108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.106900 0.000000 0.000000 }, { 5.053462 11.613019 0.000000 }, { 5.053452 2.485003 11.764328 }] Co 17.390244 9.180163 10.406489 0.945609 Co 4.757018 3.592640 3.892581 1.005089 Co 12.336797 11.966870 7.240003 0.945741 Co 9.810468 3.456371 1.989583 1.005167 Co 2.823570 4.917859 1.357839 0.945611 Co 15.456796 10.505382 7.871747 1.005089 Co 7.877017 2.131152 4.524325 0.945744 Co 10.403346 10.641651 9.774745 1.005164 H 8.894077 5.569465 7.157417 0.126637 H 9.071960 7.201775 8.771483 0.091574 H 15.272544 7.395934 9.140883 0.088787 H 14.970346 5.860949 7.443290 0.136522 H 9.921954 10.180708 6.446852 0.083372 H 8.297777 11.708619 5.713934 0.152536 H 8.725300 12.718690 6.872720 0.157802 H 8.894076 3.964549 10.489075 0.126602 H 9.071955 2.332239 8.875009 0.092974 H 5.165638 2.138080 8.505609 0.088621 H 14.970344 3.673065 10.203202 0.136493 H 14.975405 10.966325 11.199640 0.083125 H 8.297772 6.953411 0.168230 0.152352 H 13.778745 8.428343 10.773772 0.157219 H 11.319737 8.528557 4.606911 0.126637 H 11.141854 6.896247 2.992845 0.091574 H 4.941270 6.702088 2.623445 0.088788 H 5.243468 8.237073 4.321038 0.136523 H 10.291860 3.917314 5.317476 0.083372 H 11.916037 2.389403 6.050394 0.152536 H 11.488514 1.379332 4.891608 0.157802 H 11.319738 10.133473 1.275253 0.126602 H 11.141859 11.765783 2.889319 0.092974 H 15.048176 11.959942 3.258719 0.088621 H 5.243470 10.424957 1.561126 0.136493 H 5.238409 3.131697 0.564688 0.083126 H 11.916042 7.144611 11.596098 0.152351 H 6.435069 5.669679 0.990556 0.157218 C 6.683697 4.529119 5.992749 0.596139 C 6.858548 5.547587 7.086831 0.020086 C 8.108772 5.955487 7.527993 -0.156476 C 8.205799 6.914763 8.506786 0.091286 C 16.040668 7.041119 8.709132 0.085099 C 5.740725 6.114035 7.706811 -0.147581 C 8.323042 10.355577 7.807984 0.605853 C 9.568213 10.890082 7.056244 0.116615 C 9.066912 12.028647 6.250387 -0.397428 C 10.072549 12.696928 5.296300 0.672607 C 6.683698 5.004895 11.653743 0.595169 C 6.858546 3.986427 10.559661 0.019959 C 8.108769 3.578527 10.118499 -0.155197 C 8.205794 2.619251 9.139706 0.088152 C 5.933763 2.492895 8.937360 0.083936 C 5.740722 3.419979 9.939681 -0.146804 C 13.376493 10.791456 9.838508 0.605994 C 14.621662 10.256951 10.590248 0.117628 C 14.120359 9.118386 11.396105 -0.397803 C 10.072543 5.965102 0.585864 0.675151 C 13.530117 9.568903 5.771579 0.596139 C 13.355266 8.550435 4.677497 0.020087 C 12.105042 8.142535 4.236335 -0.156476 C 12.008015 7.183259 3.257542 0.091287 C 4.173146 7.056903 3.055196 0.085100 C 14.473089 7.983987 4.057517 -0.147582 C 11.890772 3.742445 3.956344 0.605853 C 10.645601 3.207940 4.708084 0.116615 C 11.146902 2.069375 5.513941 -0.397428 C 10.141265 1.401094 6.468028 0.672606 C 13.530116 9.093127 0.110585 0.595169 C 13.355268 10.111595 1.204667 0.019960 C 12.105045 10.519495 1.645829 -0.155197 C 12.008020 11.478771 2.624622 0.088152 C 14.280051 11.605127 2.826968 0.083936 C 14.473092 10.678043 1.824647 -0.146805 C 6.837321 3.306566 1.925820 0.605994 C 5.592152 3.841071 1.174080 0.117629 C 6.093455 4.979636 0.368223 -0.397802 C 10.141271 8.132920 11.178464 0.675151 N 7.135479 7.471677 9.109119 -0.247169 N 7.135473 2.062337 8.537373 -0.245649 N 13.078335 6.626345 2.655209 -0.247173 N 13.078341 12.035685 3.226955 -0.245650 O 7.680237 3.831443 5.709228 -0.541652 O 5.526457 4.470044 5.482177 -0.570508 O 8.510020 10.119956 9.011475 -0.598231 O 7.268893 10.088329 7.191534 -0.554786 O 10.585978 11.290429 7.959744 -0.613088 O 4.452091 1.663100 4.349272 -0.561198 O 6.260215 1.235796 5.615114 -0.587673 O 2.626787 3.217568 0.172936 -0.541652 O 10.579906 2.578967 0.399987 -0.569751 O 13.563471 11.027077 8.635017 -0.599233 O 12.322343 11.058704 10.454958 -0.554016 O 15.639427 9.856604 9.686748 -0.613102 O 9.505545 5.385911 1.532892 -0.562370 O 11.313670 5.813215 0.267050 -0.588524 O 12.533577 10.266579 6.055100 -0.541652 O 14.687357 9.627978 6.282151 -0.570508 O 11.703794 3.978066 2.752853 -0.598234 O 12.944921 4.009693 4.572794 -0.554784 O 9.627836 2.807593 3.804584 -0.613092 O 15.761723 12.434922 7.415056 -0.561197 O 13.953599 12.862226 6.149214 -0.587673 O 17.587027 10.880454 11.591392 -0.541648 O 9.633908 11.519055 11.364341 -0.569752 O 6.650343 3.070945 3.129311 -0.599236 O 7.891471 3.039318 1.309370 -0.554015 O 4.574387 4.241418 2.077580 -0.613107 O 10.708269 8.712111 10.231436 -0.562371 O 8.900144 8.284807 11.497278 -0.588525 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 Co 17.390244 9.180163 10.406489 0.945609 82.747099 0.15755858E+04 0.47863046E+05 15.787497 13.182477 0.652926 2.088684 0.993081 45.571993 120.196043 0.487489 0.413603 -1.138295 0.012556 0.058104 0.061485 0.085523 0.016192 0.032312 -0.071490 0.109845 -0.176074 -0.121604 0.030364 0.091240 18.540016 17.502517 0.988690 1.561289 18.498377 -0.352757 19.619153 2.823538 2 Co 4.757018 3.592640 3.892581 1.005089 96.164443 0.20380941E+04 0.65257069E+05 15.693068 13.579737 0.599333 2.080959 0.996963 44.052348 114.795039 0.563784 0.339305 -1.210190 -0.053065 0.005824 0.033340 0.062940 0.034564 -0.012246 0.030062 -0.109717 0.111715 -0.086849 0.018112 0.068737 17.696149 19.584883 -1.874261 1.885511 13.936026 -3.529954 19.567539 2.794353 3 Co 12.336797 11.966870 7.240003 0.945741 82.767178 0.15758486E+04 0.47869411E+05 15.785551 13.180038 0.656897 2.089968 0.992998 45.559213 120.130693 0.487767 0.413381 -1.138533 0.012611 -0.058218 -0.061708 0.085769 -0.016574 -0.031510 -0.071524 0.110358 -0.174348 -0.121361 0.030437 0.090924 18.538444 17.505100 -0.989151 -1.559050 18.494911 -0.352486 19.615323 2.821253 4 Co 9.810468 3.456371 1.989583 1.005167 96.135756 0.20374141E+04 0.65227526E+05 15.687685 13.575605 0.602323 2.081907 0.996973 44.045492 114.756956 0.564007 0.339211 -1.210316 -0.053101 -0.005464 -0.032446 0.062468 -0.034178 0.012182 0.029107 -0.109934 0.113227 -0.086834 0.018954 0.067880 17.689540 19.572702 1.872461 -1.887089 13.932330 -3.529945 19.563589 2.795382 5 Co 2.823570 4.917859 1.357839 0.945611 82.747055 0.15755843E+04 0.47862976E+05 15.787478 13.182460 0.652923 2.088684 0.993081 45.571901 120.195672 0.487490 0.413602 -1.138295 -0.012558 -0.058105 -0.061486 0.085525 0.016160 0.032322 -0.071523 0.109802 -0.176088 -0.121625 0.030401 0.091224 18.539996 17.502498 0.988687 1.561291 18.498359 -0.352754 19.619130 2.823533 6 Co 15.456796 10.505382 7.871747 1.005089 96.164550 0.20380969E+04 0.65257193E+05 15.693094 13.579759 0.599321 2.080955 0.996963 44.052367 114.795189 0.563783 0.339305 -1.210189 0.053065 -0.005824 -0.033340 0.062940 0.034563 -0.012244 0.030062 -0.109714 0.111718 -0.086848 0.018111 0.068737 17.696180 19.584925 -1.874265 1.885514 13.936046 -3.529959 19.567569 2.794354 7 Co 7.877017 2.131152 4.524325 0.945744 82.767218 0.15758493E+04 0.47869428E+05 15.785540 13.180029 0.656903 2.089970 0.992998 45.559156 120.130428 0.487768 0.413380 -1.138534 -0.012609 0.058218 0.061707 0.085768 -0.016585 -0.031508 -0.071509 0.110373 -0.174345 -0.121350 0.030420 0.090931 18.538432 17.505089 -0.989149 -1.559049 18.494899 -0.352485 19.615308 2.821253 8 Co 10.403346 10.641651 9.774745 1.005164 96.135983 0.20374202E+04 0.65227780E+05 15.687721 13.575635 0.602317 2.081905 0.996973 44.045550 114.757223 0.564005 0.339212 -1.210316 0.053100 0.005464 0.032446 0.062468 -0.034178 0.012182 0.029108 -0.109940 0.113224 -0.086835 0.018954 0.067882 17.689582 19.572753 1.872467 -1.887093 13.932362 -3.529954 19.563631 2.795381 9 H 8.894077 5.569465 7.157417 0.126637 1.059612 0.77870748E+01 0.74863008E+02 1.621354 1.558575 -1.031394 2.389978 0.998116 3.276220 8.664947 0.544629 1.169802 -0.735395 0.031644 -0.015949 -0.013946 0.038081 -0.003238 -0.000218 0.006632 0.025363 -0.020004 -0.014957 -0.001516 0.016473 1.624669 1.798808 -0.260157 -0.296287 1.551989 0.245536 1.523211 0.000357 10 H 9.071960 7.201775 8.771483 0.091574 1.181736 0.88044516E+01 0.88141177E+02 1.813073 1.708243 -1.035038 2.375113 0.996984 3.594180 10.015491 0.492268 1.242878 -0.717283 0.044901 0.012669 0.009323 0.047576 -0.003405 -0.003304 0.006555 0.022415 -0.024085 -0.014179 -0.002325 0.016504 1.845923 2.216847 0.392764 0.360287 1.681961 0.218857 1.638961 -0.000156 11 H 15.272544 7.395934 9.140883 0.088787 1.155672 0.85335502E+01 0.85081553E+02 1.811328 1.699838 -1.028953 2.375920 0.997169 3.642531 10.253906 0.483820 1.269746 -0.710797 -0.040725 0.013591 0.020305 0.047493 0.000202 -0.001797 0.009111 0.035451 -0.010359 -0.020814 0.001213 0.019600 1.857553 2.003973 -0.406856 -0.419119 1.783321 0.338405 1.785364 0.000154 12 H 14.970346 5.860949 7.443290 0.136522 1.075696 0.81430105E+01 0.79409253E+02 1.671289 1.623963 -0.935797 2.446743 0.998856 3.230017 8.691066 0.517156 1.214503 -0.726288 -0.038029 -0.009468 -0.012969 0.041280 0.001413 -0.000551 0.006734 0.026162 -0.030034 -0.015899 -0.002264 0.018164 1.660358 1.950245 0.169897 0.251764 1.498712 0.146269 1.532118 0.000291 13 H 9.921954 10.180708 6.446852 0.083372 1.216472 0.98929066E+01 0.10204449E+03 1.864123 1.819682 -0.939877 2.415896 0.996803 3.732665 10.584639 0.473088 1.255158 -0.714972 0.025592 -0.026455 -0.030725 0.047946 -0.004927 0.008449 0.003344 -0.008045 0.013141 -0.013225 0.004117 0.009108 1.878494 1.811290 -0.262882 -0.299161 1.984114 0.320968 1.840079 0.001589 14 H 8.297777 11.708619 5.713934 0.152536 1.196992 0.95282397E+01 0.97504841E+02 1.849704 1.790913 -1.398928 2.223776 0.993607 3.611212 10.247730 0.474160 1.262315 -0.712929 -0.019953 -0.013359 -0.015387 0.028519 0.000530 0.008000 0.008191 0.003593 0.012245 -0.010775 -0.002360 0.013135 1.877218 2.231321 0.169031 0.330184 1.645754 -0.027667 1.754578 0.000733 15 H 8.725300 12.718690 6.872720 0.157802 0.946048 0.75698464E+01 0.73815326E+02 1.649019 1.653317 -0.969807 2.439503 0.996346 3.427026 9.785215 0.463863 1.354118 -0.694059 -0.009350 0.012856 0.021679 0.026882 -0.003869 -0.004860 0.003965 -0.012898 0.014378 -0.010856 0.000453 0.010403 1.642960 1.604516 -0.131171 -0.052246 1.695670 0.176561 1.628695 0.000036 16 H 8.894076 3.964549 10.489075 0.126602 1.061334 0.78033154E+01 0.75071009E+02 1.624429 1.561238 -1.039729 2.386567 0.998061 3.278759 8.679486 0.543529 1.171359 -0.735026 0.031482 0.016240 0.014107 0.038129 0.003080 0.000099 0.006487 0.025496 -0.020607 -0.014866 -0.001718 0.016584 1.627843 1.802664 0.261206 0.297437 1.554870 0.246444 1.525993 0.000357 17 H 9.071955 2.332239 8.875009 0.092974 1.176321 0.87575616E+01 0.87568289E+02 1.808817 1.704738 -1.042303 2.372916 0.996934 3.586502 9.993224 0.492242 1.244410 -0.716951 0.044468 -0.012498 -0.009299 0.047118 0.003274 0.003294 0.006463 0.022078 -0.024232 -0.014025 -0.002293 0.016318 1.841406 2.210379 -0.390928 -0.358601 1.678320 0.217920 1.635517 -0.000154 18 H 5.165638 2.138080 8.505609 0.088621 1.155430 0.85323103E+01 0.85068996E+02 1.811367 1.699960 -1.020188 2.379867 0.997284 3.642809 10.255817 0.483682 1.270112 -0.710722 -0.040982 -0.013650 -0.020330 0.047740 -0.000123 0.001806 0.009098 0.034994 -0.010461 -0.020616 0.001222 0.019394 1.857560 2.003897 0.406692 0.418927 1.783398 0.338288 1.785385 0.000153 19 H 14.970344 3.673065 10.203202 0.136493 1.074359 0.81283366E+01 0.79219343E+02 1.668870 1.621648 -0.929888 2.449513 0.998906 3.227609 8.678057 0.518005 1.213230 -0.726580 -0.038083 0.009394 0.013079 0.041348 -0.001485 0.000659 0.006813 0.026207 -0.029850 -0.015977 -0.002189 0.018165 1.657955 1.947407 -0.169630 -0.251292 1.496568 0.145895 1.529889 0.000291 20 H 14.975405 10.966325 11.199640 0.083125 1.220504 0.99346991E+01 0.10258952E+03 1.868459 1.823647 -0.940722 2.415329 0.996842 3.740111 10.613640 0.472498 1.255330 -0.714906 0.025663 0.026546 0.030627 0.047972 0.004987 -0.008533 0.003350 -0.008311 0.013565 -0.013421 0.004180 0.009241 1.882951 1.815465 0.263873 0.300367 1.988972 0.322300 1.844416 0.001590 21 H 8.297772 6.953411 0.168230 0.152352 1.193311 0.94899800E+01 0.97004873E+02 1.845267 1.786839 -1.387951 2.228826 0.993676 3.604702 10.219822 0.474942 1.261644 -0.713103 -0.020195 0.013267 0.015449 0.028680 -0.000349 -0.008004 0.008086 0.003293 0.012230 -0.010757 -0.002234 0.012991 1.872612 2.225187 -0.168331 -0.329016 1.642129 -0.027390 1.750520 0.000733 22 H 13.778745 8.428343 10.773772 0.157219 0.948651 0.75967076E+01 0.74139364E+02 1.651581 1.655838 -0.972142 2.438225 0.996319 3.432277 9.802796 0.463704 1.353447 -0.694178 -0.009522 -0.013077 -0.021837 0.027176 0.003628 0.004828 0.003896 -0.012631 0.014586 -0.010677 0.000463 0.010214 1.645520 1.607105 0.131550 0.052462 1.698359 0.176825 1.631096 0.000036 23 H 11.319737 8.528557 4.606911 0.126637 1.059610 0.77870612E+01 0.74862845E+02 1.621353 1.558574 -1.031395 2.389978 0.998116 3.276217 8.664937 0.544629 1.169802 -0.735395 -0.031644 0.015949 0.013946 0.038081 -0.003238 -0.000218 0.006632 0.025363 -0.020004 -0.014957 -0.001516 0.016473 1.624668 1.798806 -0.260157 -0.296286 1.551988 0.245535 1.523210 0.000357 24 H 11.141854 6.896247 2.992845 0.091574 1.181736 0.88044446E+01 0.88141088E+02 1.813073 1.708243 -1.035038 2.375113 0.996984 3.594178 10.015484 0.492268 1.242878 -0.717283 -0.044901 -0.012669 -0.009323 0.047576 -0.003405 -0.003304 0.006555 0.022415 -0.024085 -0.014179 -0.002325 0.016504 1.845922 2.216846 0.392764 0.360287 1.681960 0.218857 1.638960 -0.000156 25 H 4.941270 6.702088 2.623445 0.088788 1.155671 0.85335395E+01 0.85081422E+02 1.811327 1.699837 -1.028955 2.375920 0.997169 3.642529 10.253900 0.483820 1.269746 -0.710797 0.040725 -0.013591 -0.020305 0.047493 0.000202 -0.001797 0.009111 0.035451 -0.010359 -0.020813 0.001213 0.019600 1.857551 2.003971 -0.406856 -0.419119 1.783319 0.338405 1.785363 0.000154 26 H 5.243468 8.237073 4.321038 0.136523 1.075695 0.81429979E+01 0.79409097E+02 1.671288 1.623961 -0.935797 2.446743 0.998856 3.230015 8.691058 0.517156 1.214502 -0.726288 0.038029 0.009468 0.012969 0.041281 0.001413 -0.000551 0.006734 0.026162 -0.030034 -0.015899 -0.002264 0.018164 1.660356 1.950242 0.169897 0.251763 1.498711 0.146269 1.532116 0.000291 27 H 10.291860 3.917314 5.317476 0.083372 1.216471 0.98928956E+01 0.10204435E+03 1.864123 1.819681 -0.939876 2.415896 0.996803 3.732663 10.584633 0.473088 1.255158 -0.714972 -0.025592 0.026455 0.030726 0.047947 -0.004927 0.008449 0.003344 -0.008045 0.013141 -0.013225 0.004117 0.009108 1.878493 1.811289 -0.262882 -0.299161 1.984113 0.320968 1.840079 0.001588 28 H 11.916037 2.389403 6.050394 0.152536 1.196992 0.95282460E+01 0.97504916E+02 1.849704 1.790914 -1.398929 2.223775 0.993607 3.611213 10.247732 0.474160 1.262315 -0.712929 0.019953 0.013359 0.015387 0.028519 0.000530 0.008000 0.008191 0.003593 0.012245 -0.010775 -0.002361 0.013135 1.877218 2.231322 0.169031 0.330184 1.645754 -0.027667 1.754578 0.000733 29 H 11.488514 1.379332 4.891608 0.157802 0.946047 0.75698420E+01 0.73815274E+02 1.649019 1.653317 -0.969805 2.439504 0.996346 3.427025 9.785212 0.463863 1.354118 -0.694059 0.009350 -0.012856 -0.021679 0.026882 -0.003869 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0.94899819E+01 0.97004887E+02 1.845266 1.786839 -1.387950 2.228826 0.993676 3.604702 10.219818 0.474943 1.261643 -0.713103 0.020195 -0.013267 -0.015449 0.028680 -0.000349 -0.008004 0.008086 0.003293 0.012230 -0.010757 -0.002234 0.012991 1.872612 2.225187 -0.168331 -0.329016 1.642129 -0.027390 1.750520 0.000733 36 H 6.435069 5.669679 0.990556 0.157218 0.948651 0.75967057E+01 0.74139329E+02 1.651580 1.655837 -0.972139 2.438226 0.996319 3.432276 9.802787 0.463705 1.353446 -0.694178 0.009522 0.013077 0.021837 0.027176 0.003628 0.004828 0.003896 -0.012631 0.014586 -0.010677 0.000463 0.010214 1.645519 1.607104 0.131550 0.052462 1.698358 0.176825 1.631096 0.000036 37 C 6.683697 4.529119 5.992749 0.596139 23.446301 0.24895588E+03 0.51546768E+04 7.576713 5.616590 -0.078610 2.035495 0.999264 22.290489 62.610095 0.622548 0.475176 -1.017036 -0.016749 -0.043980 -0.049975 0.068646 0.029643 -0.038699 -0.075299 -0.032994 0.038156 -0.065212 -0.039852 0.105064 8.912306 8.427675 -1.166332 1.215615 9.002480 4.347881 9.306763 -0.005453 38 C 6.858548 5.547587 7.086831 0.020086 34.234812 0.43668175E+03 0.10218052E+05 9.248978 7.003905 -0.082724 1.985563 0.999222 26.913171 75.733872 0.621379 0.421257 -1.067333 0.006779 0.031666 0.032242 0.045697 -0.011494 0.004200 -0.029108 -0.008223 -0.017351 -0.029779 -0.004449 0.034227 10.969403 8.633918 0.408777 0.767613 11.998172 7.227189 12.276119 -0.006749 39 C 8.108772 5.955487 7.527993 -0.156476 31.030457 0.43709552E+03 0.10276312E+05 8.523909 6.958885 0.119907 2.007728 0.999715 29.394844 84.141739 0.627063 0.415465 -1.066223 -0.018436 -0.002356 -0.002756 0.018789 -0.013461 -0.012298 -0.013561 0.022581 -0.021614 -0.028639 0.006096 0.022542 9.311440 8.350519 0.812755 0.680166 10.149359 5.158439 9.434441 0.001804 40 C 8.205799 6.914763 8.506786 0.091286 25.739091 0.34378891E+03 0.76583211E+04 7.703709 6.293070 0.096419 2.049360 0.999178 26.304835 74.770219 0.636502 0.431981 -1.049454 -0.051137 0.014663 0.010187 0.054165 0.003583 0.006591 -0.041565 0.024385 -0.038813 -0.051804 0.019167 0.032637 8.412961 7.989146 0.597393 0.415163 9.116378 4.247173 8.133359 -0.009442 41 C 16.040668 7.041119 8.709132 0.085099 26.090248 0.35222856E+03 0.79029568E+04 7.803239 6.382546 0.058743 2.029946 0.999563 26.684388 76.403463 0.629429 0.433705 -1.047227 0.051799 0.005534 -0.001597 0.052119 -0.010211 -0.015582 -0.039012 0.037468 0.015368 -0.053633 0.017746 0.035887 8.571541 7.965942 -0.005108 0.094825 9.143421 4.332960 8.605260 -0.007787 42 C 5.740725 6.114035 7.706811 -0.147581 31.077192 0.44438177E+03 0.10502409E+05 8.590030 7.053140 0.139905 2.020788 0.999717 29.320859 84.452060 0.617353 0.419798 -1.062294 0.012905 0.006256 -0.014224 0.020199 0.006179 0.006392 -0.019707 0.028541 -0.036732 -0.031530 0.009610 0.021921 9.415942 8.044323 -0.411028 0.107407 10.167439 5.249774 10.036063 0.001457 43 C 8.323042 10.355577 7.807984 0.605853 22.818083 0.24569435E+03 0.50895130E+04 7.568137 5.672608 -0.248642 1.990357 0.998797 22.243303 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21.798970 0.24074106E+03 0.49575471E+04 7.360751 5.633706 0.025516 2.087549 0.999716 21.569954 61.006513 0.601617 0.494390 -1.004042 0.027866 0.017909 -0.022665 0.040137 -0.017418 -0.010069 0.068763 -0.085638 -0.009661 -0.052587 -0.043710 0.096296 8.481416 10.052304 0.654743 -0.105909 6.675762 -3.442943 8.716181 -0.001399 47 C 6.683698 5.004895 11.653743 0.595169 23.454634 0.24906348E+03 0.51573262E+04 7.577105 5.616822 -0.082817 2.034420 0.999245 22.297264 62.626312 0.622715 0.475010 -1.017151 -0.016540 0.044330 0.049878 0.068750 -0.030436 0.038607 -0.075502 -0.033766 0.038572 -0.064974 -0.040726 0.105700 8.912705 8.427954 1.166184 -1.216023 9.002823 4.347957 9.307339 -0.005443 48 C 6.858546 3.986427 10.559661 0.019959 34.260074 0.43702580E+03 0.10228435E+05 9.255160 7.007922 -0.086145 1.984305 0.999233 26.922080 75.775302 0.621014 0.421408 -1.067204 0.006791 -0.030885 -0.032174 0.045113 0.011256 -0.004946 -0.028949 -0.007935 -0.018223 -0.029594 -0.004588 0.034182 10.977632 8.638222 -0.409619 -0.768677 12.008154 7.234566 12.286521 -0.006750 49 C 8.108769 3.578527 10.118499 -0.155197 30.977333 0.43607963E+03 0.10246314E+05 8.512744 6.949105 0.123620 2.009169 0.999731 29.365139 84.027573 0.627742 0.415263 -1.066368 -0.017963 0.000942 0.002010 0.018100 0.013184 0.011898 -0.013146 0.023291 -0.022245 -0.028077 0.005447 0.022630 9.299375 8.341209 -0.808052 -0.675882 10.135114 5.151031 9.421803 0.001813 50 C 8.205794 2.619251 9.139706 0.088152 25.831440 0.34540423E+03 0.77038340E+04 7.724128 6.309698 0.070006 2.039797 0.999123 26.366139 75.007010 0.635340 0.432236 -1.049230 -0.052320 -0.015016 -0.010062 0.055354 -0.003501 -0.006881 -0.042622 0.023493 -0.038926 -0.052695 0.018735 0.033959 8.435778 8.004598 -0.595862 -0.413240 9.144939 4.262538 8.157796 -0.009450 51 C 5.933763 2.492895 8.937360 0.083936 26.132493 0.35298238E+03 0.79245730E+04 7.813356 6.390921 0.054543 2.028168 0.999549 26.714805 76.528046 0.628750 0.433915 -1.047038 0.051000 -0.005678 0.001827 0.051347 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5.771579 0.596139 23.446318 0.24895608E+03 0.51546820E+04 7.576717 5.616593 -0.078611 2.035494 0.999264 22.290501 62.610142 0.622548 0.475176 -1.017036 0.016749 0.043980 0.049975 0.068646 0.029643 -0.038699 -0.075298 -0.032995 0.038157 -0.065212 -0.039852 0.105064 8.912312 8.427679 -1.166332 1.215616 9.002486 4.347885 9.306769 -0.005453 58 C 13.355266 8.550435 4.677497 0.020087 34.234807 0.43668163E+03 0.10218049E+05 9.248978 7.003905 -0.082724 1.985563 0.999222 26.913167 75.733865 0.621378 0.421257 -1.067333 -0.006779 -0.031665 -0.032242 0.045697 -0.011494 0.004200 -0.029109 -0.008223 -0.017351 -0.029779 -0.004448 0.034228 10.969404 8.633917 0.408777 0.767614 11.998174 7.227191 12.276121 -0.006748 59 C 12.105042 8.142535 4.236335 -0.156476 31.030464 0.43709564E+03 0.10276316E+05 8.523910 6.958886 0.119907 2.007728 0.999715 29.394845 84.141742 0.627063 0.415465 -1.066223 0.018436 0.002356 0.002756 0.018789 -0.013461 -0.012298 -0.013561 0.022582 -0.021614 -0.028638 0.006096 0.022542 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0.029892 0.041602 8.787543 7.461996 -1.683188 1.825650 9.081588 -4.465276 9.819046 0.037854 101 O 13.953599 12.862226 6.149214 -0.587673 46.903997 0.74718851E+03 0.19570407E+05 10.463132 8.599514 -0.270734 1.941332 0.996059 29.693188 82.399574 0.630068 0.371150 -1.125638 0.017933 0.000087 -0.000481 0.017939 -0.002574 0.008275 0.029083 0.034727 -0.105474 -0.052333 0.016400 0.035933 11.821549 16.633735 0.560602 1.022574 8.452990 -2.206440 10.377923 0.053300 102 O 17.587027 10.880454 11.591392 -0.541648 39.186943 0.58390292E+03 0.14354601E+05 9.266981 7.566758 0.133586 2.092088 0.996505 27.907244 74.608122 0.677556 0.367714 -1.130200 0.020786 0.005752 -0.011873 0.024620 0.026816 0.044580 -0.041500 -0.020155 -0.040167 -0.078412 0.031899 0.046514 10.581918 10.565551 4.929026 2.759932 12.225041 4.121935 8.955163 0.032796 103 O 9.633908 11.519055 11.364341 -0.569752 38.307802 0.57272938E+03 0.13972349E+05 8.950322 7.378963 0.375493 2.163738 0.997638 27.913624 73.653518 0.704229 0.356511 -1.142214 -0.028080 -0.007248 0.025733 0.038771 -0.031482 -0.017936 -0.034481 0.066661 -0.018609 -0.067280 0.017938 0.049342 9.956575 11.919030 -1.193478 -5.462700 6.908820 2.313067 11.041874 0.038278 104 O 6.650343 3.070945 3.129311 -0.599236 44.480450 0.68789529E+03 0.17669264E+05 10.031448 8.174211 -0.020534 2.000979 0.999326 29.940123 82.590360 0.654650 0.364251 -1.129621 0.026737 0.005025 -0.032498 0.042382 0.048856 -0.000217 0.010881 -0.097241 0.037503 -0.075397 0.010810 0.064587 11.417765 9.872282 -1.768077 -0.631655 7.969258 -3.552667 16.411756 0.053102 105 O 7.891471 3.039318 1.309370 -0.554015 35.587358 0.51806145E+03 0.12352063E+05 8.577304 7.046159 0.358390 2.167171 0.996926 27.539546 72.342232 0.714814 0.359381 -1.137488 -0.019571 -0.017748 0.014933 0.030348 0.008225 -0.045846 0.035418 0.007849 -0.147915 -0.082805 0.030444 0.052361 9.681334 15.707289 -1.506020 -2.777700 6.318793 -0.127534 7.017920 0.030474 106 O 4.574387 4.241418 2.077580 -0.613107 46.727081 0.78295507E+03 0.20689256E+05 10.325936 8.649748 -0.194028 1.940583 0.998408 30.488218 84.192720 0.646840 0.358345 -1.138804 0.091845 -0.028076 -0.110062 0.146073 -0.027396 -0.074749 0.009999 0.067830 0.058574 -0.062670 -0.038868 0.101537 11.688776 14.241379 -3.128204 -1.006928 8.157797 -1.549476 12.667151 0.116088 107 O 10.708269 8.712111 10.231436 -0.562371 32.043652 0.47068178E+03 0.10932537E+05 7.878269 6.609220 0.517904 2.218582 0.998337 27.056298 69.648899 0.757719 0.348020 -1.149173 -0.008598 -0.014864 0.005620 0.018067 0.040311 -0.014393 0.013616 -0.067572 0.094846 -0.071834 0.029703 0.042131 8.790649 7.465032 1.683984 -1.826716 9.084545 -4.466843 9.822371 0.037780 108 O 8.900144 8.284807 11.497278 -0.588525 46.926038 0.74773233E+03 0.19588180E+05 10.466073 8.602464 -0.270891 1.941156 0.996156 29.702819 82.433269 0.629981 0.371134 -1.125652 0.017081 0.000588 0.001326 0.017142 0.003351 -0.008079 0.028744 0.034459 -0.105115 -0.051982 0.016310 0.035672 11.824449 16.635834 -0.560455 -1.022703 8.455936 -2.208111 10.381576 0.053387 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.999919 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= 15324 The rms potential error without charges in kcal/mol is= 2.67672 The rms potential error with partial charges in kcal/mol is= 0.45112 The RRMSE value at monopole order= 0.16853 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43421 The RRMSE value at monopole order with cloud penetration is= 0.16222 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37351 The RRMSE value at dipole order= 0.13954 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35471 The RRMSE value at dipole order with cloud penetration= 0.13252 ****************************************************** 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.