102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.684300 0.000000 0.000000 }, { 5.342155 12.380724 0.000000 }, { 5.342168 1.249567 13.291072 }] Mn 9.946231 0.622063 1.453113 1.018898 Mn 9.946238 6.193082 5.192423 1.017709 Mn 11.422392 13.008228 11.837959 1.018163 Mn 11.422385 7.437209 8.098649 1.017699 Mn 11.019686 3.407573 3.322768 1.133014 Mn 10.348937 10.222718 9.968304 1.132800 H 7.641428 3.302634 11.253551 0.119364 H 8.869053 4.821656 10.001532 0.120580 H 17.929343 7.846936 12.062977 0.120885 H 11.468530 5.075462 0.124936 0.113746 H 9.067774 2.566596 5.953071 0.112316 H 12.928014 11.310877 5.121050 0.120976 H 12.983575 4.762079 8.683057 0.118361 H 14.211202 3.243056 9.935076 0.119479 H 17.929339 12.598501 7.873631 0.122253 H 11.468537 1.739683 6.520600 0.112562 H 9.067768 4.248549 0.692465 0.110667 H 7.585858 7.884992 1.524486 0.121823 H 13.727195 10.327657 2.037521 0.119344 H 12.499570 8.808635 3.289540 0.120575 H 3.439280 5.783355 1.228095 0.120888 H 9.900093 8.554829 13.166136 0.113750 H 12.300849 11.063695 7.338001 0.112323 H 8.440609 2.319414 8.170022 0.120978 H 8.385048 8.868212 4.608015 0.118367 H 7.157421 10.387235 3.355996 0.119489 H 3.439284 1.031790 5.417441 0.122263 H 9.900086 11.890608 6.770472 0.112582 H 12.300855 9.381742 12.598607 0.110683 H 13.782765 5.745299 11.766586 0.121827 C 11.407628 2.426250 0.056620 0.618829 C 6.783480 4.661689 12.482443 -0.033473 C 7.584801 4.211762 11.439360 -0.101877 C 8.303854 5.125293 10.673794 -0.102634 C 8.180985 6.484465 10.907052 -0.017497 C 7.348680 6.933732 11.918104 -0.099782 C 17.348117 6.020072 12.720486 -0.098135 C 9.014360 7.457627 10.105468 0.612457 C 8.853016 0.911152 3.899866 0.597740 C 8.403209 0.768738 5.319087 -0.016728 C 8.646813 1.785130 6.230987 -0.104190 C 13.102169 11.989486 5.732306 -0.106002 C 11.407638 4.388896 6.588916 0.620047 C 12.125623 3.403024 7.454165 -0.035119 C 12.926947 3.852950 8.497248 -0.100033 C 13.646001 2.939420 9.262814 -0.101378 C 13.523131 1.580248 9.029556 -0.017742 C 12.690823 1.130981 8.018504 -0.103286 C 12.005958 2.044640 7.216122 -0.094944 C 19.698662 12.987810 9.831140 0.613436 C 8.853017 5.903993 2.745670 0.597986 C 8.403206 6.046407 1.326449 -0.017191 C 8.646807 5.030015 0.414549 -0.100846 C 7.760011 7.206384 0.913230 -0.107910 C 9.960995 11.204041 13.234452 0.618834 C 14.585143 8.968602 0.808629 -0.033467 C 13.783822 9.418529 1.851712 -0.101904 C 13.064769 8.504998 2.617278 -0.102633 C 13.187638 7.145826 2.384020 -0.017511 C 14.019943 6.696559 1.372968 -0.099785 C 4.020506 7.610219 0.570586 -0.098132 C 12.354263 6.172664 3.185604 0.612473 C 12.515607 12.719139 9.391206 0.597688 C 12.965414 12.861553 7.971985 -0.016685 C 12.721810 11.845161 7.060085 -0.104199 C 8.266454 1.640805 7.558766 -0.106002 C 9.960985 9.241395 6.702156 0.620031 C 9.243000 10.227267 5.836907 -0.035091 C 8.441676 9.777341 4.793824 -0.100025 C 7.722622 10.690871 4.028258 -0.101366 C 7.845492 12.050043 4.261516 -0.017756 C 8.677800 12.499310 5.272568 -0.103270 C 9.362665 11.585651 6.074950 -0.094930 C 1.669961 0.642481 3.459932 0.613490 C 12.515606 7.726298 10.545402 0.597968 C 12.965417 7.583884 11.964623 -0.017172 C 12.721816 8.600276 12.876523 -0.100836 C 13.608612 6.423907 12.377842 -0.107917 O 5.950105 2.472061 12.972618 -0.575441 O 10.889441 2.791397 1.147418 -0.575223 O 8.971624 8.675950 10.418207 -0.569220 O 9.717386 6.952155 9.198485 -0.574269 O 9.394710 1.984546 3.524394 -0.597813 O 14.024221 12.333362 3.113699 -0.548857 O 11.292248 5.592651 6.963990 -0.575939 O 10.889447 4.023748 5.498118 -0.575464 O 8.971624 11.769486 9.518401 -0.569012 O 4.375235 1.112558 10.738123 -0.575318 O 9.394711 4.830600 3.121142 -0.598000 O 8.682070 6.862508 3.531837 -0.549441 O 15.418518 11.158230 0.318454 -0.575537 O 10.479182 10.838894 12.143654 -0.575117 O 12.396999 4.954341 2.872865 -0.569246 O 11.651237 6.678136 4.092587 -0.574258 O 11.973913 11.645745 9.766678 -0.597790 O 7.344402 1.296929 10.177373 -0.548869 O 10.076375 8.037640 6.327082 -0.575955 O 10.479176 9.606543 7.792954 -0.575412 O 12.396999 1.860805 3.772671 -0.568982 O 6.309088 12.517733 2.552949 -0.575320 O 11.973912 8.799691 10.169930 -0.597962 O 12.686553 6.767783 9.759235 -0.549454 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 9.946231 0.622063 1.453113 1.018898 158.576439 0.36902015E+04 0.13860458E+06 23.057675 19.212722 0.183160 1.845482 0.999967 54.026383 158.169342 0.434730 0.375110 -1.167061 -0.005177 -0.041205 -0.031624 0.052199 -0.062361 0.050549 -0.036838 -0.000262 -0.029460 -0.061721 -0.039965 0.101686 27.320483 19.264483 2.969847 -2.927572 27.163658 3.949336 35.533310 4.755457 2 Mn 9.946238 6.193082 5.192423 1.017709 158.822292 0.36973031E+04 0.13894273E+06 23.083551 19.233017 0.182003 1.844803 0.999963 54.064971 158.340311 0.434424 0.375181 -1.166967 -0.005033 0.040639 0.031789 0.051840 0.062128 -0.050031 -0.037017 0.000220 -0.028625 -0.061157 -0.040106 0.101264 27.352397 19.283474 -2.972948 2.936250 27.195587 3.957166 35.578131 4.751212 3 Mn 11.422392 13.008228 11.837959 1.018163 158.647525 0.36922574E+04 0.13870289E+06 23.065531 19.218992 0.182505 1.845216 0.999967 54.036471 158.217546 0.434622 0.375146 -1.167018 0.005133 0.041207 0.031572 0.052165 -0.062284 0.050455 -0.036828 -0.000421 -0.029407 -0.061640 -0.039917 0.101557 27.330061 19.270677 2.971133 -2.928691 27.173226 3.951147 35.546280 4.754549 4 Mn 11.422385 7.437209 8.098649 1.017699 158.824599 0.36973677E+04 0.13894586E+06 23.083850 19.233248 0.181966 1.844791 0.999963 54.065165 158.341621 0.434419 0.375184 -1.166964 0.005019 -0.040645 -0.031776 0.051836 0.062115 -0.050008 -0.037012 0.000190 -0.028623 -0.061141 -0.040095 0.101236 27.352773 19.283679 -2.973036 2.936272 27.196108 3.957330 35.578533 4.751235 5 Mn 11.019686 3.407573 3.322768 1.133014 157.635185 0.29539603E+04 0.10561711E+06 24.117841 18.300519 -0.018511 1.806245 0.999861 51.744886 150.907804 0.402924 0.425161 -1.123910 -0.023482 0.000487 0.000225 0.023488 -0.000362 -0.000112 -0.010309 0.173570 0.095119 -0.103425 0.032492 0.070933 30.485517 20.383364 0.000185 -0.001020 42.002298 -0.315396 29.070890 4.693527 6 Mn 10.348937 10.222718 9.968304 1.132800 157.646348 0.29542175E+04 0.10562895E+06 24.119314 18.301583 -0.018580 1.806201 0.999860 51.747570 150.919162 0.402902 0.425173 -1.123898 0.023478 -0.000475 -0.000221 0.023483 -0.000360 -0.000098 -0.010287 0.173552 0.095106 -0.103411 0.032485 0.070926 30.487474 20.384485 0.000154 -0.000893 42.005734 -0.315101 29.072204 4.693506 7 H 7.641428 3.302634 11.253551 0.119364 1.141974 0.79210052E+01 0.77652960E+02 1.797755 1.636746 -1.297697 2.263201 0.994813 3.622403 10.169497 0.492623 1.268276 -0.709761 0.003527 -0.035951 -0.011605 0.037942 -0.002725 -0.008117 0.000597 -0.007523 -0.010087 -0.010987 0.003095 0.007892 1.882874 1.450163 0.091199 -0.085337 2.628404 0.319859 1.570055 -0.000117 8 H 8.869053 4.821656 10.001532 0.120580 1.028976 0.72858959E+01 0.69611392E+02 1.659952 1.560572 -0.882461 2.463012 0.999242 3.331474 9.088029 0.511438 1.253476 -0.715307 0.023810 -0.015796 -0.026537 0.038995 -0.005411 -0.010841 0.007834 -0.009605 -0.004696 -0.013794 -0.002610 0.016404 1.701034 1.704171 -0.087970 -0.482474 1.554842 0.203262 1.844088 -0.000075 9 H 17.929343 7.846936 12.062977 0.120885 1.145891 0.86914508E+01 0.86332677E+02 1.752517 1.683300 -1.041244 2.388525 0.997816 3.384203 9.253972 0.504384 1.222537 -0.723557 -0.008263 0.040004 0.006297 0.041331 -0.010095 -0.010266 0.004198 -0.018660 -0.019445 -0.017219 -0.002396 0.019615 1.764412 1.505636 0.043527 -0.057957 2.268908 0.120450 1.518692 -0.000096 10 H 11.468530 5.075462 0.124936 0.113746 1.047533 0.76473915E+01 0.75175034E+02 1.776991 1.672095 -1.268172 2.280638 0.993956 3.756622 10.965330 0.454471 1.371007 -0.688108 -0.018941 0.016110 0.029969 0.038941 -0.002985 -0.013116 0.005410 -0.019215 -0.002969 -0.018805 0.003237 0.015568 1.830999 1.922760 -0.097848 -0.474139 1.576297 0.191606 1.993939 -0.000288 11 H 9.067774 2.566596 5.953071 0.112316 1.109318 0.78735381E+01 0.77571055E+02 1.807940 1.666115 -1.240414 2.285582 0.995253 3.734248 10.733545 0.470225 1.322121 -0.697900 0.015011 0.032248 -0.010467 0.037078 0.003868 -0.000228 0.002792 -0.019134 0.010969 -0.012185 0.002485 0.009700 1.891359 1.820590 0.543352 -0.214806 2.173314 -0.284219 1.680173 -0.000171 12 H 12.928014 11.310877 5.121050 0.120976 1.001307 0.71707131E+01 0.68368060E+02 1.642766 1.558685 -0.844024 2.483404 0.999462 3.332730 9.138413 0.505626 1.270533 -0.711544 -0.008225 -0.029242 -0.024725 0.039167 0.010174 0.000336 0.006399 -0.021580 0.006080 -0.016092 -0.000312 0.016403 1.667740 1.406620 0.169385 0.004775 1.786763 0.408328 1.809837 -0.000069 13 H 12.983575 4.762079 8.683057 0.118361 1.138710 0.78912322E+01 0.77238575E+02 1.789367 1.629946 -1.273011 2.272787 0.995042 3.614683 10.118499 0.495660 1.262505 -0.711028 0.003652 0.036385 0.011709 0.038396 0.002736 0.008199 0.000478 -0.007423 -0.009968 -0.011051 0.003203 0.007848 1.873580 1.444340 -0.090381 0.084703 2.613152 0.317286 1.563247 -0.000125 14 H 14.211202 3.243056 9.935076 0.119479 1.030217 0.72953123E+01 0.69714487E+02 1.660439 1.560904 -0.881824 2.463052 0.999203 3.333074 9.089254 0.511784 1.252391 -0.715558 0.024040 0.016037 0.027042 0.039578 0.005451 0.010898 0.007733 -0.009433 -0.004593 -0.013785 -0.002582 0.016367 1.701590 1.704791 0.088141 0.482889 1.555173 0.203453 1.844806 -0.000073 15 H 17.929339 12.598501 7.873631 0.122253 1.142021 0.86602161E+01 0.85982634E+02 1.752314 1.683337 -1.054487 2.384492 0.997704 3.378230 9.248708 0.502782 1.227000 -0.722582 -0.008313 -0.039558 -0.006173 0.040891 0.010033 0.010261 0.004131 -0.018473 -0.019373 -0.017160 -0.002317 0.019477 1.764142 1.505864 -0.043688 0.058004 2.267689 0.120156 1.518872 -0.000095 16 H 11.468537 1.739683 6.520600 0.112562 1.051172 0.76780611E+01 0.75541822E+02 1.779904 1.674491 -1.267565 2.280181 0.993916 3.763114 10.984157 0.454595 1.369448 -0.688397 -0.019361 -0.016294 -0.030258 0.039445 0.003021 0.013012 0.005630 -0.019172 -0.003105 -0.018701 0.002982 0.015719 1.834147 1.926263 0.098272 0.475878 1.578446 0.192243 1.997731 -0.000288 17 H 9.067768 4.248549 0.692465 0.110667 1.112051 0.78919885E+01 0.77744554E+02 1.805490 1.663911 -1.218336 2.293704 0.995525 3.733758 10.707349 0.472626 1.315543 -0.699254 0.015637 -0.032934 0.010269 0.037876 -0.003726 0.000158 0.002602 -0.019223 0.011835 -0.012306 0.002814 0.009492 1.888727 1.818041 -0.542372 0.214419 2.170307 -0.283807 1.677833 -0.000175 18 H 7.585858 7.884992 1.524486 0.121823 0.997440 0.71355193E+01 0.67928840E+02 1.636456 1.553240 -0.834771 2.487158 0.999520 3.324082 9.098982 0.507451 1.267894 -0.712123 -0.008501 0.028916 0.024546 0.038870 -0.010019 -0.000141 0.006528 -0.021545 0.006002 -0.016016 -0.000339 0.016355 1.661135 1.401959 -0.168245 -0.004624 1.779223 0.405281 1.802223 -0.000065 19 H 13.727195 10.327657 2.037521 0.119344 1.142072 0.79218223E+01 0.77662654E+02 1.797819 1.636802 -1.297772 2.263148 0.994812 3.622564 10.169923 0.492630 1.268231 -0.709770 -0.003530 0.035948 0.011607 0.037940 -0.002729 -0.008116 0.000602 -0.007524 -0.010079 -0.010986 0.003088 0.007897 1.882943 1.450212 0.091206 -0.085343 2.628508 0.319874 1.570110 -0.000115 20 H 12.499570 8.808635 3.289540 0.120575 1.028999 0.72860941E+01 0.69613752E+02 1.659974 1.560592 -0.882469 2.463003 0.999242 3.331519 9.088179 0.511435 1.253473 -0.715308 -0.023809 0.015795 0.026536 0.038994 -0.005411 -0.010841 0.007834 -0.009606 -0.004695 -0.013795 -0.002608 0.016403 1.701057 1.704195 -0.087971 -0.482485 1.554862 0.203265 1.844115 -0.000075 21 H 3.439280 5.783355 1.228095 0.120888 1.145901 0.86915316E+01 0.86333548E+02 1.752512 1.683295 -1.041249 2.388520 0.997816 3.384220 9.253976 0.504391 1.222519 -0.723561 0.008263 -0.040003 -0.006298 0.041330 -0.010096 -0.010267 0.004198 -0.018660 -0.019446 -0.017220 -0.002395 0.019616 1.764407 1.505634 0.043528 -0.057957 2.268898 0.120448 1.518688 -0.000096 22 H 9.900093 8.554829 13.166136 0.113750 1.047555 0.76475835E+01 0.75177364E+02 1.777009 1.672110 -1.268231 2.280609 0.993955 3.756663 10.965468 0.454471 1.370998 -0.688109 0.018940 -0.016111 -0.029969 0.038941 -0.002986 -0.013115 0.005412 -0.019213 -0.002969 -0.018804 0.003234 0.015570 1.831018 1.922781 -0.097850 -0.474147 1.576312 0.191609 1.993961 -0.000288 23 H 12.300849 11.063695 7.338001 0.112323 1.109319 0.78735459E+01 0.77571151E+02 1.807938 1.666114 -1.240457 2.285563 0.995253 3.734249 10.733549 0.470225 1.322118 -0.697900 -0.015009 -0.032248 0.010469 0.037078 0.003868 -0.000227 0.002791 -0.019132 0.010959 -0.012182 0.002482 0.009700 1.891356 1.820587 0.543350 -0.214805 2.173310 -0.284217 1.680172 -0.000171 24 H 8.440609 2.319414 8.170022 0.120978 1.001302 0.71706846E+01 0.68367829E+02 1.642772 1.558692 -0.844085 2.483379 0.999462 3.332728 9.138458 0.505619 1.270548 -0.711540 0.008226 0.029241 0.024726 0.039167 0.010173 0.000338 0.006400 -0.021579 0.006067 -0.016088 -0.000317 0.016405 1.667746 1.406626 0.169386 0.004775 1.786770 0.408329 1.809844 -0.000068 25 H 8.385048 8.868212 4.608015 0.118367 1.138695 0.78910862E+01 0.77236530E+02 1.789324 1.629911 -1.273011 2.272787 0.995042 3.614627 10.118191 0.495676 1.262473 -0.711035 -0.003652 -0.036384 -0.011709 0.038396 0.002736 0.008198 0.000478 -0.007422 -0.009966 -0.011049 0.003202 0.007848 1.873533 1.444309 -0.090376 0.084700 2.613079 0.317275 1.563211 -0.000123 26 H 7.157421 10.387235 3.355996 0.119489 1.030176 0.72949516E+01 0.69710209E+02 1.660401 1.560871 -0.881729 2.463103 0.999204 3.332989 9.088981 0.511787 1.252399 -0.715557 -0.024039 -0.016037 -0.027045 0.039579 0.005449 0.010899 0.007731 -0.009435 -0.004586 -0.013786 -0.002579 0.016365 1.701551 1.704752 0.088140 0.482874 1.555137 0.203448 1.844763 -0.000071 27 H 3.439284 1.031790 5.417441 0.122263 1.141995 0.86599667E+01 0.85979510E+02 1.752286 1.683311 -1.054467 2.384507 0.997705 3.378178 9.248521 0.502786 1.226998 -0.722583 0.008313 0.039560 0.006176 0.040893 0.010033 0.010262 0.004130 -0.018474 -0.019373 -0.017162 -0.002316 0.019477 1.764113 1.505840 -0.043685 0.058002 2.267649 0.120155 1.518849 -0.000096 28 H 9.900086 11.890608 6.770472 0.112582 1.051120 0.76776088E+01 0.75536449E+02 1.779865 1.674458 -1.267575 2.280188 0.993916 3.763023 10.983914 0.454592 1.369474 -0.688392 0.019361 0.016295 0.030261 0.039448 0.003021 0.013013 0.005631 -0.019172 -0.003108 -0.018701 0.002981 0.015720 1.834105 1.926218 0.098269 0.475860 1.578414 0.192237 1.997684 -0.000288 29 H 12.300855 9.381742 12.598607 0.110683 1.111976 0.78913776E+01 0.77737492E+02 1.805458 1.663884 -1.218290 2.293736 0.995526 3.733675 10.707246 0.472611 1.315603 -0.699242 -0.015632 0.032936 -0.010271 0.037877 -0.003725 0.000157 0.002600 -0.019225 0.011838 -0.012307 0.002816 0.009491 1.888692 1.818008 -0.542354 0.214412 2.170262 -0.283798 1.677805 -0.000174 30 H 13.782765 5.745299 11.766586 0.121827 0.997437 0.71354852E+01 0.67928278E+02 1.636435 1.553222 -0.834792 2.487148 0.999520 3.324066 9.098854 0.507463 1.267871 -0.712128 0.008502 -0.028914 -0.024548 0.038871 -0.010018 -0.000142 0.006528 -0.021544 0.006002 -0.016015 -0.000340 0.016355 1.661114 1.401943 -0.168241 -0.004624 1.779199 0.405273 1.802201 -0.000070 31 C 11.407628 2.426250 0.056620 0.618829 24.929368 0.23919953E+03 0.48959280E+04 7.846181 5.476489 0.114271 2.103457 0.999613 21.788268 60.544811 0.636438 0.470192 -1.021280 -0.026245 -0.052984 0.042474 0.072802 -0.053229 0.076785 0.009229 0.105023 -0.066942 -0.094499 -0.025192 0.119691 9.657354 6.372875 2.464071 -3.045521 12.191490 -0.653005 10.407698 0.022228 32 C 6.783480 4.661689 12.482443 -0.033473 36.345411 0.42687716E+03 0.98979542E+04 9.419628 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0.23923558E+03 0.48973759E+04 7.850862 5.479077 0.111826 2.102760 0.999637 21.791917 60.580574 0.635840 0.470566 -1.020968 -0.026470 0.053433 -0.042166 0.073032 0.052949 -0.076417 0.009686 0.104941 -0.065220 -0.094403 -0.024635 0.119039 9.663767 6.376887 -2.466536 3.047585 12.201169 -0.654265 10.413245 0.022213 44 C 12.125623 3.403024 7.454165 -0.035119 36.400883 0.42765216E+03 0.99201395E+04 9.426910 6.811622 0.215707 2.077668 0.999373 26.880154 74.463826 0.648989 0.406857 -1.080397 0.027508 -0.033079 0.026033 0.050285 -0.007279 -0.002510 0.005918 -0.000574 0.025345 -0.011803 -0.000689 0.012492 11.447244 8.998154 -2.893779 5.047007 14.353554 -2.070459 10.990023 -0.001407 45 C 12.926947 3.852950 8.497248 -0.100033 34.669276 0.42692458E+03 0.10023816E+05 9.343353 6.985508 -0.072926 1.954584 0.999419 29.229713 84.866068 0.608623 0.428624 -1.053138 -0.001407 -0.028857 0.006336 0.029578 0.009480 -0.013198 0.014932 -0.006671 -0.022520 -0.026578 0.010033 0.016545 10.807390 9.154427 -2.673063 4.708786 12.941679 -0.714820 10.326063 0.002605 46 C 13.646001 2.939420 9.262814 -0.101378 33.055350 0.41785682E+03 0.97337169E+04 8.963201 6.841361 0.055494 1.992608 0.999682 28.940918 83.006881 0.625988 0.420038 -1.061162 -0.013002 -0.000006 -0.018352 0.022491 0.010455 0.006482 0.017631 0.017334 0.014166 -0.023494 -0.000087 0.023581 10.258791 8.673041 -2.963908 4.039819 13.327753 -1.308222 8.775580 0.001378 47 C 13.523131 1.580248 9.029556 -0.017742 36.537321 0.42435396E+03 0.98196497E+04 9.475978 6.786689 0.108753 2.042154 0.999317 26.797365 74.022095 0.650309 0.407023 -1.080831 -0.024728 0.028732 -0.024833 0.045317 0.006330 -0.010343 0.004143 0.007615 0.020457 -0.014776 0.000328 0.014448 11.676819 10.631517 -3.809145 5.851596 13.589752 -2.230159 10.809186 0.006471 48 C 12.690823 1.130981 8.018504 -0.103286 32.039157 0.42065215E+03 0.98365148E+04 8.837109 6.904507 -0.012735 1.973438 0.999529 29.139885 84.334136 0.616332 0.424985 -1.055766 -0.000646 0.023955 -0.003487 0.024216 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0.625998 0.420035 -1.061166 0.013007 0.000007 0.018349 0.022491 0.010454 0.006485 0.017630 0.017323 0.014201 -0.023490 -0.000094 0.023584 10.258560 8.672849 -2.963798 4.039711 13.327427 -1.308155 8.775404 0.001380 71 C 7.845492 12.050043 4.261516 -0.017756 36.537041 0.42435264E+03 0.98195931E+04 9.475863 6.786635 0.108821 2.042174 0.999317 26.797341 74.021474 0.650319 0.407018 -1.080837 0.024725 -0.028732 0.024834 0.045317 0.006324 -0.010334 0.004143 0.007599 0.020480 -0.014767 0.000328 0.014439 11.676640 10.631365 -3.809023 5.851510 13.589485 -2.230070 10.809071 0.006475 72 C 8.677800 12.499310 5.272568 -0.103270 32.038725 0.42064667E+03 0.98363431E+04 8.836996 6.904439 -0.012745 1.973437 0.999529 29.139653 84.332959 0.616339 0.424982 -1.055769 0.000636 -0.023956 0.003497 0.024218 0.016809 -0.018126 0.004715 -0.011356 -0.037087 -0.029878 0.004420 0.025458 10.063094 9.377946 -2.445253 4.790196 10.767481 -1.335712 10.043855 0.001468 73 C 9.362665 11.585651 6.074950 -0.094930 33.877236 0.44631742E+03 0.10610803E+05 9.250386 7.166016 -0.137517 1.934577 0.999138 29.514397 86.618854 0.597116 0.431462 -1.049951 -0.025140 -0.001591 -0.015348 0.029498 0.013220 -0.003819 0.012978 0.016557 0.023848 -0.024916 0.009612 0.015304 10.626598 9.154912 -2.611305 4.164722 13.226488 -1.335476 9.498396 0.002473 74 C 1.669961 0.642481 3.459932 0.613490 23.764146 0.24740146E+03 0.51006538E+04 7.616701 5.577059 0.028180 2.070443 0.999504 21.978058 61.058609 0.630149 0.471454 -1.021799 -0.033770 0.043510 -0.042101 0.069326 0.037800 -0.081325 -0.003905 0.074293 0.058824 -0.078367 -0.032371 0.110738 9.164867 8.039390 -2.374399 3.976075 10.775998 -0.832890 8.679214 0.016286 75 C 12.515606 7.726298 10.545402 0.597968 24.703267 0.24912314E+03 0.51466185E+04 7.798450 5.578712 -0.039118 2.043364 0.999502 22.203899 61.809899 0.632868 0.468473 -1.023111 -0.013179 0.012136 -0.059290 0.061937 0.049911 -0.050599 -0.012143 0.076435 -0.224599 -0.090410 -0.023589 0.113999 9.451078 6.582657 -2.228597 3.295667 8.904930 -0.057095 12.865645 0.018764 76 C 12.965417 7.583884 11.964623 -0.017172 36.014465 0.42191809E+03 0.97521182E+04 9.387188 6.773645 0.134292 2.053420 0.999315 26.670144 73.699514 0.649811 0.407801 -1.079997 0.015132 -0.004349 0.042332 0.045165 0.002224 -0.005612 -0.000811 -0.001036 -0.014181 -0.007959 0.001410 0.006550 11.459942 8.380907 -3.359208 4.561564 9.640876 -0.816007 16.358043 -0.000523 77 C 12.721816 8.600276 12.876523 -0.100836 33.182830 0.43135648E+03 0.10165465E+05 9.111243 7.036521 -0.071362 1.955424 0.999442 29.364125 85.728313 0.603815 0.430438 -1.050845 0.011441 -0.018124 0.009298 0.023363 -0.001761 -0.005392 -0.010579 -0.007342 -0.058581 -0.023709 0.007168 0.016541 10.401268 7.851029 -3.003591 3.138066 9.308999 -0.089975 14.043777 0.002082 78 C 13.608612 6.423907 12.377842 -0.107917 33.292090 0.42391903E+03 0.99119891E+04 9.021326 6.896441 0.074111 1.998107 0.999664 29.062146 83.550305 0.622630 0.420725 -1.060575 0.000305 0.016465 0.017505 0.024034 0.001026 -0.009545 0.017552 -0.013619 -0.027598 -0.023024 0.000905 0.022119 10.394126 8.316166 -3.423071 3.951736 9.345603 -1.172641 13.520610 0.002431 79 O 5.950105 2.472061 12.972618 -0.575441 46.051176 0.58393762E+03 0.14336211E+05 10.219188 7.462577 0.063237 2.072318 0.995218 27.945911 74.331371 0.697583 0.357637 -1.139623 0.018461 0.043290 -0.005485 0.047380 -0.000352 0.047859 0.011667 -0.005871 -0.083574 -0.061336 0.016675 0.044661 12.669639 6.659556 2.813801 -0.208128 20.346949 4.455659 11.002414 0.065702 80 O 10.889441 2.791397 1.147418 -0.575223 45.818275 0.64995931E+03 0.16370477E+05 10.184708 7.909739 -0.019994 2.039112 0.994272 28.358217 76.099024 0.673692 0.360969 -1.138354 0.022184 0.019517 -0.034758 0.045620 -0.046087 0.008866 0.013281 0.101037 0.022697 -0.075107 0.010291 0.064816 12.108107 7.809347 -0.503954 -3.804513 10.396307 1.668012 18.118668 0.064641 81 O 8.971624 8.675950 10.418207 -0.569220 33.724768 0.49539653E+03 0.11662781E+05 8.221713 6.831067 0.434040 2.195219 0.996853 27.325059 70.976101 0.736549 0.353228 -1.144125 -0.024274 -0.028541 -0.006677 0.038058 -0.022906 0.063423 0.015848 -0.053529 -0.039627 -0.086530 0.037802 0.048729 9.324674 6.426961 2.447065 -0.748915 15.031384 0.217905 6.515675 0.047926 82 O 9.717386 6.952155 9.198485 -0.574269 37.524890 0.55366572E+03 0.13424133E+05 8.896125 7.291457 0.139552 2.093027 0.996581 27.891230 73.918207 0.701544 0.360091 -1.136759 -0.027057 0.011662 0.026332 0.039515 -0.047644 0.013446 0.011887 0.074122 0.093151 -0.078408 0.030386 0.048023 10.178293 10.428697 -0.309527 -5.911271 7.192007 1.043578 12.914175 0.055149 83 O 9.394710 1.984546 3.524394 -0.597813 43.580158 0.60177661E+03 0.14917647E+05 9.908863 7.640780 -0.000284 2.037642 0.995381 28.732983 77.334016 0.679156 0.363807 -1.132333 -0.048688 -0.008471 0.030639 0.058147 -0.018925 0.016270 -0.040923 -0.001296 -0.175282 -0.075162 0.012656 0.062507 11.854946 9.768998 5.114800 -3.116620 15.497339 -3.461495 10.298500 0.059725 84 O 14.024221 12.333362 3.113699 -0.548857 32.327497 0.46081320E+03 0.10641399E+05 7.966751 6.546827 0.537680 2.231431 0.997524 26.847400 68.797458 0.760439 0.348793 -1.149116 -0.003304 -0.002847 0.035715 0.035980 -0.027240 0.016869 0.056387 -0.002999 -0.062585 -0.074059 0.016507 0.057552 8.918666 6.045913 1.082306 -0.890106 10.116869 3.982731 10.593216 0.033867 85 O 11.292248 5.592651 6.963990 -0.575939 46.061758 0.58404557E+03 0.14340034E+05 10.222389 7.464108 0.066033 2.073409 0.995125 27.946259 74.343972 0.697368 0.357718 -1.139519 0.018871 -0.042381 0.005684 0.046739 0.000330 -0.048276 0.011581 -0.004932 -0.083305 -0.061513 0.016218 0.045294 12.674487 6.661481 -2.815046 0.208102 20.357516 4.457619 11.004466 0.065667 86 O 10.889447 4.023748 5.498118 -0.575464 45.807749 0.64981075E+03 0.16365573E+05 10.182348 7.908081 -0.021629 2.038699 0.994317 28.355470 76.085507 0.673869 0.360900 -1.138424 0.022238 -0.019392 0.034840 0.045655 0.045774 -0.008827 0.013074 0.100601 0.022585 -0.074655 0.010185 0.064470 12.104958 7.808055 0.504307 3.803354 10.393882 1.667460 18.112936 0.064553 87 O 8.971624 11.769486 9.518401 -0.569012 33.726004 0.49542027E+03 0.11663405E+05 8.221683 6.831225 0.437293 2.196092 0.996794 27.324727 70.973950 0.736546 0.353228 -1.144133 -0.023857 0.028645 0.007083 0.037945 0.023160 -0.063020 0.015917 -0.054085 -0.038640 -0.086326 0.037887 0.048439 9.324448 6.427220 -2.446652 0.749383 15.029825 0.217956 6.516300 0.047912 88 O 4.375235 1.112558 10.738123 -0.575318 37.594265 0.55489541E+03 0.13462237E+05 8.909224 7.301358 0.142599 2.093436 0.996578 27.916403 74.022521 0.700765 0.360269 -1.136549 -0.027123 -0.011413 -0.026022 0.039282 0.047228 -0.013770 0.011533 0.073733 0.092923 -0.077882 0.029856 0.048027 10.194303 10.445249 0.309617 5.922422 7.202396 1.045119 12.935265 0.055169 89 O 9.394711 4.830600 3.121142 -0.598000 43.592394 0.60198459E+03 0.14924025E+05 9.910407 7.641795 0.003822 2.038675 0.995410 28.738124 77.349899 0.679155 0.363778 -1.132361 -0.049310 0.008808 -0.030534 0.058663 0.018849 -0.016549 -0.040957 -0.000819 -0.173160 -0.074690 0.012415 0.062275 11.856807 9.770692 -5.115872 3.116936 15.500048 -3.461923 10.299683 0.059688 90 O 8.682070 6.862508 3.531837 -0.549441 32.354378 0.46130076E+03 0.10655896E+05 7.972058 6.551402 0.534363 2.230323 0.997467 26.856043 68.838962 0.759949 0.348912 -1.148972 -0.003151 0.003796 -0.035114 0.035459 0.027090 -0.016867 0.056102 -0.003078 -0.063230 -0.073808 0.016519 0.057289 8.924251 6.050405 -1.082822 0.891806 10.120817 3.983925 10.601531 0.033857 91 O 15.418518 11.158230 0.318454 -0.575537 46.054581 0.58399326E+03 0.14337937E+05 10.219694 7.462944 0.063211 2.072282 0.995219 27.947335 74.336410 0.697563 0.357638 -1.139621 -0.018412 -0.043321 0.005411 0.047381 -0.000350 0.047865 0.011658 -0.005855 -0.083595 -0.061340 0.016671 0.044670 12.670280 6.659884 2.814007 -0.208176 20.347969 4.455778 11.002988 0.065716 92 O 10.479182 10.838894 12.143654 -0.575117 45.812071 0.64985559E+03 0.16367201E+05 10.183823 7.909118 -0.020010 2.039155 0.994269 28.355892 76.091088 0.673718 0.360969 -1.138354 -0.022150 -0.019460 0.034728 0.045556 -0.046079 0.008861 0.013283 0.101034 0.022726 -0.075105 0.010301 0.064804 12.106988 7.808745 -0.503919 -3.804147 10.395322 1.667824 18.116897 0.064606 93 O 12.396999 4.954341 2.872865 -0.569246 33.725765 0.49541455E+03 0.11663315E+05 8.221880 6.831195 0.434069 2.195219 0.996853 27.325506 70.977665 0.736541 0.353229 -1.144124 0.024281 0.028549 0.006672 0.038067 -0.022907 0.063426 0.015850 -0.053522 -0.039612 -0.086532 0.037800 0.048732 9.324873 6.427105 2.447163 -0.748944 15.031709 0.217894 6.515805 0.047942 94 O 11.651237 6.678136 4.092587 -0.574258 37.524991 0.55366722E+03 0.13424185E+05 8.896170 7.291487 0.139535 2.093025 0.996581 27.891163 73.918190 0.701540 0.360093 -1.136757 0.027064 -0.011660 -0.026328 0.039517 -0.047642 0.013448 0.011888 0.074119 0.093153 -0.078407 0.030385 0.048022 10.178353 10.428756 -0.309512 -5.911326 7.192026 1.043563 12.914278 0.055145 95 O 11.973913 11.645745 9.766678 -0.597790 43.578392 0.60174765E+03 0.14916772E+05 9.908687 7.640660 -0.000288 2.037665 0.995380 28.732015 77.331393 0.679152 0.363813 -1.132327 0.048672 0.008503 -0.030581 0.058107 -0.018912 0.016258 -0.040923 -0.001301 -0.175241 -0.075149 0.012662 0.062487 11.854720 9.768805 5.114670 -3.116507 15.497070 -3.461340 10.298287 0.059695 96 O 7.344402 1.296929 10.177373 -0.548869 32.328543 0.46083092E+03 0.10641946E+05 7.967052 6.547060 0.537654 2.231437 0.997524 26.847151 68.798025 0.760404 0.348805 -1.149102 0.003265 0.002808 -0.035661 0.035920 -0.027243 0.016855 0.056402 -0.003013 -0.062525 -0.074058 0.016486 0.057572 8.919013 6.046147 1.082345 -0.890169 10.117224 3.982880 10.593669 0.033840 97 O 10.076375 8.037640 6.327082 -0.575955 46.062064 0.58405107E+03 0.14340199E+05 10.222411 7.464129 0.066032 2.073403 0.995125 27.946466 74.344540 0.697370 0.357716 -1.139520 -0.018866 0.042381 -0.005674 0.046736 0.000331 -0.048280 0.011580 -0.004934 -0.083317 -0.061518 0.016221 0.045297 12.674504 6.661489 -2.815037 0.208094 20.357531 4.457651 11.004492 0.065673 98 O 10.479176 9.606543 7.792954 -0.575412 45.805680 0.64977652E+03 0.16364493E+05 10.182053 7.907879 -0.021693 2.038694 0.994316 28.354716 76.082935 0.673876 0.360900 -1.138424 -0.022236 0.019391 -0.034823 0.045641 0.045773 -0.008826 0.013077 0.100603 0.022600 -0.074658 0.010191 0.064467 12.104569 7.807832 0.504317 3.803194 10.393596 1.667499 18.112278 0.064552 99 O 12.396999 1.860805 3.772671 -0.568982 33.724951 0.49540252E+03 0.11662868E+05 8.221471 6.831069 0.437309 2.196101 0.996794 27.324453 70.972589 0.736561 0.353224 -1.144137 0.023873 -0.028636 -0.007065 0.037945 0.023169 -0.063029 0.015923 -0.054076 -0.038618 -0.086336 0.037886 0.048450 9.324180 6.427034 -2.446527 0.749345 15.029357 0.217987 6.516150 0.047927 100 O 6.309088 12.517733 2.552949 -0.575320 37.596014 0.55492642E+03 0.13463174E+05 8.909537 7.301588 0.142648 2.093438 0.996579 27.917057 74.024709 0.700751 0.360272 -1.136547 0.027173 0.011385 0.026019 0.039307 0.047219 -0.013789 0.011540 0.073721 0.092920 -0.077876 0.029846 0.048031 10.194695 10.445664 0.309608 5.922724 7.202625 1.045158 12.935795 0.055241 101 O 11.973912 8.799691 10.169930 -0.597962 43.590805 0.60195786E+03 0.14923195E+05 9.910179 7.641631 0.003779 2.038673 0.995410 28.737480 77.347699 0.679162 0.363779 -1.132361 0.049310 -0.008801 0.030531 0.058661 0.018844 -0.016543 -0.040952 -0.000818 -0.173170 -0.074689 0.012422 0.062267 11.856523 9.770436 -5.115742 3.116815 15.499745 -3.461824 10.299387 0.059676 102 O 12.686553 6.767783 9.759235 -0.549454 32.354790 0.46130765E+03 0.10656099E+05 7.972146 6.551464 0.534347 2.230316 0.997467 26.856160 68.839498 0.759943 0.348913 -1.148971 0.003151 -0.003792 0.035109 0.035453 0.027092 -0.016866 0.056105 -0.003076 -0.063233 -0.073812 0.016520 0.057292 8.924361 6.050463 -1.082838 0.891817 10.120961 3.983992 10.601658 0.033854 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.001074 The total net atomic charge of the unit cell is -0.000004 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= 94112 The rms potential error without charges in kcal/mol is= 3.32503 The rms potential error with partial charges in kcal/mol is= 0.59222 The RRMSE value at monopole order= 0.17811 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58741 The RRMSE value at monopole order with cloud penetration is= 0.17666 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52354 The RRMSE value at dipole order= 0.15745 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51677 The RRMSE value at dipole order with cloud penetration= 0.15542 ****************************************************** 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.