023948 0.026980 10.531262 6.879581 -0.949963 -2.056543 10.410181 -4.572453 14.304025 -0.000002 46 N -3.116350 4.347338 4.508534 -0.037532 32.083624 0.42545197E+03 0.98059064E+04 8.590443 6.726371 -0.026430 2.039557 0.995983 26.150872 71.010240 0.666387 0.398788 -1.091410 0.066377 -0.008578 -0.164206 0.177322 0.002702 0.019090 -0.004412 0.004797 -0.166043 -0.059700 0.025224 0.034476 10.684229 7.851832 -0.878772 -3.756033 8.736772 -2.298559 15.464083 0.000002 47 N -3.152315 5.196981 3.491849 -0.223000 34.768380 0.49531616E+03 0.11824603E+05 8.934682 7.194414 0.360119 2.120084 0.999504 28.301279 77.485460 0.654730 0.391868 -1.099335 0.095879 -0.191147 0.030756 0.216046 0.103633 -0.001805 -0.034377 0.102953 0.308577 -0.170089 0.056547 0.113542 10.819002 7.900170 -0.739861 -3.883607 8.090684 -2.070170 16.466152 0.000004 48 N -2.894614 7.320809 6.330265 -0.229392 35.319222 0.49366205E+03 0.11757394E+05 8.985363 7.145414 0.424328 2.137452 0.999595 28.312263 77.041177 0.663084 0.387843 -1.103851 -0.200176 0.106569 0.019442 0.227608 0.155172 0.014151 -0.012932 -0.020329 0.186485 -0.188054 0.063629 0.124425 10.990727 11.913458 4.876219 -0.259533 15.627587 0.317827 5.431137 -0.000001 49 N -4.145951 6.875700 6.421855 -0.029350 31.747641 0.42218998E+03 0.96878438E+04 8.495741 6.669089 0.066731 2.073343 0.996667 25.786634 69.300284 0.675664 0.395054 -1.096710 0.066764 0.166634 -0.002783 0.179533 -0.032048 0.002877 0.004789 0.047929 0.099698 -0.056977 0.023383 0.033595 10.593593 11.195404 3.878378 -0.302435 15.078612 0.205991 5.506763 0.000002 50 N -4.979657 7.895641 6.550603 -0.103513 33.611544 0.45562571E+03 0.10636802E+05 8.659191 6.829079 0.361948 2.129679 0.999629 27.172996 73.220803 0.683527 0.383837 -1.106651 0.188089 0.022672 -0.017570 0.190263 0.003964 0.012548 0.003776 -0.078854 0.105699 -0.058866 0.020826 0.038039 10.471700 14.321105 3.596348 -0.465863 11.825381 0.203798 5.268613 -0.000000 51 N -4.282583 9.034356 6.537803 -0.321713 39.663503 0.56965730E+03 0.14095385E+05 9.654553 7.662413 0.271625 2.041825 0.999778 30.970806 86.571678 0.640463 0.386499 -1.102177 0.092283 -0.259557 -0.012035 0.275737 0.180682 0.009851 -0.020852 0.161902 0.312103 -0.251474 0.105274 0.146201 11.473975 15.422344 3.714020 -0.648731 13.540528 0.294212 5.459053 -0.000007 52 N 5.500192 4.895631 3.314883 -0.227764 33.807036 0.48419846E+03 0.11471854E+05 8.694217 7.062152 0.487857 2.157892 0.999815 28.199181 76.435574 0.669289 0.386262 -1.105410 -0.091411 0.163791 0.115417 0.220238 0.086492 0.055900 -0.060205 0.105129 0.283009 -0.172444 0.049274 0.123170 10.380902 8.561515 -2.126113 3.689858 7.241577 -1.053868 15.339614 -0.000002 53 N 5.572544 5.254957 4.596644 -0.030512 31.513687 0.42343485E+03 0.97279685E+04 8.447790 6.684029 0.016481 2.052732 0.996727 25.966142 69.927569 0.673828 0.395659 -1.095794 -0.087808 0.078484 -0.142205 0.184641 0.012726 -0.023848 0.037249 0.010439 -0.091561 -0.061543 0.028939 0.032604 10.427993 8.437409 -2.263679 3.636548 7.784117 -0.932146 15.062452 0.000001 54 N 4.802051 6.301569 4.809153 -0.111480 33.827740 0.45970082E+03 0.10767624E+05 8.725023 6.876516 0.289742 2.105367 0.999204 27.398188 74.214919 0.677905 0.385738 -1.104077 0.022884 -0.075375 -0.166027 0.183766 0.013066 0.020970 -0.024835 0.015232 -0.084822 -0.049698 0.019157 0.030541 10.584288 7.605387 -1.578240 2.439399 7.819236 1.821429 16.328240 0.000000 55 N 4.206497 6.664688 3.666329 -0.304397 37.420068 0.53892534E+03 0.13140088E+05 9.273953 7.434666 0.351458 2.079370 0.999835 30.209369 83.589544 0.653147 0.384614 -1.104471 0.162894 -0.194686 0.036815 0.256501 0.153002 0.030245 -0.022743 0.091352 0.415730 -0.232518 0.088296 0.144222 10.948004 7.964246 -1.791264 2.659446 7.684631 1.487718 17.195135 -0.000002 56 N 4.399921 5.703189 9.449044 -0.296889 36.759266 0.53938755E+03 0.13167340E+05 9.188966 7.467954 0.304429 2.065497 0.999855 30.257774 84.048490 0.647106 0.387734 -1.101141 0.159773 -0.156564 -0.134478 0.261006 0.149793 0.054344 -0.101392 0.050778 0.283892 -0.237554 0.092158 0.145396 10.623047 7.243348 -1.076571 -2.296000 10.143314 -4.060834 14.482480 -0.000015 57 N 4.889702 5.849274 8.214880 -0.103950 33.631348 0.45067503E+03 0.10490912E+05 8.648295 6.772507 0.394878 2.140368 0.999458 27.179045 73.094734 0.689429 0.381651 -1.108403 0.032219 -0.137598 0.120313 0.185597 0.015486 -0.012670 0.033062 0.042458 0.006405 -0.050928 0.023948 0.026980 10.531261 6.879580 -0.949963 -2.056543 10.410180 -4.572452 14.304024 -0.000001 58 N 5.640333 4.812640 7.918859 -0.037532 32.083620 0.42545187E+03 0.98059034E+04 8.590442 6.726370 -0.026429 2.039557 0.995983 26.150870 71.010234 0.666387 0.398788 -1.091410 -0.066377 0.008578 0.164206 0.177322 0.002702 0.019090 -0.004412 0.004797 -0.166043 -0.059700 0.025224 0.034476 10.684229 7.851832 -0.878772 -3.756034 8.736771 -2.298558 15.464083 0.000002 59 N 5.676298 3.962997 8.935544 -0.222999 34.768380 0.49531615E+03 0.11824603E+05 8.934682 7.194414 0.360119 2.120084 0.999504 28.301279 77.485460 0.654730 0.391868 -1.099335 -0.095879 0.191147 -0.030756 0.216046 0.103633 -0.001805 -0.034377 0.102954 0.308577 -0.170089 0.056547 0.113542 10.819002 7.900170 -0.739861 -3.883608 8.090683 -2.070170 16.466153 0.000004 60 N 5.418597 1.839169 6.097128 -0.229392 35.319228 0.49366216E+03 0.11757397E+05 8.985364 7.145415 0.424327 2.137452 0.999595 28.312266 77.041189 0.663084 0.387843 -1.103851 0.200176 -0.106569 -0.019442 0.227608 0.155172 0.014151 -0.012932 -0.020329 0.186485 -0.188054 0.063629 0.124425 10.990729 11.913459 4.876219 -0.259533 15.627590 0.317828 5.431137 -0.000002 61 N 6.669934 2.284278 6.005538 -0.029350 31.747639 0.42218996E+03 0.96878430E+04 8.495740 6.669089 0.066731 2.073344 0.996667 25.786634 69.300280 0.675664 0.395054 -1.096710 -0.066764 -0.166634 0.002783 0.179533 -0.032048 0.002877 0.004789 0.047929 0.099698 -0.056977 0.023383 0.033595 10.593591 11.195401 3.878376 -0.302435 15.078610 0.205992 5.506763 0.000002 62 N 7.503640 1.264337 5.876790 -0.103513 33.611546 0.45562573E+03 0.10636802E+05 8.659192 6.829080 0.361948 2.129679 0.999629 27.172996 73.220807 0.683527 0.383838 -1.106651 -0.188089 -0.022672 0.017570 0.190263 0.003964 0.012548 0.003776 -0.078854 0.105699 -0.058866 0.020826 0.038039 10.471701 14.321107 3.596348 -0.465863 11.825382 0.203798 5.268613 -0.000000 63 N 6.806566 0.125622 5.889590 -0.321713 39.663505 0.56965735E+03 0.14095387E+05 9.654553 7.662413 0.271625 2.041825 0.999778 30.970807 86.571683 0.640463 0.386499 -1.102177 -0.092283 0.259557 0.012035 0.275737 0.180682 0.009851 -0.020852 0.161902 0.312103 -0.251474 0.105274 0.146201 11.473975 15.422344 3.714019 -0.648731 13.540528 0.294212 5.459053 -0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000162 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= 177479 The rms potential error without charges in kcal/mol is= 5.51062 The rms potential error with partial charges in kcal/mol is= 1.71105 The RRMSE value at monopole order= 0.31050 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.70139 The RRMSE value at monopole order with cloud penetration is= 0.30875 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57717 The RRMSE value at dipole order= 0.10474 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56442 The RRMSE value at dipole order with cloud penetration= 0.10242 ****************************************************** 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.