50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.130900 0.000000 0.000000 }, { 2.225317 10.272531 0.000000 }, { 1.112652 5.136249 10.138227 }] Co 6.079906 9.677127 5.145961 0.243001 Co 9.032698 4.540861 4.992266 0.245368 H 6.936560 9.958178 8.100443 0.094736 H 4.845006 7.145562 6.437774 0.090598 H 5.576649 3.841927 0.014194 0.124150 H 4.562365 6.099815 8.414728 0.126122 H 5.053290 3.130037 1.881655 0.126293 H 5.647553 10.193432 0.113548 0.128849 H 4.812253 2.069909 3.891052 0.093805 H 5.411634 9.254520 2.189857 0.095400 H 7.191199 6.832251 5.490864 -0.001495 H 1.758456 4.821923 2.037784 0.093625 H 7.797800 2.009301 3.700453 0.090733 H 1.511199 3.841927 -0.014194 0.125437 H 7.515160 0.963561 1.723499 0.125702 H 2.100495 8.266292 8.256572 0.127274 H 8.600338 5.057151 10.024679 0.128628 H 1.859460 7.206170 6.247175 0.093205 H 8.364422 4.118245 7.948370 0.095101 H 4.238408 11.968518 4.647363 -0.001176 C 6.443527 9.172330 8.161475 0.082329 C 5.223307 7.525644 7.196519 0.056158 C 6.298940 8.583712 9.406855 -0.196194 C 5.047199 6.892855 8.381881 -0.191267 C 5.583128 7.418806 9.545141 0.088972 C 4.283121 1.635386 0.731980 0.085187 C 4.685421 2.276390 1.913894 -0.195809 C 5.940394 10.655695 0.865196 -0.196387 C 4.530444 1.632300 3.119938 0.059622 C 5.810315 10.092758 2.124770 0.080458 C 7.419456 7.026404 4.611474 0.460191 C 1.265422 4.036074 1.976752 0.085491 C 8.176102 2.389386 2.941708 0.055311 C 1.120837 3.447460 0.731372 -0.197757 C 7.999994 1.756600 1.756346 -0.190406 C 8.535925 2.282555 0.593086 0.089932 C 9.461224 6.771637 9.406247 0.084079 C 1.732626 7.412645 8.224333 -0.197490 C 8.893180 5.519416 9.273031 -0.195505 C 1.577650 6.768559 7.018289 0.060365 C 8.763102 4.956483 8.013457 0.081004 C 4.466664 12.162668 5.526753 0.460649 N 5.916268 8.675141 7.053976 -0.169372 N 6.223442 10.682400 3.248085 -0.166637 N 0.738162 3.538882 3.084251 -0.170831 N 9.176231 5.546128 6.890142 -0.165858 O 6.941335 8.065985 4.105779 -0.461805 O 8.183229 6.228229 4.021024 -0.458509 O 3.988542 13.202247 6.032448 -0.462606 O 5.230436 11.364491 6.117203 -0.458671 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 6.079906 9.677127 5.145961 0.243001 244.636452 0.51456827E+04 0.20947136E+06 29.368133 21.926798 0.352389 1.824809 0.999020 66.170248 199.948955 0.429423 0.350380 -1.190262 0.016858 0.007488 0.005222 0.019171 -0.132255 -0.106104 0.111092 -0.427529 0.301340 -0.315119 0.016570 0.298549 38.076415 22.609054 -9.421772 -4.878795 45.181297 -16.852112 46.438895 -0.041139 2 Co 9.032698 4.540861 4.992266 0.245368 244.089152 0.51324765E+04 0.20878944E+06 29.322909 21.896334 0.353219 1.825491 0.999019 66.100926 199.638825 0.429811 0.350306 -1.190383 0.016982 0.007647 -0.005209 0.019339 -0.135425 0.107302 -0.107597 -0.417601 0.297397 -0.312344 0.017501 0.294843 38.015357 22.576371 -9.408539 4.872800 45.112915 16.820737 46.356784 0.124615 3 H 6.936560 9.958178 8.100443 0.094736 1.401244 0.10556068E+02 0.11001383E+03 2.016556 1.863952 -0.949600 2.426411 0.997877 3.539115 9.894928 0.476170 1.234237 -0.722236 0.021730 0.042767 -0.000059 0.047971 0.017219 0.010589 0.004104 -0.015333 0.010073 -0.022397 0.000408 0.021990 2.074387 1.931692 0.532793 -0.047854 2.564996 -0.252102 1.726473 0.000111 4 H 4.845006 7.145562 6.437774 0.090598 1.320161 0.10069753E+02 0.10496697E+03 2.015978 1.878644 -1.034127 2.383710 0.996505 3.742068 10.881553 0.447065 1.314321 -0.702496 -0.016988 -0.022586 -0.034252 0.044406 0.013634 0.001571 0.005770 -0.014103 0.014834 -0.017948 0.002037 0.015910 2.066742 1.923952 0.218930 0.305734 1.715629 0.319829 2.560644 -0.000028 5 H 5.576649 3.841927 0.014194 0.124150 1.047974 0.76780760E+01 0.73942556E+02 1.649295 1.579953 -0.869662 2.471570 0.999090 3.281645 8.837009 0.521671 1.219178 -0.724023 0.015341 0.016540 0.029359 0.037025 0.013378 0.004913 0.003431 -0.014454 0.018982 -0.018622 0.003223 0.015399 1.665371 1.537812 0.145356 0.246610 1.460221 0.128464 1.998080 -0.000046 6 H 4.562365 6.099815 8.414728 0.126122 1.064125 0.79833642E+01 0.78341005E+02 1.730268 1.662020 -0.920413 2.452374 0.998534 3.401638 9.523844 0.481044 1.297532 -0.706418 -0.018496 -0.031921 -0.000015 0.036893 0.014503 0.004106 0.002061 -0.018526 0.012055 -0.019513 0.003138 0.016375 1.746838 1.749605 0.383719 -0.028649 1.898052 -0.115351 1.592858 -0.000075 7 H 5.053290 3.130037 1.881655 0.126293 1.054090 0.79335378E+01 0.77464427E+02 1.697019 1.639741 -0.897776 2.461722 0.998846 3.344298 9.236016 0.493578 1.270910 -0.712526 0.014152 0.035855 -0.000232 0.038548 0.012630 0.003348 0.002340 -0.025681 0.010615 -0.019991 0.002872 0.017119 1.706426 1.601230 0.297195 -0.046757 1.941215 -0.102183 1.576833 -0.000082 8 H 5.647553 10.193432 0.113548 0.128849 1.041222 0.76239035E+01 0.73162714E+02 1.634891 1.569553 -0.858479 2.481197 0.999321 3.213924 8.590117 0.526730 1.211729 -0.726405 -0.010468 -0.019664 -0.028987 0.036558 0.010925 0.002832 0.003797 -0.021016 0.019688 -0.018491 0.003947 0.014544 1.644640 1.431260 0.124968 0.193501 1.522519 0.170326 1.980142 -0.000054 9 H 4.812253 2.069909 3.891052 0.093805 1.302914 0.99482948E+01 0.10316954E+03 1.986361 1.858914 -0.974285 2.413385 0.997511 3.661642 10.547652 0.453421 1.302570 -0.705557 0.011704 0.024699 0.036852 0.045881 0.011093 0.000077 0.005290 -0.020195 0.019285 -0.018393 0.003694 0.014699 2.031318 1.780064 0.184426 0.199856 1.775558 0.379972 2.538330 0.000035 10 H 5.411634 9.254520 2.189857 0.095400 1.409109 0.10542520E+02 0.10980335E+03 2.017415 1.856609 -1.037022 2.384959 0.996937 3.562031 9.945790 0.479631 1.226105 -0.723655 -0.017614 -0.046031 -0.000335 0.049287 0.016416 0.008384 0.007032 -0.025497 0.010653 -0.023363 -0.000642 0.024004 2.086319 1.782857 0.442381 -0.034611 2.719381 -0.295404 1.756720 0.000044 11 H 7.191199 6.832251 5.490864 -0.001495 1.487002 0.11789288E+02 0.12849333E+03 2.180159 2.021598 -1.449761 2.141819 0.992328 4.578983 13.846855 0.432295 1.299970 -0.700800 -0.014751 -0.010482 0.050931 0.054051 0.002090 -0.002098 -0.001556 0.010809 0.028000 -0.010529 0.000512 0.010017 2.259807 1.901073 -0.156807 -0.336551 1.816222 -0.202642 3.062125 -0.000532 12 H 1.758456 4.821923 2.037784 0.093625 1.408595 0.10622763E+02 0.11090288E+03 2.025287 1.871153 -0.959478 2.421666 0.997787 3.547974 9.934090 0.474666 1.235983 -0.721854 0.021708 0.042737 0.000000 0.047934 0.017519 -0.010597 -0.004059 -0.015737 0.009962 -0.022734 0.000492 0.022242 2.083701 1.939914 0.536948 0.048286 2.578093 0.253995 1.733095 0.000000 13 H 7.797800 2.009301 3.700453 0.090733 1.316758 0.10037363E+02 0.10453182E+03 2.011500 1.874823 -1.028904 2.385832 0.996572 3.736929 10.857038 0.447863 1.313204 -0.702735 -0.017081 -0.022966 0.034269 0.044649 0.013504 -0.001521 -0.005481 -0.014071 0.014673 -0.017782 0.002182 0.015599 2.062009 1.919772 0.218122 -0.304600 1.712227 -0.318682 2.554029 -0.000034 14 H 1.511199 3.841927 -0.014194 0.125437 1.046524 0.76666606E+01 0.73815794E+02 1.648679 1.579498 -0.877640 2.468593 0.999066 3.279668 8.834834 0.521315 1.220290 -0.723754 0.015261 0.016321 -0.028944 0.036565 0.013374 -0.004698 -0.003533 -0.014078 0.019649 -0.018587 0.003293 0.015295 1.664685 1.537243 0.145184 -0.246344 1.459724 -0.128272 1.997089 -0.000061 15 H 7.515160 0.963561 1.723499 0.125702 1.062859 0.79666993E+01 0.78095494E+02 1.724679 1.656895 -0.904560 2.458059 0.998699 3.398431 9.493526 0.483521 1.292239 -0.707513 -0.018494 -0.032161 0.000388 0.037101 0.014488 -0.003869 -0.002091 -0.018373 0.012061 -0.019412 0.003137 0.016275 1.741133 1.743830 0.381698 0.028512 1.891626 0.114791 1.587943 -0.000057 16 H 2.100495 8.266292 8.256572 0.127274 1.048793 0.78859520E+01 0.76896566E+02 1.692657 1.635951 -0.898248 2.462328 0.998894 3.336631 9.213554 0.493555 1.272675 -0.712163 0.014108 0.035570 -0.000316 0.038267 0.012422 -0.003209 -0.002106 -0.025577 0.009960 -0.019698 0.002788 0.016909 1.701934 1.597304 0.295456 0.046553 1.935079 0.101768 1.573418 -0.000060 17 H 8.600338 5.057151 10.024679 0.128628 1.041650 0.76291280E+01 0.73237715E+02 1.636757 1.571245 -0.860778 2.480752 0.999310 3.214474 8.597771 0.525777 1.213513 -0.726016 -0.010783 -0.019789 0.029258 0.036931 0.010999 -0.002450 -0.003654 -0.020793 0.019929 -0.018483 0.004211 0.014272 1.646538 1.432817 0.125261 -0.193911 1.524247 -0.170782 1.982550 -0.000054 18 H 1.859460 7.206170 6.247175 0.093205 1.310127 0.10018599E+02 0.10412993E+03 1.997764 1.868641 -0.986418 2.408605 0.997292 3.673470 10.609535 0.450880 1.307002 -0.704632 0.011990 0.024893 -0.036877 0.046080 0.011127 -0.000024 -0.005306 -0.020332 0.018515 -0.018346 0.003567 0.014779 2.043385 1.789559 0.186207 -0.201769 1.785245 -0.383530 2.555351 0.000019 19 H 8.364422 4.118245 7.948370 0.095101 1.410505 0.10553357E+02 0.10992329E+03 2.016845 1.856063 -1.036096 2.384923 0.996941 3.563811 9.944822 0.480375 1.224126 -0.724086 -0.017660 -0.046048 0.000042 0.049318 0.016489 -0.008473 -0.007232 -0.025861 0.010757 -0.023551 -0.000748 0.024299 2.085728 1.782387 0.442317 0.034593 2.718673 0.295228 1.756124 -0.000078 20 H 4.238408 11.968518 4.647363 -0.001176 1.482129 0.11741486E+02 0.12783486E+03 2.175090 2.017285 -1.442835 2.145049 0.992363 4.570530 13.811207 0.432850 1.299699 -0.700877 -0.014379 -0.010530 -0.051020 0.054043 0.001911 0.002318 0.001354 0.010997 0.028261 -0.010578 0.000417 0.010161 2.254327 1.896834 -0.156099 0.335341 1.812236 0.201968 3.053912 -0.000481 21 C 6.443527 9.172330 8.161475 0.082329 25.948579 0.32828978E+03 0.72417706E+04 7.746524 6.119088 0.112749 2.049222 0.999635 26.426052 75.173044 0.649189 0.427708 -1.050240 -0.037042 -0.023672 -0.024089 0.050127 -0.002328 0.012467 0.009439 -0.013343 -0.116432 -0.043035 0.015589 0.027446 8.671757 5.857692 1.910103 0.482541 8.322054 -2.452207 11.835524 0.001449 22 C 5.223307 7.525644 7.196519 0.056158 26.795990 0.34569972E+03 0.77352851E+04 7.936347 6.288334 0.174517 2.061449 0.999738 27.040189 77.808564 0.638154 0.428947 -1.048081 0.029844 0.041335 0.015890 0.053401 -0.007651 0.004096 0.037290 0.009992 -0.049998 -0.046323 0.013688 0.032635 8.913024 6.540006 2.493922 -0.498236 8.125357 -2.135312 12.073710 0.001020 23 C 6.298940 8.583712 9.406855 -0.196194 32.233756 0.44855640E+03 0.10642864E+05 8.842629 7.096977 0.135860 2.011405 0.999635 30.025257 87.104437 0.613061 0.421076 -1.059792 -0.001104 -0.001819 -0.006598 0.006933 0.004792 0.017111 0.026944 -0.002442 0.042166 -0.027027 -0.011854 0.038881 9.941970 7.096578 2.511837 -0.373104 9.199594 -3.559870 13.529737 0.001427 24 C 5.047199 6.892855 8.381881 -0.191267 32.375121 0.44668548E+03 0.10613546E+05 8.915230 7.106125 0.070924 1.992944 0.999508 30.134474 88.190987 0.608068 0.423931 -1.055398 0.007290 0.007621 0.006456 0.012366 0.014427 -0.005394 0.003564 -0.035941 -0.085072 -0.030234 -0.007027 0.037262 10.080052 7.265896 2.156382 0.267247 7.800532 -2.320081 15.173727 0.001036 25 C 5.583128 7.418806 9.545141 0.088972 34.075341 0.41683516E+03 0.96803019E+04 9.311501 6.906017 -0.065408 1.993015 0.999513 26.595802 75.559004 0.614694 0.429064 -1.058118 0.002581 0.003715 -0.015074 0.015738 0.009637 0.004598 0.000667 -0.017915 0.024702 -0.017876 0.006515 0.011361 11.296022 7.247996 2.497463 -0.563422 8.985398 -4.221376 17.654674 0.003496 26 C 4.283121 1.635386 0.731980 0.085187 34.383773 0.42938567E+03 0.10039290E+05 9.361032 7.005262 -0.072924 1.987354 0.999515 26.792085 76.207564 0.611249 0.428581 -1.059124 -0.003182 -0.006446 0.015939 0.017485 0.017052 0.007641 -0.002665 -0.013091 0.039619 -0.026412 0.010609 0.015803 11.328796 6.599994 2.214767 -0.876374 9.663616 -4.285295 17.722778 0.004248 27 C 4.685421 2.276390 1.913894 -0.195809 32.709249 0.46872406E+03 0.11254393E+05 8.959131 7.273555 0.081645 1.991870 0.999547 30.399672 88.975938 0.602690 0.423260 -1.057477 -0.003318 -0.005740 -0.003038 0.007293 0.018286 -0.002320 0.000086 -0.042888 -0.070008 -0.023995 -0.015863 0.039858 10.048760 6.641411 1.781889 -0.088582 8.344599 -2.209006 15.160270 0.000961 28 C 5.940394 10.655695 0.865196 -0.196387 32.136442 0.44555184E+03 0.10542336E+05 8.790008 7.046761 0.205657 2.033912 0.999717 29.887905 86.278401 0.619377 0.417938 -1.062934 0.000471 0.001971 0.004058 0.004536 0.004552 0.016284 0.026100 -0.011966 0.039464 -0.025368 -0.012812 0.038179 9.887269 6.191139 2.129690 -0.427228 9.866612 -3.585339 13.604055 0.001061 29 C 4.530444 1.632300 3.119938 0.059622 26.570314 0.34603521E+03 0.77417701E+04 7.889410 6.294528 0.207639 2.074291 0.999698 26.956782 77.468618 0.637601 0.429376 -1.048212 -0.023281 -0.043253 -0.015070 0.051380 -0.009886 0.000965 0.035561 0.019008 -0.042468 -0.045166 0.013983 0.031183 8.830466 5.797318 2.078516 -0.588923 8.772103 -2.023100 11.921978 0.001472 30 C 5.810315 10.092758 2.124770 0.080458 26.741345 0.33600324E+03 0.74554987E+04 7.918903 6.201319 0.068502 2.031389 0.999641 26.634476 76.002226 0.643157 0.429196 -1.049269 0.035958 0.028231 0.026791 0.052988 -0.001042 0.012879 0.013664 -0.015440 -0.113747 -0.043686 0.014088 0.029597 8.937282 5.284112 1.655955 0.250223 9.196952 -2.588924 12.330783 0.001865 31 C 7.419456 7.026404 4.611474 0.460191 23.592764 0.23826577E+03 0.49352853E+04 7.603698 5.468218 -0.037129 2.021084 0.998986 24.386952 71.103965 0.628339 0.470610 -1.007970 0.011975 0.011579 -0.065878 0.067951 0.098920 0.046267 0.028901 0.097206 -0.061332 -0.099993 -0.039097 0.139090 9.025451 7.404403 -4.782882 -0.796006 11.835152 -0.412727 7.836799 -0.002049 32 C 1.265422 4.036074 1.976752 0.085491 25.856204 0.32680047E+03 0.72007360E+04 7.727324 6.103762 0.114016 2.050368 0.999656 26.369063 74.968622 0.650232 0.427507 -1.050362 -0.036375 -0.022851 0.024384 0.049395 -0.001607 -0.012333 -0.009873 -0.013607 -0.115104 -0.042658 0.015185 0.027473 8.649586 5.845154 1.909848 -0.479224 8.306922 2.443969 11.796682 -0.000822 33 C 8.176102 2.389386 2.941708 0.055311 26.826862 0.34622106E+03 0.77501878E+04 7.943761 6.294363 0.167383 2.059243 0.999731 27.062090 77.898299 0.637626 0.429123 -1.047931 0.029619 0.041606 -0.014998 0.053229 -0.007660 -0.003829 -0.036467 0.009944 -0.049644 -0.045428 0.013469 0.031959 8.921645 6.546140 2.495868 0.500518 8.133102 2.139837 12.085691 -0.000830 34 C 1.120837 3.447460 0.731372 -0.197757 32.258353 0.44903793E+03 0.10656720E+05 8.845864 7.099699 0.130597 2.009907 0.999600 30.037979 87.139836 0.613109 0.420948 -1.059916 -0.002164 -0.003668 0.007127 0.008303 0.004719 -0.016873 -0.026683 -0.003332 0.040947 -0.026617 -0.011793 0.038410 9.946098 7.098735 2.513085 0.375437 9.204206 3.564314 13.535352 -0.000783 35 C 7.999994 1.756600 1.756346 -0.190406 32.355879 0.44629933E+03 0.10602728E+05 8.916886 7.107523 0.066385 1.991955 0.999515 30.116185 88.148277 0.607398 0.424465 -1.055001 0.007629 0.007468 -0.005631 0.012069 0.014558 0.005357 -0.002483 -0.034906 -0.086402 -0.030374 -0.006758 0.037132 10.082411 7.266606 2.155128 -0.266890 7.800536 2.321727 15.180092 -0.000734 36 C 8.535925 2.282555 0.593086 0.089932 34.068268 0.41666532E+03 0.96761913E+04 9.313966 6.907037 -0.066134 1.992683 0.999568 26.591159 75.566068 0.614273 0.429366 -1.057843 0.000987 0.002727 0.014873 0.015153 0.010461 -0.004244 -0.000852 -0.017757 0.026336 -0.018561 0.006744 0.011816 11.300227 7.249112 2.497273 0.564737 8.987257 4.224957 17.664311 -0.001957 37 C 9.461224 6.771637 9.406247 0.084079 34.379563 0.42929553E+03 0.10036519E+05 9.359338 7.003447 -0.070761 1.988250 0.999482 26.792230 76.202065 0.611478 0.428448 -1.059220 -0.002194 -0.006034 -0.016524 0.017728 0.016982 -0.007598 0.002554 -0.011160 0.037254 -0.025629 0.010211 0.015419 11.326878 6.599136 2.214429 0.875715 9.661607 4.283266 17.719891 -0.002116 38 C 1.732626 7.412645 8.224333 -0.197490 32.817249 0.47070259E+03 0.11315289E+05 8.984504 7.293428 0.074770 1.989258 0.999540 30.459602 89.242299 0.601228 0.423787 -1.057009 -0.004128 -0.006121 0.003832 0.008318 0.017864 0.002169 0.000330 -0.041587 -0.071035 -0.024127 -0.015144 0.039271 10.078845 6.659329 1.782926 0.087468 8.358691 2.215088 15.218515 -0.000880 39 C 8.893180 5.519416 9.273031 -0.195505 32.122022 0.44537456E+03 0.10537327E+05 8.787928 7.045746 0.207416 2.034839 0.999755 29.880234 86.259179 0.619357 0.417984 -1.062881 0.001004 0.002663 -0.003708 0.004674 0.004630 -0.015988 -0.025979 -0.014043 0.037315 -0.025167 -0.012759 0.037926 9.883895 6.190484 2.130095 0.425852 9.864571 3.580440 13.596631 -0.000654 40 C 1.577650 6.768559 7.018289 0.060365 26.546430 0.34558391E+03 0.77293954E+04 7.883092 6.288138 0.206395 2.074087 0.999698 26.947979 77.439909 0.638252 0.429064 -1.048369 -0.023305 -0.042409 0.014183 0.050427 -0.009646 -0.000913 -0.035073 0.019311 -0.043084 -0.044777 0.014132 0.030645 8.823506 5.791774 2.076185 0.584074 8.761997 2.013479 11.916748 -0.000639 41 C 8.763102 4.956483 8.013457 0.081004 26.714976 0.33559679E+03 0.74437549E+04 7.913164 6.197367 0.066170 2.030944 0.999646 26.613867 75.913787 0.643434 0.429169 -1.049353 0.035748 0.028515 -0.026082 0.052643 -0.000610 -0.012599 -0.013311 -0.015427 -0.113882 -0.043442 0.013903 0.029539 8.930170 5.280794 1.655290 -0.250542 9.190567 2.584590 12.319150 -0.001096 42 C 4.466664 12.162668 5.526753 0.460649 23.588738 0.23823889E+03 0.49345540E+04 7.603287 5.468380 -0.034274 2.022139 0.999013 24.382591 71.088330 0.628254 0.470691 -1.007934 0.010896 0.011747 0.066093 0.068008 0.098514 -0.046304 -0.029123 0.098280 -0.061064 -0.099915 -0.039124 0.139039 9.024664 7.404492 -4.783243 0.795472 11.835478 0.412269 7.834021 -0.002056 43 N 5.916268 8.675141 7.053976 -0.169372 36.131034 0.51710914E+03 0.12535657E+05 9.324459 7.492866 -0.173635 1.976204 0.998410 27.793525 77.835025 0.620578 0.407141 -1.083909 -0.025842 -0.048068 0.115187 0.127461 0.009259 0.012146 0.042414 -0.048207 -0.125077 -0.060082 -0.004737 0.064819 10.666120 7.192282 2.389917 0.301605 10.794480 -2.755174 14.011599 -0.001009 44 N 6.223442 10.682400 3.248085 -0.166637 36.529598 0.51968575E+03 0.12626847E+05 9.424650 7.534771 -0.216798 1.961486 0.998568 27.899082 78.484601 0.615349 0.409667 -1.081115 0.024949 0.047574 -0.114429 0.126411 0.001396 0.009399 0.045122 -0.056833 -0.117452 -0.059604 -0.007866 0.067470 10.814943 6.436528 1.994087 -0.032795 12.056347 -2.696991 13.951954 -0.000537 45 N 0.738162 3.538882 3.084251 -0.170831 36.213265 0.51855783E+03 0.12580927E+05 9.342046 7.506099 -0.175326 1.975061 0.998473 27.833401 78.005613 0.619624 0.407439 -1.083594 -0.026687 -0.048733 -0.115372 0.128054 0.009273 -0.011456 -0.042258 -0.046836 -0.126057 -0.060141 -0.004031 0.064172 10.687772 7.204317 2.394298 -0.300469 10.815281 2.765598 14.043717 -0.006530 46 N 9.176231 5.546128 6.890142 -0.165858 36.444446 0.51828093E+03 0.12581501E+05 9.403862 7.519858 -0.203936 1.965942 0.998578 27.853614 78.267030 0.616671 0.409153 -1.081686 0.025514 0.047907 0.115460 0.127581 0.001457 -0.008875 -0.044919 -0.057613 -0.116148 -0.058936 -0.008578 0.067514 10.788784 6.424099 1.991817 0.030928 12.031783 2.682868 13.910469 -0.006063 47 O 6.941335 8.065985 4.105779 -0.461805 43.618876 0.56159924E+03 0.13731533E+05 10.100192 7.476022 -0.097204 2.011366 0.997634 27.889716 75.412682 0.671224 0.373204 -1.121181 0.010804 -0.029281 0.043216 0.053308 -0.040645 0.037513 0.007150 -0.081152 -0.248103 -0.099720 0.000582 0.099138 12.301622 9.034301 -6.624457 1.365213 19.345570 -3.916703 8.524995 0.000638 48 O 8.183229 6.228229 4.021024 -0.458509 40.782921 0.54349493E+03 0.13181654E+05 9.657927 7.350397 -0.036091 2.032959 0.997502 27.751852 74.758878 0.677445 0.372784 -1.121394 -0.030074 0.012569 0.048814 0.058696 -0.055367 0.030344 0.048068 -0.013051 -0.262373 -0.117015 0.016003 0.101012 11.557046 10.187013 -6.772249 -2.012762 15.966262 3.469118 8.517864 -0.016970 49 O 3.988542 13.202247 6.032448 -0.462606 43.648714 0.56207786E+03 0.13746129E+05 10.104219 7.478967 -0.094942 2.011811 0.997658 27.902001 75.453233 0.671126 0.373180 -1.121202 0.011305 -0.028994 -0.042598 0.052755 -0.040389 -0.037798 -0.008150 -0.079779 -0.247493 -0.099882 0.001570 0.098312 12.306291 9.039206 -6.628799 -1.363814 19.353668 3.913974 8.526000 0.000574 50 O 5.230436 11.364491 6.117203 -0.458671 40.840903 0.54441693E+03 0.13210407E+05 9.668601 7.358172 -0.037178 2.032308 0.997458 27.768431 74.836351 0.676834 0.372940 -1.121209 -0.029775 0.012211 -0.049029 0.058647 -0.055415 -0.030781 -0.048391 -0.012644 -0.262004 -0.117386 0.016433 0.100952 11.569906 10.197932 -6.780786 2.012979 15.986406 -3.470483 8.525380 -0.016780 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.038786 The total net atomic charge of the unit cell is -0.000000 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= 25103 The rms potential error without charges in kcal/mol is= 4.15357 The rms potential error with partial charges in kcal/mol is= 1.02873 The RRMSE value at monopole order= 0.24767 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.03271 The RRMSE value at monopole order with cloud penetration is= 0.24863 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62058 The RRMSE value at dipole order= 0.14941 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61515 The RRMSE value at dipole order with cloud penetration= 0.14810 ****************************************************** 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.