218 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.347500 0.000000 0.000000 }, { -3.692511 11.192638 0.000000 }, { -0.361903 -2.553556 21.045560 }] Mn -0.294673 4.732363 5.063351 0.799817 Mn 7.587759 3.906719 15.982209 0.799781 Mn -0.180951 -1.276778 10.522780 0.963508 Mn 3.827494 5.596319 0.000000 0.956503 H -2.223997 6.578034 6.751416 0.097075 H 4.291249 4.503650 18.322265 0.104627 H 3.671956 4.840086 16.139840 0.132040 H 1.430350 6.830085 3.327303 0.101263 H 1.138542 2.309179 18.983095 0.096482 H 0.435725 2.576868 16.832239 0.116883 H 3.280103 8.194071 3.413590 0.135115 H 3.512877 7.423722 7.336482 0.127871 H 0.494484 0.405914 7.936281 0.101312 H 7.770631 8.434110 6.684070 0.129340 H 1.688025 6.074742 7.144968 0.095865 H 5.606718 8.148650 5.909593 0.117068 H 4.781265 9.443765 6.185290 0.125848 H 8.582806 3.913799 3.203134 0.085878 H 6.835448 2.453131 2.935856 0.137210 H 7.878052 0.752063 6.421000 0.134507 H -2.832278 8.725669 2.759073 0.145758 H 5.573947 8.734649 3.579850 0.097824 H 4.965363 10.116589 4.007075 0.102462 H -1.074431 8.726969 9.491548 0.092876 H 0.383873 8.754550 7.723721 0.126927 H 1.437832 3.021904 14.363595 0.125162 H 0.569003 4.244240 14.805551 0.126975 H 2.387651 5.674385 14.300458 0.088464 H 3.182098 4.431435 13.770110 0.093591 H -1.465429 6.891523 2.931647 0.097140 H 1.885067 0.513751 6.115840 0.134809 H -0.131020 10.553643 4.703683 0.126256 H 0.777268 9.441717 5.335049 0.114992 H 9.624601 2.220983 6.555692 0.094307 H 6.372661 -0.427962 4.154394 0.122630 H 5.416963 0.749833 3.773469 0.122053 H 0.875266 7.153808 11.101533 0.127580 H 4.310889 5.257980 11.865487 0.125719 H 8.699210 2.538326 11.854964 0.112519 H 6.957457 10.445518 5.391872 0.120321 H 7.228948 10.516546 3.847128 0.137174 H 1.653307 4.147997 12.038060 0.124189 H 0.763881 5.308769 12.599977 0.123179 H 8.736617 3.556204 0.772372 0.122097 H 5.769405 -0.172134 6.399955 0.099427 H 4.785134 0.976267 5.993775 0.092961 H 5.397622 6.819031 10.585917 0.085880 H 2.072141 8.650904 9.832486 0.076985 H 9.517083 2.061048 14.294144 0.097090 H 3.001837 4.135432 2.723295 0.104617 H 3.621130 3.798996 4.905720 0.132036 H 5.862736 1.808997 17.718257 0.101276 H 6.154544 6.329903 2.062465 0.096476 H 6.857361 6.062214 4.213321 0.116885 H 4.012983 0.445011 17.631970 0.135129 H 3.780209 1.215360 13.709078 0.127885 H 6.798602 8.233168 13.109279 0.101312 H -0.477545 0.204972 14.361490 0.129352 H 5.605061 2.564340 13.900592 0.095883 H 1.686368 0.490432 15.135967 0.117075 H 2.511821 -0.804683 14.860270 0.125856 H -1.289720 4.725283 17.842426 0.085890 H 0.457638 6.185951 18.109704 0.137228 H -0.584966 7.887019 14.624560 0.134517 H 10.125364 -0.086587 18.286487 0.145775 H 1.719139 -0.095567 17.465710 0.097835 H 2.327723 -1.477507 17.038485 0.102471 H 8.367517 -0.087887 11.554012 0.092886 H 6.909213 -0.115468 13.321839 0.126927 H 5.855254 5.617178 6.681965 0.125161 H 6.724083 4.394842 6.240009 0.126975 H 4.905435 2.964697 6.745102 0.088469 H 4.110988 4.207647 7.275450 0.093592 H 8.758515 1.747559 18.113913 0.097155 H 5.408019 8.125331 14.929720 0.134809 H 7.424106 -1.914561 16.341877 0.126255 H 6.515818 -0.802635 15.710511 0.114989 H -2.331515 6.418099 14.489868 0.094318 H 0.920425 9.067044 16.891166 0.122634 H 1.876123 7.889249 17.272091 0.122061 H 6.417820 1.485274 9.944027 0.127580 H 2.982197 3.381102 9.180073 0.125723 H -1.406124 6.100756 9.190596 0.112527 H 0.335629 -1.806436 15.653688 0.120329 H 0.064138 -1.877464 17.198432 0.137192 H 5.639779 4.491085 9.007500 0.124188 H 6.529205 3.330313 8.445583 0.123183 H -1.443531 5.082878 20.273188 0.122096 H 1.523681 8.811216 14.645605 0.099430 H 2.507952 7.662815 15.051785 0.092964 H 1.895464 1.820051 10.459643 0.085876 H 5.220945 -0.011822 11.213074 0.076976 C 9.917251 1.534220 9.783239 0.603793 C -0.443875 3.908851 8.105277 0.576745 C 9.690159 2.996863 10.157850 -0.024337 C -2.348030 7.012431 5.938636 0.083188 C 3.503605 4.112785 18.019840 0.107659 C 3.138653 4.317183 16.695022 -0.214029 C -1.272504 4.088360 9.355383 -0.045643 C 1.863214 6.941530 4.143029 0.104738 C 1.655094 2.824485 18.407499 0.087722 C 1.226557 2.979980 17.107515 -0.208518 C 2.981635 7.768215 4.183647 -0.214710 C 3.645190 7.949130 5.386190 0.185702 C 3.115784 7.306408 6.504551 -0.206495 C 1.214153 -0.181321 7.887034 0.104851 C -0.251831 4.003683 1.862743 0.598626 C 8.173462 8.129218 5.903700 -0.228626 C 7.945779 8.795412 4.693370 0.182562 C 1.972510 3.738373 16.198136 0.189184 C 2.010939 6.500670 6.383539 0.074604 C 4.937479 8.742568 5.534772 -0.263042 C 8.449771 3.258754 3.851127 0.102509 C 7.385598 2.382627 3.682973 -0.209306 C 7.145721 1.395295 4.643492 0.180381 C 8.008312 1.372985 5.740597 -0.203567 C -2.729490 8.305614 3.582796 -0.199261 C 5.536553 9.387508 4.296662 -0.154663 C -1.228932 9.326148 8.796623 0.098509 C -0.339756 9.339538 7.736137 -0.210473 C -0.538236 10.240601 6.684070 0.194432 C 1.476076 3.901150 14.773562 -0.257716 C 2.293809 4.808400 13.873444 -0.156936 C -1.906931 7.193167 3.692654 0.094500 C 2.055656 -0.106176 6.788035 -0.201560 C 0.383089 10.313832 5.490155 -0.250866 C 9.056304 2.271996 5.821623 0.098551 C 6.005552 0.413757 4.467762 -0.246669 C 0.884175 6.474491 0.584856 0.597391 C 1.795427 7.052708 11.012300 -0.219022 C 3.823257 5.939418 11.461202 -0.211716 C 8.948224 3.252972 11.315356 -0.168533 C 6.960181 9.929435 4.571727 -0.251410 C 1.677694 5.002265 12.497064 -0.242969 C 9.042873 4.380252 0.465738 -0.163628 C 5.182706 0.142808 5.695349 -0.150877 C 4.475220 6.888102 10.680832 0.085781 C 2.530013 7.954988 10.245400 0.055139 C 2.446357 6.006313 11.638616 0.179566 C -0.555352 6.037558 0.339254 -0.056710 C -1.022906 4.804361 0.826249 -0.038698 C -2.624165 7.104862 11.262321 0.603797 C 7.736961 4.730231 12.940283 0.576750 C -2.397073 5.642219 10.887710 -0.024339 C 9.641116 1.626651 15.106924 0.083197 C 3.789481 4.526297 3.025720 0.107664 C 4.154433 4.321899 4.350538 -0.214021 C 8.565590 4.550722 11.690177 -0.045654 C 5.429872 1.697552 16.902531 0.104742 C 5.637992 5.814597 2.638061 0.087720 C 6.066529 5.659102 3.938045 -0.208509 C 4.311451 0.870867 16.861913 -0.214705 C 3.647896 0.689952 15.659370 0.185703 C 4.177302 1.332674 14.541009 -0.206480 C 6.078933 8.820403 13.158526 0.104849 C 7.544917 4.635399 19.182817 0.598629 C -0.880376 0.509864 15.141860 -0.228619 C -0.652693 -0.156330 16.352190 0.182564 C 5.320576 4.900709 4.847424 0.189184 C 5.282147 2.138412 14.662021 0.074608 C 2.355607 -0.103486 15.510788 -0.263041 C -1.156685 5.380328 17.194433 0.102516 C -0.092512 6.256455 17.362587 -0.209297 C 0.147365 7.243787 16.402068 0.180383 C -0.715226 7.266097 15.304963 -0.203560 C 10.022576 0.333468 17.462764 -0.199251 C 1.756533 -0.748426 16.748898 -0.154664 C 8.522018 -0.687066 12.248937 0.098515 C 7.632842 -0.700456 13.309423 -0.210475 C 7.831322 -1.601519 14.361490 0.194428 C 5.817010 4.737932 6.271998 -0.257713 C 4.999277 3.830682 7.172116 -0.156935 C 9.200017 1.445915 17.352906 0.094511 C 5.237430 8.745258 14.257525 -0.201570 C 6.909997 -1.674750 15.555405 -0.250867 C -1.763218 6.367086 15.223937 0.098559 C 1.287534 8.225325 16.577798 -0.246671 C 6.408911 2.164591 20.460704 0.597395 C 5.497659 1.586374 10.033260 -0.219024 C 3.469829 2.699664 9.584358 -0.211711 C -1.655138 5.386110 9.730204 -0.168525 C 0.332905 -1.290353 16.473833 -0.251415 C 5.615392 3.636817 8.548496 -0.242970 C -1.749787 4.258830 20.579822 -0.163638 C 2.110380 8.496274 15.350211 -0.150876 C 2.817866 1.750980 10.364728 0.085783 C 4.763073 0.684094 10.800160 0.055132 C 4.846729 2.632769 9.406944 0.179568 C 7.848438 2.601524 20.706306 -0.056715 C 8.315992 3.834721 20.219311 -0.038704 N 2.785809 3.383081 18.886496 -0.260667 N 1.391338 -1.063447 8.880805 -0.266996 N -1.718610 6.531148 4.852896 -0.234029 N 9.299438 3.219962 4.890357 -0.245540 N 3.859236 7.881632 10.065881 -0.307387 N 1.371980 6.296177 5.208355 -0.245020 N 4.507277 5.256001 2.159064 -0.260680 N 9.594259 -1.490109 12.164755 -0.266987 N 9.011696 2.107934 16.192664 -0.234018 N -2.006352 5.419120 16.155203 -0.245533 N 3.433850 0.757450 10.979679 -0.307406 N 5.921106 2.342905 15.837205 -0.245010 O -0.590804 4.795957 7.200528 -0.589625 O -0.598351 0.876385 10.480058 -0.604178 O 0.315795 2.920715 8.026356 -0.579931 O 9.196346 1.070978 8.872598 -0.600770 O 0.017291 4.612760 2.936697 -0.606257 O 0.001416 2.795751 1.624928 -0.597700 O 1.749228 5.564775 0.581910 -0.600968 O 1.113769 7.692867 0.736595 -0.605705 O 7.883890 3.843125 13.845032 -0.589630 O 7.891437 7.762697 10.565502 -0.604167 O 6.977291 5.718367 13.019204 -0.579929 O -1.903260 7.568104 12.172962 -0.600792 O 7.275795 4.026322 18.108863 -0.606264 O 7.291670 5.843331 19.420632 -0.597663 O 5.543858 3.074307 20.463650 -0.600972 O 6.179317 0.946215 20.308965 -0.605711 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 Mn -0.294673 4.732363 5.063351 0.799817 192.466756 0.47974382E+04 0.19236559E+06 25.676290 21.624717 0.415966 1.859713 0.999462 61.117488 184.736496 0.417893 0.365530 -1.174903 0.051667 -0.053580 0.001224 0.074443 -0.110034 -0.022139 -0.022427 -0.015947 0.234340 -0.153656 0.071108 0.082547 29.485602 31.101181 8.255413 -0.546812 25.526209 -0.442279 31.829415 4.750079 2 Mn 7.587759 3.906719 15.982209 0.799781 192.477841 0.47977706E+04 0.19238237E+06 25.677199 21.625415 0.415968 1.859701 0.999462 61.119546 184.744732 0.417888 0.365528 -1.174903 -0.051650 0.053559 -0.001222 0.074416 -0.110011 -0.022140 -0.022428 -0.015932 0.234357 -0.153636 0.071083 0.082553 29.486700 31.102311 8.255781 -0.546857 25.527091 -0.442341 31.830700 4.750009 3 Mn -0.180951 -1.276778 10.522780 0.963508 181.386986 0.41012046E+04 0.15802453E+06 25.177911 20.397202 0.236061 1.858361 0.998497 55.352960 163.666391 0.417861 0.380418 -1.163986 0.000000 0.000000 -0.000004 0.000004 0.097588 0.311585 0.120511 0.021065 0.072534 -0.301246 -0.080936 0.382182 29.828657 27.870235 -4.546783 -11.485216 35.585391 -2.853044 26.030345 4.823323 4 Mn 3.827494 5.596319 0.000000 0.956503 194.556277 0.39308115E+04 0.14964747E+06 26.165017 19.812406 0.332384 1.884646 0.999092 54.946755 160.741155 0.429631 0.374476 -1.170242 0.000000 0.000000 0.000005 0.000005 0.170588 -0.046154 0.029088 -0.503916 -0.859111 -0.305800 -0.141940 0.447739 33.292337 39.108745 -4.903306 1.708929 12.949874 -1.571874 47.818392 4.804005 5 H -2.223997 6.578034 6.751416 0.097075 1.014708 0.72744844E+01 0.70466342E+02 1.726102 1.620306 -1.059075 2.370432 0.997209 3.692385 10.622525 0.467201 1.353391 -0.691853 0.003161 -0.018875 0.041781 0.045955 -0.004576 -0.009502 -0.001729 -0.001772 0.043090 -0.014477 -0.003371 0.017848 1.765986 1.476819 -0.133912 0.208517 1.716369 -0.428447 2.104769 -0.000096 6 H 4.291249 4.503650 18.322265 0.104627 1.200349 0.87693548E+01 0.88456580E+02 1.904608 1.761651 -1.053692 2.388898 0.996615 3.595732 10.343150 0.457552 1.327099 -0.699603 0.044571 0.021234 0.015803 0.051839 0.012276 0.004968 -0.001848 0.007928 0.015097 -0.016344 0.004542 0.011802 1.956527 2.488816 0.328338 0.452133 1.600968 0.111871 1.779796 0.000217 7 H 3.671956 4.840086 16.139840 0.132040 0.975370 0.72637890E+01 0.69829871E+02 1.645284 1.595465 -0.924499 2.450687 0.998943 3.388082 9.483345 0.484825 1.314143 -0.702021 0.020001 0.019151 -0.018916 0.033535 0.012925 0.001251 -0.005067 0.004263 0.007178 -0.015528 0.003042 0.012486 1.651596 1.595523 0.198354 -0.181165 1.609757 -0.321489 1.749507 0.000958 8 H 1.430350 6.830085 3.327303 0.101263 1.015743 0.71303129E+01 0.69133786E+02 1.765456 1.631081 -1.245121 2.288393 0.994559 3.807920 11.174369 0.451493 1.399180 -0.682064 -0.020036 -0.004733 -0.043462 0.048092 0.006207 0.004128 -0.002090 0.008100 0.024925 -0.012283 0.002276 0.010007 1.845828 1.807456 0.155924 0.509360 1.428586 0.231962 2.301441 -0.000313 9 H 1.138542 2.309179 18.983095 0.096482 1.152756 0.85871487E+01 0.86061139E+02 1.835958 1.729391 -1.041223 2.382326 0.997064 3.638229 10.390568 0.467929 1.306076 -0.703251 -0.029177 -0.025404 0.028797 0.048228 0.011687 -0.000881 -0.010607 0.005692 -0.005429 -0.016025 -0.000224 0.016249 1.877101 1.807626 0.289041 -0.412515 1.649765 -0.286868 2.173913 0.000074 10 H 0.435725 2.576868 16.832239 0.116883 0.919102 0.67671647E+01 0.65166166E+02 1.681243 1.613548 -1.474805 2.177725 0.992233 3.953092 11.798811 0.440862 1.442741 -0.672647 -0.026409 -0.010920 -0.010348 0.030393 0.005204 0.003739 -0.003856 0.011360 0.016747 -0.011915 0.003703 0.008212 1.702315 2.042893 0.366335 0.216501 1.598394 0.105646 1.465658 0.000008 11 H 3.280103 8.194071 3.413590 0.135115 1.087198 0.84758816E+01 0.84631713E+02 1.769305 1.724906 -1.052745 2.394274 0.997295 3.481012 9.908701 0.465994 1.316368 -0.702186 0.009183 0.016527 -0.029773 0.035269 0.009479 0.000298 -0.009242 0.002367 0.021960 -0.015596 0.001924 0.013672 1.760781 1.672357 0.195520 -0.181348 1.672634 -0.206277 1.937352 0.000194 12 H 3.512877 7.423722 7.336482 0.127871 0.946346 0.69501005E+01 0.66695259E+02 1.658644 1.594073 -1.225189 2.303313 0.996081 3.625780 10.450802 0.465528 1.371060 -0.688221 0.013949 0.002883 0.027682 0.031132 0.006559 -0.001076 -0.008371 0.003261 -0.001765 -0.010775 -0.000099 0.010874 1.665730 1.526110 0.053558 0.260368 1.387971 0.065942 2.083110 0.000079 13 H 0.494484 0.405914 7.936281 0.101312 1.075580 0.74343724E+01 0.72944897E+02 1.843197 1.671492 -1.330488 2.247361 0.993661 3.891988 11.544232 0.442955 1.409274 -0.679845 -0.031077 0.037615 0.001745 0.048824 -0.012661 -0.000938 -0.006749 0.004165 0.005709 -0.015713 0.002510 0.013204 1.961071 2.274529 -0.695121 -0.132875 2.098012 0.139921 1.510671 0.000317 14 H 7.770631 8.434110 6.684070 0.129340 0.955485 0.71937596E+01 0.69493682E+02 1.664059 1.619753 -1.061086 2.387622 0.996723 3.543540 10.182002 0.463600 1.367643 -0.690009 -0.013667 0.011141 0.030138 0.034917 -0.012986 -0.006776 -0.003786 -0.002552 0.027948 -0.019686 0.007620 0.012066 1.670929 1.619588 -0.104455 -0.154157 1.541799 0.258240 1.851399 0.000214 15 H 1.688025 6.074742 7.144968 0.095865 1.031555 0.73970460E+01 0.71672586E+02 1.722846 1.617425 -1.002960 2.398434 0.997789 3.609267 10.252940 0.476639 1.326238 -0.698092 -0.013507 -0.020239 0.041973 0.048515 0.005855 0.003096 -0.008640 0.003746 0.045297 -0.016209 -0.001691 0.017900 1.760116 1.647854 0.224023 -0.303332 1.641907 -0.377495 1.990587 0.000073 16 H 5.606718 8.148650 5.909593 0.117068 1.023966 0.80268954E+01 0.79772901E+02 1.747269 1.706476 -1.130946 2.329953 0.994593 3.812663 11.146971 0.453017 1.360454 -0.690250 0.018562 -0.012435 0.004511 0.022793 -0.000351 0.001718 -0.008073 -0.001901 -0.001395 -0.007908 -0.000779 0.008687 1.769288 2.092770 -0.321253 0.139175 1.809186 -0.152340 1.405906 0.000150 17 H 4.781265 9.443765 6.185290 0.125848 0.977281 0.74392217E+01 0.71807430E+02 1.641136 1.603507 -0.697574 2.543585 0.999436 3.431298 9.564141 0.489574 1.296121 -0.705792 -0.004447 0.023113 0.013266 0.027018 -0.000112 -0.006791 0.004952 -0.005442 -0.004774 -0.009494 0.001233 0.008262 1.662022 1.476071 -0.105539 -0.111705 1.964117 0.345326 1.545878 0.000163 18 H 8.582806 3.913799 3.203134 0.085878 1.024464 0.72321169E+01 0.70341919E+02 1.770681 1.638342 -1.248834 2.278812 0.993622 3.880438 11.390348 0.452462 1.391795 -0.683238 0.008341 0.027848 -0.033929 0.044680 0.006361 0.006815 -0.008441 -0.003954 0.004168 -0.014466 0.004673 0.009794 1.856414 1.524145 0.194487 -0.209993 1.968965 -0.593645 2.076133 0.000127 19 H 6.835448 2.453131 2.935856 0.137210 1.018610 0.76378106E+01 0.74016188E+02 1.672389 1.620460 -0.864956 2.487621 0.999392 3.293062 9.118161 0.490240 1.289256 -0.708595 -0.019328 0.001539 -0.032338 0.037705 0.006255 0.008895 -0.006115 -0.000797 0.012700 -0.014507 0.003877 0.010630 1.670471 1.609644 -0.011540 0.312657 1.472931 -0.161567 1.928839 0.000042 20 H 7.878052 0.752063 6.421000 0.134507 0.951530 0.69655903E+01 0.66680298E+02 1.653190 1.587878 -1.039384 2.397979 0.997768 3.486228 9.938157 0.471367 1.357399 -0.692024 -0.003232 -0.019984 0.027145 0.033862 0.007383 0.003357 -0.007553 -0.001358 0.009299 -0.012726 0.003358 0.009367 1.673910 1.492150 0.109299 -0.034015 1.841003 -0.309801 1.688577 0.000066 21 H -2.832278 8.725669 2.759073 0.145758 0.970907 0.70823442E+01 0.66612188E+02 1.558793 1.514074 -0.801824 2.522740 0.999795 3.021402 7.950622 0.536514 1.213804 -0.727325 -0.003014 0.016890 -0.033127 0.037306 -0.010288 -0.003297 -0.006093 -0.004312 0.022627 -0.016043 0.005171 0.010872 1.553162 1.323794 -0.065004 0.001179 1.442299 -0.226673 1.893392 0.000197 22 H 5.573947 8.734649 3.579850 0.097824 1.136475 0.90952041E+01 0.91648845E+02 1.760101 1.730128 -0.879216 2.443632 0.997530 3.594859 9.998181 0.492512 1.234171 -0.719686 0.004205 -0.018878 -0.020082 0.027881 0.003887 -0.004108 0.003470 -0.000070 0.027282 -0.009945 -0.000673 0.010618 1.760564 1.578116 -0.019627 -0.061710 1.943154 0.438227 1.760422 -0.000014 23 H 4.965363 10.116589 4.007075 0.102462 1.111362 0.83388760E+01 0.82025438E+02 1.719788 1.642742 -0.801586 2.480598 0.998146 3.477466 9.480787 0.513101 1.213563 -0.724467 -0.014619 0.023449 -0.008018 0.028772 -0.002046 0.000339 -0.009573 0.002580 0.002887 -0.010235 0.000675 0.009560 1.757224 1.820756 -0.484332 0.088422 2.104215 -0.139665 1.346703 0.000014 24 H -1.074431 8.726969 9.491548 0.092876 1.026059 0.72286559E+01 0.69980126E+02 1.749491 1.623036 -1.027654 2.390156 0.996580 3.683990 10.629001 0.462976 1.366565 -0.689506 0.011424 -0.031250 0.034448 0.047893 -0.011727 -0.000015 -0.011680 -0.000981 -0.001226 -0.016393 -0.000333 0.016726 1.805395 1.489236 -0.093253 0.072210 1.951000 -0.552319 1.975951 0.000210 25 H 0.383873 8.754550 7.723721 0.126927 0.911901 0.65402096E+01 0.61664006E+02 1.606422 1.537288 -1.032525 2.394554 0.997731 3.502601 9.927309 0.479419 1.355034 -0.691940 0.023689 -0.020613 -0.001236 0.031426 -0.005600 -0.005234 -0.009053 -0.000290 0.005935 -0.013384 0.003641 0.009744 1.636844 1.857997 -0.437734 -0.049547 1.678708 -0.010813 1.373829 0.000052 26 H 1.437832 3.021904 14.363595 0.125162 0.947740 0.73745094E+01 0.71074648E+02 1.608978 1.598281 -0.726432 2.529398 0.999092 3.449635 9.628801 0.489238 1.298986 -0.704935 0.004020 -0.019803 -0.018182 0.027183 -0.000144 -0.002162 0.005589 -0.016689 0.011739 -0.010653 -0.000324 0.010977 1.603520 1.338637 -0.005092 -0.013067 1.988535 0.155778 1.483387 0.000103 27 H 0.569003 4.244240 14.805551 0.126975 0.925402 0.71668837E+01 0.69197257E+02 1.632131 1.613970 -0.970767 2.416634 0.996078 3.628956 10.438435 0.465431 1.362988 -0.690318 -0.023333 0.015627 -0.003659 0.028320 -0.003697 -0.000967 -0.004209 0.013238 -0.003995 -0.009264 0.001015 0.008249 1.632046 1.980518 -0.271041 -0.063205 1.496427 -0.035479 1.419193 -0.000030 28 H 2.387651 5.674385 14.300458 0.088464 0.974845 0.75814908E+01 0.73989216E+02 1.664603 1.637728 -0.913499 2.424702 0.996175 3.768427 10.779598 0.473077 1.326661 -0.697322 -0.005103 0.023821 0.009946 0.026314 0.000645 0.000960 0.003157 -0.010454 0.005280 -0.006230 -0.000326 0.006556 1.664144 1.305718 0.014197 -0.006329 2.110265 0.265476 1.576449 -0.000006 29 H 3.182098 4.431435 13.770110 0.093591 0.994304 0.78241829E+01 0.76697623E+02 1.667495 1.650132 -0.865175 2.451407 0.997047 3.678689 10.428612 0.478777 1.305058 -0.702599 0.022908 -0.015995 -0.009359 0.029465 -0.005518 -0.004823 0.001258 0.009040 0.001392 -0.007501 -0.002053 0.009555 1.664206 1.922753 -0.307322 -0.105814 1.544997 -0.058003 1.524868 -0.000011 30 H -1.465429 6.891523 2.931647 0.097140 1.063381 0.73989866E+01 0.72264086E+02 1.805051 1.649505 -1.261865 2.274335 0.994819 3.832802 11.216771 0.454767 1.379007 -0.685882 0.020729 -0.009644 -0.038925 0.045142 -0.005388 -0.003057 -0.004972 0.001759 0.025638 -0.011405 0.001111 0.010294 1.899901 1.783913 -0.254692 -0.520078 1.596721 0.404900 2.319069 -0.000035 31 H 1.885067 0.513751 6.115840 0.134809 0.977693 0.72834776E+01 0.69613373E+02 1.614454 1.572803 -0.790663 2.518299 0.999800 3.230653 8.827361 0.503165 1.273624 -0.712146 -0.006558 0.024227 -0.024420 0.035018 -0.006672 -0.005209 -0.010177 0.005710 0.017884 -0.016108 0.004130 0.011978 1.608795 1.488887 -0.099086 0.063812 1.708859 -0.303146 1.628641 0.000384 32 H -0.131020 10.553643 4.703683 0.126256 1.057671 0.84313737E+01 0.82971165E+02 1.662735 1.655955 -0.667143 2.557561 0.999841 3.288279 8.899083 0.510325 1.219636 -0.725248 -0.010013 0.011857 -0.020813 0.025962 -0.002995 0.003022 -0.003757 0.003992 0.010641 -0.005890 -0.001485 0.007374 1.643147 1.726560 0.010929 0.241795 1.452798 -0.086529 1.750082 0.000018 33 H 0.777268 9.441717 5.335049 0.114992 0.971169 0.73724898E+01 0.71762799E+02 1.691241 1.638860 -1.100565 2.348929 0.994628 3.739436 10.837066 0.460596 1.366158 -0.689194 0.011475 -0.020896 -0.000916 0.023857 0.001275 -0.000585 -0.002591 -0.012792 -0.007051 -0.005390 -0.002957 0.008347 1.715912 1.607943 -0.281822 -0.124413 2.172287 0.168365 1.367506 -0.000049 34 H 9.624601 2.220983 6.555692 0.094307 1.084938 0.76705789E+01 0.75872195E+02 1.851366 1.695627 -1.348370 2.231366 0.993496 3.981785 11.867956 0.440543 1.405606 -0.680119 0.025354 -0.005194 0.037724 0.045749 0.002739 0.008203 -0.005521 -0.001666 0.005826 -0.011243 0.001880 0.009362 1.924647 1.999431 0.036558 0.662879 1.549254 -0.000651 2.225254 0.000478 35 H 6.372661 -0.427962 4.154394 0.122630 1.037208 0.77426302E+01 0.75239929E+02 1.684527 1.615672 -0.745841 2.517034 0.998942 3.451385 9.549796 0.498537 1.264297 -0.712522 0.005810 -0.023387 -0.004424 0.024501 -0.003927 -0.002539 0.003275 -0.003732 0.006965 -0.005535 -0.001373 0.006908 1.718311 1.586080 -0.297416 -0.128539 2.205239 0.210890 1.363614 0.000125 36 H 5.416963 0.749833 3.773469 0.122053 1.058473 0.82275817E+01 0.79900371E+02 1.616041 1.597275 -0.672787 2.553666 0.999848 3.202639 8.411944 0.542389 1.162836 -0.739197 -0.019675 0.010694 -0.014766 0.026824 -0.000247 0.001048 -0.005115 0.008708 0.004183 -0.007881 0.002868 0.005013 1.601986 1.618585 -0.079509 0.220030 1.548025 -0.222942 1.639347 -0.000027 37 H 0.875266 7.153808 11.101533 0.127580 0.958069 0.69224196E+01 0.66189199E+02 1.657569 1.579612 -1.135886 2.347121 0.996541 3.557630 10.148300 0.473918 1.351681 -0.692492 -0.033861 0.003780 0.003579 0.034259 -0.003127 0.000325 -0.010771 0.004234 -0.019261 -0.014196 0.003910 0.010286 1.682603 2.255573 -0.100737 -0.016433 1.417554 -0.076351 1.374681 -0.000030 38 H 4.310889 5.257980 11.865487 0.125719 0.956117 0.71202623E+01 0.68616323E+02 1.661813 1.608635 -1.078411 2.374122 0.997077 3.577543 10.271598 0.466363 1.362857 -0.690523 0.019536 -0.023544 0.014939 0.034046 -0.004173 -0.003802 -0.012286 0.001215 -0.032016 -0.018639 0.006487 0.012153 1.673356 1.670519 -0.294621 0.113554 1.805105 -0.271996 1.544444 -0.000035 39 H 8.699210 2.538326 11.854964 0.112519 0.983914 0.71598290E+01 0.69434664E+02 1.723068 1.632089 -1.241727 2.289671 0.994734 3.770588 11.036350 0.452706 1.395136 -0.683119 -0.007414 -0.027441 0.021814 0.035830 0.001193 -0.005093 -0.004926 -0.014648 -0.011424 -0.010073 -0.001292 0.011365 1.767046 1.473607 0.133846 -0.154612 2.029811 -0.336637 1.797719 -0.000176 40 H 6.957457 10.445518 5.391872 0.120321 0.956180 0.72929002E+01 0.70376086E+02 1.639721 1.604619 -0.869202 2.459260 0.997516 3.557329 10.067366 0.479409 1.323960 -0.698763 -0.004111 0.011161 0.022720 0.025645 0.001627 -0.000589 0.005613 -0.006831 0.017109 -0.006996 -0.002321 0.009317 1.655421 1.497419 -0.002524 0.056535 1.744752 0.377947 1.724092 -0.000028 41 H 7.228948 10.516546 3.847128 0.137174 0.969334 0.72451947E+01 0.68511996E+02 1.555855 1.524114 -0.631056 2.585043 0.999963 3.112093 8.203436 0.538733 1.202309 -0.729273 0.003998 0.016392 -0.026348 0.031287 -0.000098 -0.001682 -0.006118 0.000672 0.012234 -0.006270 -0.001699 0.007969 1.556879 1.413000 0.099870 -0.138934 1.679917 -0.308163 1.577718 0.000023 42 H 1.653307 4.147997 12.038060 0.124189 0.905102 0.68299299E+01 0.64512032E+02 1.552418 1.531398 -0.672152 2.553562 0.999653 3.384089 9.321045 0.503606 1.287630 -0.707180 0.001304 -0.023894 -0.009256 0.025657 0.000553 0.003073 0.003418 -0.011400 0.007255 -0.007848 0.000445 0.007403 1.552901 1.289985 -0.001097 -0.006177 1.818037 0.304154 1.550681 -0.000008 43 H 0.763881 5.308769 12.599977 0.123179 0.914344 0.69560183E+01 0.66414697E+02 1.599326 1.574847 -0.859963 2.470275 0.997730 3.510016 9.918995 0.479795 1.337049 -0.696223 -0.023275 0.010775 0.005926 0.026324 -0.002393 -0.000989 -0.003556 0.003266 0.000111 -0.005360 0.001991 0.003369 1.603514 1.966801 -0.198936 -0.045528 1.409047 -0.041648 1.434693 -0.000028 44 H 8.736617 3.556204 0.772372 0.122097 1.275086 0.10048539E+02 0.10488850E+03 1.982680 1.887106 -1.298543 2.274118 0.993427 3.727256 10.912968 0.441530 1.328988 -0.699228 -0.010078 -0.037735 0.007937 0.039855 0.003602 -0.000483 -0.008515 -0.009244 -0.018362 -0.010331 -0.002260 0.012590 2.009245 1.797132 0.277023 -0.086321 2.213140 -0.411852 2.017462 -0.000044 45 H 5.769405 -0.172134 6.399955 0.099427 1.000616 0.80565473E+01 0.79023659E+02 1.639169 1.647751 -0.693363 2.536225 0.999277 3.504323 9.722042 0.494120 1.263762 -0.713035 0.019870 -0.013806 0.016575 0.029329 -0.000536 0.005145 -0.006991 0.007309 0.000372 -0.009653 0.000455 0.009199 1.620127 1.738058 -0.070400 0.190861 1.536227 -0.148416 1.586094 0.000014 46 H 4.785134 0.976267 5.993775 0.092961 0.969430 0.73667300E+01 0.71033943E+02 1.631050 1.592825 -0.792452 2.482678 0.998065 3.612933 10.111666 0.491838 1.291494 -0.705428 -0.014514 0.023240 0.002273 0.027494 -0.002914 -0.000282 0.001572 -0.001518 -0.013059 -0.004697 -0.000698 0.005395 1.640546 1.484802 -0.189239 -0.146990 2.084197 0.227763 1.352638 -0.000013 47 H 5.397622 6.819031 10.585917 0.085880 1.146257 0.82007489E+01 0.82018380E+02 1.882544 1.726983 -1.237945 2.280396 0.994001 3.912164 11.510747 0.449050 1.363810 -0.689153 0.044172 -0.002578 -0.000534 0.044251 -0.003656 -0.002969 -0.008388 0.008629 -0.017925 -0.013371 0.004727 0.008644 1.960338 2.813548 -0.062553 -0.096137 1.554187 0.034529 1.513278 -0.000286 48 H 2.072141 8.650904 9.832486 0.076985 1.139647 0.80615322E+01 0.79518179E+02 1.817668 1.669422 -0.907230 2.431472 0.998014 3.671199 10.397635 0.478973 1.296420 -0.704640 -0.019935 0.032273 -0.017397 0.041733 -0.001565 -0.003835 -0.013511 0.007714 -0.027613 -0.019218 0.008549 0.010669 1.897687 1.782112 -0.481617 0.307986 2.192082 -0.430025 1.718868 -0.000032 49 H 9.517083 2.061048 14.294144 0.097090 1.014692 0.72743450E+01 0.70464677E+02 1.726085 1.620291 -1.059065 2.370440 0.997209 3.692351 10.622415 0.467203 1.353391 -0.691852 -0.003160 0.018874 -0.041782 0.045956 -0.004576 -0.009502 -0.001729 -0.001772 0.043090 -0.014477 -0.003371 0.017848 1.765968 1.476806 -0.133910 0.208513 1.716351 -0.428441 2.104746 -0.000090 50 H 3.001837 4.135432 2.723295 0.104617 1.200334 0.87692074E+01 0.88454680E+02 1.904593 1.761637 -1.053676 2.388907 0.996616 3.595698 10.343012 0.457553 1.327101 -0.699603 -0.044573 -0.021235 -0.015802 0.051840 0.012277 0.004968 -0.001849 0.007929 0.015096 -0.016345 0.004543 0.011802 1.956510 2.488794 0.328336 0.452128 1.600956 0.111870 1.779781 0.000211 51 H 3.621130 3.798996 4.905720 0.132036 0.975353 0.72636101E+01 0.69827656E+02 1.645262 1.595444 -0.924477 2.450700 0.998943 3.388027 9.483128 0.484830 1.314140 -0.702023 -0.020003 -0.019151 0.018916 0.033536 0.012926 0.001251 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202 N 5.921106 2.342905 15.837205 -0.245010 35.151131 0.54647820E+03 0.13374648E+05 8.967883 7.591610 -0.050918 2.009317 0.997411 28.218974 78.305470 0.632806 0.395481 -1.096479 -0.118364 -0.097013 -0.010817 0.153423 -0.036972 -0.000216 -0.013052 -0.026877 0.256322 -0.082412 -0.004611 0.087023 9.748496 10.880499 3.173599 0.790121 7.432576 -0.527011 10.932412 0.027301 203 O -0.590804 4.795957 7.200528 -0.589625 46.174090 0.65780444E+03 0.16642587E+05 10.251243 7.998586 0.016184 2.050374 0.993146 28.648498 77.426079 0.663775 0.364721 -1.133726 0.009269 -0.023715 0.019302 0.031951 0.027978 0.034959 -0.041774 -0.036729 0.096942 -0.074608 0.010931 0.063677 11.783650 7.367930 -0.447442 0.252972 11.467202 -5.978611 16.515818 0.037383 204 O -0.598351 0.876385 10.480058 -0.604178 41.023533 0.61462558E+03 0.15292455E+05 9.447614 7.689584 0.308821 2.135869 0.994976 28.762945 77.154755 0.682359 0.360767 -1.136522 -0.011950 0.023906 -0.035732 0.044621 -0.037665 -0.012706 -0.052867 0.057972 -0.045539 -0.082431 0.024129 0.058302 10.890980 10.896016 -4.609611 1.908979 13.793781 -2.512030 7.983144 0.038046 205 O 0.315795 2.920715 8.026356 -0.579931 37.117969 0.56685400E+03 0.13766627E+05 8.762743 7.337004 0.789890 2.287802 0.998177 28.104957 73.522654 0.708194 0.356121 -1.144749 -0.025247 0.000956 0.027513 0.037353 -0.007283 0.081628 0.029841 -0.039014 -0.308691 -0.145536 0.066251 0.079285 9.885148 10.848354 -4.998996 0.004842 12.392234 -0.156009 6.414856 0.008351 206 O 9.196346 1.070978 8.872598 -0.600770 34.958403 0.56161378E+03 0.13621047E+05 8.354635 7.275264 0.848348 2.293537 0.998843 28.616950 75.051143 0.714566 0.353420 -1.145809 0.017299 0.026308 -0.004502 0.031806 0.060878 -0.009087 -0.003089 0.175497 0.266116 -0.151151 0.059314 0.091837 8.941025 8.585778 1.073506 3.278333 7.698349 1.963489 10.538947 0.008245 207 O 0.017291 4.612760 2.936697 -0.606257 46.861846 0.67750916E+03 0.17303601E+05 10.390176 8.134649 -0.025543 2.025837 0.993011 29.288436 80.065640 0.654773 0.366264 -1.130205 0.009547 -0.022504 -0.039883 0.046778 0.049385 -0.031627 0.052673 0.041187 0.122531 -0.100572 0.032891 0.067682 12.214647 8.413415 1.177698 1.791092 8.030151 3.755880 20.200375 0.047674 208 O 0.001416 2.795751 1.624928 -0.597700 31.347274 0.50097034E+03 0.11849656E+05 7.722718 6.823411 0.377475 2.121823 0.998653 29.163432 76.405113 0.743002 0.348516 -1.145782 -0.003651 0.017455 -0.001769 0.017920 0.025802 -0.084657 0.039713 -0.012708 -0.331154 -0.156971 0.068068 0.088903 7.910308 5.881882 -1.666698 -0.290099 11.491071 0.836692 6.357971 0.010081 209 O 1.749228 5.564775 0.581910 -0.600968 40.918938 0.62364615E+03 0.15599572E+05 9.530815 7.793059 0.151272 2.087256 0.994449 28.835798 77.980604 0.670537 0.365182 -1.131179 -0.040173 0.017553 0.029912 0.053073 -0.064718 -0.024761 -0.018833 0.014537 0.058534 -0.083922 0.027386 0.056536 10.710303 16.581199 -3.475977 -1.078908 7.066047 -0.000194 8.483662 0.042991 210 O 1.113769 7.692867 0.736595 -0.605705 28.399485 0.47524363E+03 0.11078858E+05 7.153525 6.613584 0.767986 2.254241 0.999697 28.649874 74.185341 0.761270 0.345135 -1.150142 -0.024718 -0.016526 -0.001791 0.029788 0.010839 0.008019 0.004356 -0.199265 0.266208 -0.144847 0.055176 0.089671 7.146879 5.906005 1.193027 0.581769 8.870968 1.221686 6.663665 0.010993 211 O 7.883890 3.843125 13.845032 -0.589630 46.175274 0.65782338E+03 0.16643191E+05 10.251403 7.998691 0.016190 2.050369 0.993146 28.648920 77.427598 0.663772 0.364720 -1.133727 -0.009264 0.023717 -0.019309 0.031955 0.027981 0.034960 -0.041772 -0.036727 0.096962 -0.074612 0.010932 0.063680 11.783846 7.368034 -0.447456 0.252972 11.467382 -5.978721 16.516122 0.037399 212 O 7.891437 7.762697 10.565502 -0.604167 41.022611 0.61460899E+03 0.15291929E+05 9.447453 7.689463 0.308858 2.135886 0.994976 28.762631 77.153462 0.682367 0.360765 -1.136524 0.011957 -0.023903 0.035721 0.044613 -0.037664 -0.012703 -0.052867 0.057973 -0.045522 -0.082429 0.024130 0.058299 10.890782 10.895817 -4.609498 1.908960 13.793491 -2.512001 7.983037 0.038040 213 O 6.977291 5.718367 13.019204 -0.579929 37.119114 0.56687475E+03 0.13767264E+05 8.762935 7.337148 0.789836 2.287778 0.998177 28.105349 73.524169 0.708185 0.356122 -1.144748 0.025251 -0.000955 -0.027536 0.037373 -0.007285 0.081634 0.029837 -0.039018 -0.308709 -0.145545 0.066259 0.079286 9.885384 10.848613 -4.999148 0.004843 12.392549 -0.156019 6.414989 0.008364 214 O -1.903260 7.568104 12.172962 -0.600792 34.959324 0.56163308E+03 0.13621637E+05 8.354787 7.275396 0.848332 2.293524 0.998844 28.617357 75.052634 0.714558 0.353421 -1.145808 -0.017294 -0.026306 0.004486 0.031800 0.060882 -0.009088 -0.003093 0.175500 0.266111 -0.151154 0.059316 0.091838 8.941188 8.585934 1.073526 3.278390 7.698509 1.963518 10.539121 0.008259 215 O 7.275795 4.026322 18.108863 -0.606264 46.863781 0.67754151E+03 0.17304651E+05 10.390465 8.134851 -0.025577 2.025815 0.993012 29.289112 80.068266 0.654764 0.366264 -1.130204 -0.009542 0.022497 0.039889 0.046779 0.049390 -0.031632 0.052677 0.041194 0.122551 -0.100584 0.032894 0.067690 12.215008 8.413653 1.177735 1.791152 8.030340 3.755964 20.201032 0.047686 216 O 7.291670 5.843331 19.420632 -0.597663 31.346669 0.50095787E+03 0.11849279E+05 7.722575 6.823287 0.377517 2.121837 0.998653 29.163342 76.404429 0.743016 0.348512 -1.145786 0.003654 -0.017463 0.001803 0.017932 0.025804 -0.084661 0.039734 -0.012707 -0.331133 -0.156978 0.068078 0.088900 7.910159 5.881776 -1.666661 -0.290095 11.490849 0.836693 6.357853 0.010088 217 O 5.543858 3.074307 20.463650 -0.600972 40.919090 0.62364913E+03 0.15599663E+05 9.530827 7.793068 0.151292 2.087260 0.994449 28.835893 77.980855 0.670538 0.365181 -1.131179 0.040175 -0.017555 -0.029894 0.053064 -0.064717 -0.024763 -0.018833 0.014534 0.058532 -0.083921 0.027386 0.056535 10.710317 16.581216 -3.475983 -1.078917 7.066057 -0.000195 8.483679 0.042986 218 O 6.179317 0.946215 20.308965 -0.605711 28.399798 0.47525038E+03 0.11079056E+05 7.153581 6.613635 0.767983 2.254238 0.999697 28.650022 74.185896 0.761266 0.345135 -1.150142 0.024718 0.016523 0.001817 0.029787 0.010840 0.008015 0.004347 -0.199271 0.266214 -0.144851 0.055181 0.089670 7.146934 5.906049 1.193037 0.581772 8.871039 1.221691 6.663715 0.010999 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.999821 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= 33968 The rms potential error without charges in kcal/mol is= 6.05853 The rms potential error with partial charges in kcal/mol is= 0.47275 The RRMSE value at monopole order= 0.07803 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47417 The RRMSE value at monopole order with cloud penetration is= 0.07826 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46904 The RRMSE value at dipole order= 0.07742 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46026 The RRMSE value at dipole order with cloud penetration= 0.07597 ****************************************************** 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.