102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.697800 0.000000 0.000000 }, { 5.348881 12.385554 0.000000 }, { 5.348882 1.275668 13.291735 }] Mn 9.963928 0.624097 1.455578 1.018645 Mn 9.963915 6.206514 5.190290 1.017982 Mn 11.431635 13.037125 11.836157 1.018662 Mn 11.431648 7.454708 8.101445 1.017617 Mn 11.040334 3.415305 3.322934 1.133736 Mn 10.355229 10.245916 9.968801 1.133459 H 7.651048 3.326720 11.252783 0.119352 H 8.880224 4.841700 10.003360 0.119679 H 17.961580 7.865812 12.063579 0.121272 H 11.486220 5.076317 0.123613 0.113667 H 9.094189 2.573260 5.957356 0.112488 H 12.940035 11.332335 5.118647 0.120878 H 12.999949 4.779559 8.684820 0.118645 H 14.229127 3.264579 9.934243 0.119485 H 17.961577 12.626021 7.874024 0.120218 H 11.486217 1.754294 6.522254 0.113307 H 9.094192 4.257351 0.688512 0.111520 H 7.591145 7.883830 1.527220 0.120652 H 13.744515 10.334502 2.038952 0.119356 H 12.515339 8.819522 3.288375 0.119693 H 3.433983 5.795410 1.228156 0.121299 H 9.909343 8.584905 13.168122 0.113678 H 12.301374 11.087962 7.334379 0.112492 H 8.455528 2.328887 8.173088 0.120879 H 8.395614 8.881663 4.606915 0.118657 H 7.166436 10.396643 3.357492 0.119500 H 3.433986 1.035201 5.417711 0.120235 H 9.909346 11.906928 6.769481 0.113321 H 12.301371 9.403871 12.603223 0.111524 H 13.804418 5.777392 11.764515 0.120652 C 11.424177 2.427050 0.053964 0.619797 C 6.794151 4.684735 12.482003 -0.034706 C 7.595418 4.235784 11.439532 -0.101315 C 8.313240 5.147358 10.675523 -0.101717 C 8.192352 6.504999 10.905869 -0.017246 C 7.363271 6.952691 11.918433 -0.100783 C 17.373203 6.045508 12.720456 -0.096559 C 9.023571 7.477577 10.103845 0.613856 C 8.873819 0.923728 3.903915 0.596534 C 8.418091 0.782833 5.320150 -0.016183 C 8.666278 1.794929 6.233292 -0.104378 C 13.116547 12.010447 5.731662 -0.106321 C 11.424166 4.403561 6.591903 0.620002 C 12.143059 3.421544 7.455600 -0.034539 C 12.944322 3.870495 8.498071 -0.100744 C 13.662145 2.958921 9.262080 -0.100139 C 13.541262 1.601280 9.031734 -0.019377 C 12.712184 1.153588 8.019170 -0.099563 C 12.024315 2.060771 7.217146 -0.096293 C 19.721362 13.014256 9.833757 0.615631 C 8.873813 5.906883 2.741952 0.596320 C 8.418088 6.047778 1.325718 -0.016379 C 8.666280 5.035682 0.412575 -0.102882 C 7.767660 7.205718 0.914206 -0.106477 C 9.971386 11.234172 13.237771 0.619772 C 14.601412 8.976487 0.809732 -0.034678 C 13.800145 9.425438 1.852203 -0.101323 C 13.082323 8.513864 2.616212 -0.101705 C 13.203211 7.156223 2.385866 -0.017259 C 14.032292 6.708531 1.373302 -0.100784 C 4.022360 7.615714 0.571279 -0.096537 C 12.371992 6.183645 3.187890 0.613908 C 12.521744 12.737494 9.387820 0.596484 C 12.977472 12.878389 7.971585 -0.016157 C 12.729285 11.866293 7.058443 -0.104371 C 8.279016 1.650775 7.560073 -0.106321 C 9.971397 9.257661 6.699832 0.619989 C 9.252504 10.239678 5.836135 -0.034514 C 8.451241 9.790727 4.793664 -0.100738 C 7.733418 10.702301 4.029655 -0.100121 C 7.854301 12.059942 4.260001 -0.019380 C 8.683379 12.507634 5.272565 -0.099548 C 9.371248 11.600451 6.074589 -0.096279 C 1.674201 0.646966 3.457978 0.615671 C 12.521750 7.754339 10.549783 0.596260 C 12.977475 7.613444 11.966017 -0.016334 C 12.729283 8.625540 12.879160 -0.102891 C 13.627903 6.455504 12.377529 -0.106471 O 5.956516 2.498162 12.973398 -0.576107 O 10.907471 2.791785 1.146811 -0.576597 O 8.981847 8.695886 10.415536 -0.569977 O 9.726418 6.971202 9.197349 -0.574517 O 9.417266 1.993673 3.529221 -0.595499 O 14.050468 12.346163 3.116513 -0.550787 O 11.305418 5.608117 6.964205 -0.576074 O 10.907464 4.038826 5.499057 -0.576569 O 8.981843 11.795947 9.522066 -0.570370 O 4.377525 1.135077 10.740254 -0.575452 O 9.417262 4.836938 3.116646 -0.595026 O 8.701576 6.870002 3.529354 -0.550987 O 15.439047 11.163060 0.318337 -0.576117 O 10.488092 10.869437 12.144924 -0.576534 O 12.413716 4.965336 2.876199 -0.569981 O 11.669145 6.690020 4.094386 -0.574515 O 11.978297 11.667549 9.762514 -0.595459 O 7.345095 1.315059 10.175222 -0.550794 O 10.090145 8.053105 6.327530 -0.576116 O 10.488099 9.622396 7.792678 -0.576490 O 12.413720 1.865275 3.769669 -0.570382 O 6.320238 12.526145 2.551481 -0.575441 O 11.978301 8.824284 10.175089 -0.594990 O 12.693987 6.791220 9.762381 -0.550982 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 9.963928 0.624097 1.455578 1.018645 158.677216 0.36924067E+04 0.13871431E+06 23.070814 19.221107 0.179271 1.844329 0.999967 54.039164 158.245132 0.434526 0.375214 -1.166929 -0.004692 -0.041175 -0.031489 0.052048 -0.061924 0.049329 -0.035951 -0.002440 -0.027348 -0.061564 -0.038367 0.099931 27.345642 19.303091 2.990934 -2.922374 27.151178 3.944871 35.582658 4.754405 2 Mn 9.963915 6.206514 5.190290 1.017982 158.882334 0.36984439E+04 0.13900155E+06 23.092259 19.238424 0.176156 1.843233 0.999968 54.071143 158.386944 0.434264 0.375276 -1.166849 -0.004397 0.040973 0.031463 0.051847 0.061901 -0.049022 -0.036390 -0.001961 -0.028332 -0.061024 -0.039015 0.100039 27.371566 19.319028 -2.993276 2.927652 27.177228 3.950953 35.618442 4.751230 3 Mn 11.431635 13.037125 11.836157 1.018662 158.688318 0.36927068E+04 0.13872923E+06 23.072594 19.222473 0.178960 1.844243 0.999967 54.039191 158.250416 0.434488 0.375236 -1.166904 0.004609 0.041187 0.031408 0.052001 -0.061823 0.049181 -0.035909 -0.002673 -0.027254 -0.061463 -0.038267 0.099729 27.347895 19.304545 2.991253 -2.922808 27.153280 3.945217 35.585861 4.754755 4 Mn 11.431648 7.454708 8.101445 1.017617 158.911166 0.36992851E+04 0.13904156E+06 23.095233 19.240816 0.175986 1.843149 0.999968 54.075791 158.407130 0.434229 0.375284 -1.166839 0.004431 -0.040970 -0.031485 0.051860 0.061912 -0.049056 -0.036407 -0.001938 -0.028385 -0.061037 -0.039044 0.100081 27.375169 19.321286 -2.993782 2.927890 27.181107 3.951910 35.623114 4.750904 5 Mn 11.040334 3.415305 3.322934 1.133736 158.366777 0.29640421E+04 0.10604970E+06 24.142660 18.299205 -0.017663 1.806571 0.999870 51.717662 150.795224 0.404082 0.423654 -1.125101 -0.022764 0.000109 0.000170 0.022765 -0.000095 -0.000008 -0.010407 0.173530 0.095006 -0.103401 0.032471 0.070930 30.542454 20.419336 -0.000263 -0.000553 42.199908 -0.344455 29.008117 4.693279 6 Mn 10.355229 10.245916 9.968801 1.133459 158.379238 0.29643282E+04 0.10606307E+06 24.144505 18.300545 -0.017783 1.806510 0.999869 51.720681 150.808940 0.404050 0.423675 -1.125081 0.022756 -0.000095 -0.000157 0.022757 -0.000094 -0.000003 -0.010392 0.173517 0.094933 -0.103380 0.032444 0.070936 30.544880 20.420761 -0.000252 -0.000560 42.203919 -0.344282 29.009961 4.693333 7 H 7.651048 3.326720 11.252783 0.119352 1.142197 0.79243816E+01 0.77686245E+02 1.797509 1.636779 -1.298503 2.263214 0.994771 3.619103 10.156789 0.492812 1.267786 -0.709904 0.003321 -0.035679 -0.012003 0.037790 -0.002820 -0.008151 0.000565 -0.007648 -0.010145 -0.011071 0.003090 0.007981 1.882452 1.450255 0.092667 -0.085069 2.627964 0.318837 1.569137 -0.000124 8 H 8.880224 4.841700 10.003360 0.119679 1.036231 0.73470341E+01 0.70332881E+02 1.667164 1.566573 -0.889693 2.459399 0.999176 3.338469 9.112022 0.510786 1.252624 -0.715525 0.024081 -0.015940 -0.026297 0.039058 -0.005506 -0.010812 0.007892 -0.009609 -0.004721 -0.013764 -0.002728 0.016492 1.708896 1.713070 -0.089879 -0.487133 1.561416 0.205203 1.852201 -0.000076 9 H 17.961580 7.865812 12.063579 0.121272 1.150012 0.87310467E+01 0.86874052E+02 1.761187 1.690616 -1.071793 2.376059 0.997424 3.391714 9.299708 0.501449 1.227595 -0.722399 -0.007945 0.039087 0.006125 0.040354 -0.009990 -0.010254 0.004335 -0.018752 -0.019720 -0.017191 -0.002468 0.019659 1.773816 1.510871 0.049052 -0.058701 2.283878 0.122497 1.526700 -0.000100 10 H 11.486220 5.076317 0.123613 0.113667 1.049041 0.76542135E+01 0.75252950E+02 1.778298 1.672563 -1.259401 2.284275 0.994065 3.754900 10.958278 0.454556 1.370552 -0.688219 -0.019238 0.016203 0.029932 0.039097 -0.002980 -0.013194 0.005555 -0.019227 -0.002826 -0.018888 0.003171 0.015716 1.832876 1.926919 -0.098436 -0.476592 1.576730 0.192403 1.994977 -0.000287 11 H 9.094189 2.573260 5.957356 0.112488 1.108478 0.78610180E+01 0.77413637E+02 1.806261 1.664112 -1.243445 2.283893 0.995306 3.736240 10.735431 0.470814 1.321045 -0.698071 0.015427 0.031831 -0.009938 0.036742 0.003843 -0.000115 0.002637 -0.019111 0.010941 -0.012147 0.002559 0.009588 1.890205 1.827934 0.547709 -0.215202 2.166306 -0.280113 1.676376 -0.000184 12 H 12.940035 11.332335 5.118647 0.120878 1.004761 0.72033758E+01 0.68752563E+02 1.646076 1.561828 -0.850022 2.480240 0.999391 3.336851 9.152410 0.505349 1.269877 -0.711687 -0.008370 -0.029361 -0.024943 0.039425 0.010302 0.000195 0.006438 -0.021136 0.005933 -0.016048 -0.000289 0.016336 1.671095 1.410958 0.170939 0.005090 1.788463 0.409029 1.813862 -0.000078 13 H 12.999949 4.779559 8.684820 0.118645 1.138719 0.78922340E+01 0.77241651E+02 1.788774 1.629610 -1.269081 2.274940 0.995147 3.610725 10.103056 0.495971 1.261823 -0.711209 0.003545 0.036295 0.011938 0.038372 0.002702 0.008167 0.000555 -0.007377 -0.010141 -0.011011 0.003149 0.007862 1.872821 1.444124 -0.091768 0.084395 2.612306 0.316268 1.562034 -0.000119 14 H 14.229127 3.264579 9.934243 0.119485 1.033982 0.73249460E+01 0.70040283E+02 1.661827 1.561936 -0.876543 2.464709 0.999232 3.332929 9.079610 0.512873 1.248973 -0.716337 0.024249 0.015997 0.026770 0.039504 0.005518 0.010849 0.007710 -0.009404 -0.004569 -0.013718 -0.002644 0.016362 1.703258 1.707418 0.089403 0.484462 1.556597 0.204126 1.845760 -0.000079 15 H 17.961577 12.626021 7.874024 0.120218 1.147942 0.87070713E+01 0.86534685E+02 1.755149 1.685153 -1.052784 2.383220 0.997671 3.389410 9.273526 0.503907 1.223032 -0.723417 -0.007892 -0.039630 -0.006179 0.040878 0.009940 0.010259 0.004386 -0.018624 -0.019769 -0.017143 -0.002481 0.019624 1.767620 1.506209 -0.048778 0.058320 2.274766 0.121734 1.521886 -0.000095 16 H 11.486217 1.754294 6.522254 0.113307 1.050137 0.76629860E+01 0.75347403E+02 1.778120 1.672407 -1.265756 2.281717 0.993957 3.755681 10.954802 0.455112 1.368728 -0.688570 -0.019411 -0.016299 -0.030306 0.039508 0.002819 0.012997 0.005638 -0.019037 -0.002965 -0.018653 0.003078 0.015574 1.832676 1.926711 0.098439 0.476484 1.576589 0.192370 1.994729 -0.000285 17 H 9.094192 4.257351 0.688512 0.111520 1.110096 0.78723460E+01 0.77523126E+02 1.804950 1.662957 -1.228322 2.289708 0.995437 3.736566 10.722673 0.472160 1.317314 -0.698835 0.015689 -0.032267 0.010297 0.037327 -0.003867 0.000277 0.002654 -0.018888 0.011388 -0.012142 0.002682 0.009461 1.888788 1.826585 -0.547141 0.214979 2.164646 -0.279894 1.675132 -0.000192 18 H 7.591145 7.883830 1.527220 0.120652 1.003856 0.71953959E+01 0.68652980E+02 1.644740 1.560720 -0.844755 2.482610 0.999444 3.334834 9.143408 0.505679 1.269481 -0.711788 -0.008594 0.029296 0.024770 0.039316 -0.010235 -0.000184 0.006534 -0.021258 0.006436 -0.016132 -0.000225 0.016356 1.669667 1.410053 -0.170700 -0.005030 1.786790 0.408221 1.812157 -0.000079 19 H 13.744515 10.334502 2.038952 0.119356 1.142255 0.79248621E+01 0.77691580E+02 1.797504 1.636778 -1.298505 2.263193 0.994771 3.619176 10.156798 0.492839 1.267708 -0.709920 -0.003323 0.035675 0.012002 0.037786 -0.002822 -0.008151 0.000568 -0.007653 -0.010140 -0.011071 0.003087 0.007985 1.882445 1.450255 0.092668 -0.085070 2.627943 0.318828 1.569135 -0.000129 20 H 12.515339 8.819522 3.288375 0.119693 1.036264 0.73473282E+01 0.70336380E+02 1.667189 1.566596 -0.889703 2.459387 0.999176 3.338537 9.112243 0.510787 1.252610 -0.715527 -0.024080 0.015938 0.026296 0.039056 -0.005505 -0.010813 0.007891 -0.009611 -0.004716 -0.013765 -0.002727 0.016491 1.708923 1.713097 -0.089879 -0.487144 1.561441 0.205206 1.852231 -0.000083 21 H 3.433983 5.795410 1.228156 0.121299 1.150006 0.87309621E+01 0.86872616E+02 1.761136 1.690571 -1.071792 2.376056 0.997424 3.391702 9.299509 0.501475 1.227541 -0.722410 0.007944 -0.039085 -0.006127 0.040352 -0.009991 -0.010256 0.004334 -0.018752 -0.019722 -0.017194 -0.002467 0.019660 1.773763 1.510834 0.049050 -0.058698 2.283794 0.122490 1.526662 -0.000107 22 H 9.909343 8.584905 13.168122 0.113678 1.049035 0.76541544E+01 0.75252235E+02 1.778291 1.672556 -1.259434 2.284263 0.994065 3.754879 10.958212 0.454557 1.370551 -0.688219 0.019236 -0.016202 -0.029934 0.039098 -0.002981 -0.013194 0.005556 -0.019224 -0.002826 -0.018886 0.003169 0.015717 1.832869 1.926914 -0.098435 -0.476590 1.576723 0.192401 1.994970 -0.000286 23 H 12.301374 11.087962 7.334379 0.112492 1.108449 0.78607467E+01 0.77410043E+02 1.806205 1.664065 -1.243461 2.283885 0.995306 3.736155 10.735007 0.470831 1.321015 -0.698078 -0.015424 -0.031831 0.009943 0.036742 0.003840 -0.000115 0.002635 -0.019111 0.010928 -0.012144 0.002556 0.009587 1.890142 1.827873 0.547680 -0.215190 2.166231 -0.280098 1.676324 -0.000183 24 H 8.455528 2.328887 8.173088 0.120879 1.004703 0.72028849E+01 0.68746915E+02 1.646042 1.561799 -0.850023 2.480252 0.999391 3.336749 9.152157 0.505341 1.269916 -0.711679 0.008372 0.029360 0.024948 0.039427 0.010301 0.000198 0.006440 -0.021134 0.005922 -0.016044 -0.000294 0.016338 1.671059 1.410932 0.170932 0.005089 1.788421 0.409014 1.813824 -0.000071 25 H 8.395614 8.881663 4.606915 0.118657 1.138702 0.78920689E+01 0.77239410E+02 1.788731 1.629574 -1.269107 2.274930 0.995147 3.610669 10.102764 0.495986 1.261794 -0.711215 -0.003546 -0.036296 -0.011937 0.038372 0.002703 0.008165 0.000556 -0.007375 -0.010135 -0.011009 0.003147 0.007862 1.872775 1.444092 -0.091763 0.084391 2.612236 0.316259 1.561999 -0.000122 26 H 7.166436 10.396643 3.357492 0.119500 1.033959 0.73247429E+01 0.70037892E+02 1.661806 1.561917 -0.876468 2.464748 0.999233 3.332879 9.079460 0.512874 1.248977 -0.716336 -0.024247 -0.015998 -0.026774 0.039505 0.005517 0.010850 0.007708 -0.009407 -0.004560 -0.013719 -0.002642 0.016361 1.703237 1.707396 0.089403 0.484455 1.556577 0.204125 1.845737 -0.000084 27 H 3.433986 1.035201 5.417711 0.120235 1.147899 0.87066426E+01 0.86529199E+02 1.755090 1.685099 -1.052762 2.383237 0.997671 3.389323 9.273166 0.503921 1.223014 -0.723421 0.007891 0.039631 0.006185 0.040880 0.009940 0.010261 0.004384 -0.018625 -0.019770 -0.017146 -0.002478 0.019624 1.767561 1.506161 -0.048774 0.058315 2.274682 0.121729 1.521838 -0.000102 28 H 9.909346 11.906928 6.769481 0.113321 1.050069 0.76624074E+01 0.75340649E+02 1.778084 1.672376 -1.265784 2.281721 0.993957 3.755580 10.954600 0.455101 1.368781 -0.688560 0.019410 0.016301 0.030312 0.039514 0.002820 0.012998 0.005639 -0.019036 -0.002970 -0.018654 0.003077 0.015577 1.832638 1.926668 0.098437 0.476466 1.576560 0.192366 1.994685 -0.000284 29 H 12.301371 9.403871 12.603223 0.111524 1.110035 0.78718856E+01 0.77518422E+02 1.804987 1.662990 -1.228294 2.289738 0.995438 3.736550 10.723050 0.472116 1.317442 -0.698810 -0.015685 0.032270 -0.010301 0.037330 -0.003866 0.000277 0.002651 -0.018886 0.011392 -0.012142 0.002684 0.009458 1.888829 1.826625 -0.547158 0.214988 2.164693 -0.279904 1.675171 -0.000189 30 H 13.804418 5.777392 11.764515 0.120652 1.003852 0.71953236E+01 0.68651770E+02 1.644700 1.560682 -0.844786 2.482597 0.999444 3.334789 9.143098 0.505702 1.269434 -0.711798 0.008595 -0.029295 -0.024773 0.039316 -0.010234 -0.000185 0.006535 -0.021257 0.006435 -0.016130 -0.000226 0.016356 1.669625 1.410020 -0.170693 -0.005031 1.786746 0.408210 1.812111 -0.000077 31 C 11.424177 2.427050 0.053964 0.619797 24.941763 0.23897915E+03 0.48904284E+04 7.849600 5.474021 0.113857 2.103245 0.999619 21.780217 60.521914 0.636554 0.470202 -1.021246 -0.026482 -0.052970 0.042248 0.072746 -0.053003 0.075688 0.009204 0.105011 -0.065304 -0.093638 -0.025006 0.118644 9.670027 6.394835 2.495131 -3.060167 12.199090 -0.688588 10.416158 0.022085 32 C 6.794151 4.684735 12.482003 -0.034706 36.401133 0.42670212E+03 0.98916907E+04 9.425050 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0.23904598E+03 0.48922468E+04 7.851761 5.475061 0.109124 2.101836 0.999625 21.783851 60.539192 0.636431 0.470249 -1.021198 -0.027122 0.053184 -0.042347 0.073195 0.053781 -0.075782 0.009299 0.105010 -0.066187 -0.094263 -0.024837 0.119100 9.673132 6.396605 -2.496499 3.060935 12.204196 -0.689433 10.418595 0.022090 44 C 12.143059 3.421544 7.455600 -0.034539 36.421772 0.42696243E+03 0.99001081E+04 9.431362 6.806508 0.212709 2.077026 0.999387 26.858034 74.386518 0.649181 0.406902 -1.080371 0.028049 -0.032515 0.026209 0.050308 -0.007269 -0.002441 0.005817 -0.000322 0.025204 -0.011773 -0.000566 0.012339 11.467027 9.034472 -2.929013 5.080211 14.344990 -2.107453 11.021620 -0.001408 45 C 12.944322 3.870495 8.498071 -0.100744 34.618193 0.42529598E+03 0.99762278E+04 9.332577 6.970989 -0.069173 1.956141 0.999413 29.202915 84.753747 0.609400 0.428478 -1.053207 -0.001217 -0.028795 0.006423 0.029527 0.009841 -0.013827 0.015036 -0.006148 -0.022965 -0.027316 0.010850 0.016466 10.802816 9.159425 -2.689820 4.717072 12.926815 -0.737049 10.322207 0.002620 46 C 13.662145 2.958921 9.262080 -0.100139 33.022329 0.41605224E+03 0.96816400E+04 8.957525 6.826988 0.055656 1.993151 0.999684 28.898941 82.855847 0.626561 0.420089 -1.061082 -0.014168 0.000127 -0.019425 0.024044 0.009874 0.005205 0.017477 0.017779 0.014545 -0.023587 0.001332 0.022254 10.262720 8.677560 -2.976205 4.047198 13.339089 -1.324876 8.771511 0.001371 47 C 13.541262 1.601280 9.031734 -0.019377 36.559011 0.42320244E+03 0.97864168E+04 9.477953 6.776067 0.111989 2.043233 0.999293 26.788134 73.973289 0.651017 0.406854 -1.080936 -0.024253 0.028528 -0.023935 0.044440 0.006426 -0.011436 0.004576 0.008370 0.019895 -0.015660 0.000111 0.015549 11.695280 10.634660 -3.829482 5.868806 13.613898 -2.257871 10.837282 0.006451 48 C 12.712184 1.153588 8.019170 -0.099563 31.878857 0.41640984E+03 0.97131360E+04 8.807328 6.868815 -0.016799 1.973468 0.999538 29.036395 83.943417 0.618007 0.424887 -1.055775 -0.000271 0.023864 -0.002874 0.024038 0.017690 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-0.000506 65 C 12.729285 11.866293 7.058443 -0.104371 33.285478 0.43247577E+03 0.10198414E+05 9.128820 7.043771 -0.069262 1.955551 0.999473 29.407880 85.882790 0.603748 0.430209 -1.050988 0.012125 0.018615 -0.010111 0.024408 0.000799 0.005801 -0.011222 -0.006369 -0.059468 -0.024359 0.007703 0.016656 10.429883 7.924574 3.034618 -3.169299 9.299159 -0.076456 14.065915 0.002088 66 C 8.279016 1.650775 7.560073 -0.106321 33.340849 0.42393007E+03 0.99109614E+04 9.026015 6.892217 0.076504 1.999085 0.999665 29.042922 83.452475 0.623490 0.420199 -1.061052 0.000321 -0.015569 -0.018221 0.023969 -0.000896 0.009890 0.018576 -0.013243 -0.022948 -0.023198 0.000294 0.022904 10.410340 8.377769 3.447901 -3.985685 9.334558 -1.160505 13.518694 0.002464 67 C 9.971397 9.257661 6.699832 0.619989 24.948754 0.23904457E+03 0.48922018E+04 7.851676 5.475022 0.109197 2.101865 0.999625 21.783668 60.538220 0.636439 0.470245 -1.021202 0.027107 -0.053191 0.042343 0.073192 0.053768 -0.075781 0.009291 0.105017 -0.066194 -0.094250 -0.024849 0.119099 9.672995 6.396518 -2.496439 3.060878 12.204012 -0.689372 10.418455 0.022103 68 C 9.252504 10.239678 5.836135 -0.034514 36.420612 0.42694914E+03 0.98997108E+04 9.431138 6.806390 0.212731 2.077039 0.999387 26.857543 74.384523 0.649189 0.406901 -1.080373 -0.028058 0.032507 -0.026193 0.050300 -0.007267 -0.002454 0.005823 -0.000310 0.025204 -0.011771 -0.000579 0.012349 11.466694 9.034204 -2.928880 5.079997 14.344622 -2.107305 11.021256 -0.001411 69 C 8.451241 9.790727 4.793664 -0.100738 34.617518 0.42528823E+03 0.99759752E+04 9.332369 6.970869 -0.069118 1.956160 0.999413 29.202636 84.751927 0.609414 0.428471 -1.053214 0.001209 0.028792 -0.006419 0.029524 0.009840 -0.013831 0.015031 -0.006150 -0.022932 -0.027312 0.010853 0.016460 10.802536 9.159189 -2.689701 4.716921 12.926469 -0.736974 10.321952 0.002613 70 C 7.733418 10.702301 4.029655 -0.100121 33.021713 0.41604498E+03 0.96814058E+04 8.957326 6.826868 0.055757 1.993183 0.999684 28.898696 82.854220 0.626576 0.420082 -1.061089 0.014175 -0.000128 0.019425 0.024048 0.009876 0.005207 0.017480 0.017759 0.014595 -0.023585 0.001323 0.022261 10.262454 8.677338 -2.976069 4.047073 13.338718 -1.324784 8.771306 0.001358 71 C 7.854301 12.059942 4.260001 -0.019380 36.558778 0.42320305E+03 0.97864012E+04 9.477774 6.775980 0.112070 2.043253 0.999293 26.788232 73.972619 0.651036 0.406843 -1.080947 0.024247 -0.028530 0.023944 0.044443 0.006415 -0.011423 0.004576 0.008336 0.019918 -0.015643 0.000110 0.015533 11.694997 10.634397 -3.829309 5.868641 13.613535 -2.257737 10.837058 0.006439 72 C 8.683379 12.507634 5.272565 -0.099548 31.878436 0.41640531E+03 0.97129838E+04 8.807185 6.868733 -0.016808 1.973466 0.999538 29.036200 83.942084 0.618018 0.424882 -1.055781 0.000253 -0.023867 0.002896 0.024043 0.017695 -0.017914 0.005373 -0.011574 -0.036959 -0.030392 0.004358 0.026034 10.040540 9.358122 -2.455324 4.796551 10.727195 -1.329295 10.036302 0.001452 73 C 9.371248 11.600451 6.074589 -0.096279 33.968912 0.44711256E+03 0.10633677E+05 9.265557 7.171822 -0.132676 1.935819 0.999147 29.531312 86.664401 0.596989 0.431393 -1.050068 -0.024828 -0.002301 -0.015528 0.029374 0.013599 -0.004295 0.013188 0.015525 0.021872 -0.025034 0.009797 0.015237 10.652377 9.204434 -2.631038 4.200071 13.223939 -1.346723 9.528758 0.002473 74 C 1.674201 0.646966 3.457978 0.615671 23.732898 0.24657924E+03 0.50796759E+04 7.612232 5.569082 0.027328 2.070879 0.999512 21.943930 60.947596 0.630354 0.471674 -1.021639 -0.033920 0.044327 -0.041824 0.069748 0.037097 -0.081391 -0.003662 0.074067 0.057960 -0.077950 -0.032498 0.110448 9.167302 8.038196 -2.383932 3.979894 10.783153 -0.849558 8.680558 0.016370 75 C 12.521750 7.754339 10.549783 0.596260 24.770093 0.24970973E+03 0.51615113E+04 7.811251 5.584601 -0.033687 2.044793 0.999519 22.218850 61.857999 0.632681 0.468360 -1.023224 -0.014083 0.012158 -0.058341 0.061236 0.050716 -0.050801 -0.011748 0.076993 -0.222680 -0.090008 -0.024487 0.114495 9.473227 6.623183 -2.243001 3.332463 8.915561 -0.066484 12.880937 0.018892 76 C 12.977475 7.613444 11.966017 -0.016334 36.031606 0.42137679E+03 0.97369829E+04 9.390840 6.769343 0.130518 2.052179 0.999323 26.667765 73.695411 0.649978 0.407806 -1.079938 0.015853 -0.004095 0.042085 0.045158 0.002267 -0.006291 -0.001232 -0.000488 -0.015605 -0.008762 0.001378 0.007384 11.475259 8.441863 -3.383613 4.594358 9.623287 -0.807955 16.360627 -0.000514 77 C 12.729283 8.625540 12.879160 -0.102891 33.249398 0.43185616E+03 0.10180311E+05 9.123761 7.040370 -0.068614 1.956059 0.999448 29.385929 85.808330 0.603672 0.430411 -1.050849 0.011685 -0.017713 0.010315 0.023594 -0.001020 -0.005710 -0.010919 -0.006246 -0.058986 -0.024058 0.007733 0.016325 10.423573 7.920023 -3.032661 3.166854 9.293908 -0.076791 14.056789 0.002077 78 C 13.627903 6.455504 12.377529 -0.106471 33.377294 0.42451519E+03 0.99284149E+04 9.033795 6.898338 0.074234 1.997985 0.999662 29.060762 83.529269 0.623006 0.420365 -1.060909 0.000042 0.015547 0.017762 0.023605 0.000787 -0.009660 0.019237 -0.014278 -0.022993 -0.023472 -0.000341 0.023812 10.419343 8.386143 -3.451397 3.990633 9.341440 -1.163682 13.530445 0.002451 79 O 5.956516 2.498162 12.973398 -0.576107 46.111067 0.58490464E+03 0.14366388E+05 10.231028 7.470266 0.066253 2.073143 0.995239 27.960409 74.394963 0.696988 0.357782 -1.139469 0.018564 0.043137 -0.004877 0.047214 -0.000190 0.048164 0.011488 -0.005943 -0.084618 -0.061747 0.016812 0.044935 12.690668 6.680346 2.857357 -0.199776 20.387954 4.432979 11.003704 0.065522 80 O 10.907471 2.791785 1.146811 -0.576597 45.882511 0.65112354E+03 0.16406194E+05 10.193166 7.915562 -0.067991 2.023192 0.994348 28.377818 76.152137 0.673644 0.360854 -1.138510 0.022405 0.018836 -0.035088 0.045694 -0.046437 0.008403 0.012916 0.100580 0.023856 -0.075168 0.010516 0.064652 12.122956 7.815669 -0.501758 -3.811194 10.409480 1.658456 18.143720 0.064589 81 O 8.981847 8.695886 10.415536 -0.569977 33.757524 0.49522667E+03 0.11657737E+05 8.226468 6.829334 0.437489 2.196120 0.996895 27.328330 70.980513 0.736736 0.353170 -1.144177 -0.023935 -0.028321 -0.006877 0.037713 -0.023115 0.063462 0.015347 -0.052476 -0.038559 -0.086187 0.036885 0.049301 9.337230 6.435998 2.460296 -0.752014 15.061119 0.205966 6.514575 0.048038 82 O 9.726418 6.971202 9.197349 -0.574517 37.519768 0.55328004E+03 0.13412730E+05 8.895281 7.288661 0.140528 2.093328 0.996573 27.890639 73.916121 0.701701 0.360066 -1.136755 -0.027055 0.011724 0.025602 0.039050 -0.047117 0.013195 0.011322 0.074092 0.093122 -0.077802 0.030104 0.047698 10.181585 10.435344 -0.306032 -5.917785 7.191666 1.038246 12.917743 0.055267 83 O 9.417266 1.993673 3.529221 -0.595499 43.515688 0.59951995E+03 0.14849163E+05 9.901307 7.628664 -0.002218 2.037595 0.995302 28.693776 77.219848 0.679334 0.364019 -1.132061 -0.049042 -0.008810 0.030359 0.058347 -0.020107 0.017156 -0.040791 0.000796 -0.174323 -0.075009 0.011516 0.063492 11.853349 9.787980 5.130258 -3.136012 15.470923 -3.473714 10.301145 0.059473 84 O 14.050468 12.346163 3.116513 -0.550787 32.434823 0.46352280E+03 0.10718011E+05 7.981422 6.563232 0.543913 2.232365 0.997520 26.895506 68.931051 0.760094 0.348494 -1.149540 -0.003361 -0.003209 0.037032 0.037323 -0.026267 0.016990 0.058076 -0.005857 -0.058335 -0.074426 0.015095 0.059331 8.934755 6.066889 1.081324 -0.905098 10.124885 3.982492 10.612490 0.033870 85 O 11.305418 5.608117 6.964205 -0.576074 46.077326 0.58439963E+03 0.14350604E+05 10.225541 7.466340 0.067315 2.073765 0.995142 27.951057 74.356583 0.697283 0.357715 -1.139544 0.018630 -0.042233 0.005289 0.046462 -0.000036 -0.048043 0.010995 -0.005815 -0.084075 -0.061398 0.016581 0.044817 12.683650 6.676786 -2.855037 0.199135 20.377995 4.430756 10.996168 0.065473 86 O 10.907464 4.038826 5.499057 -0.576569 45.881146 0.65109810E+03 0.16405927E+05 10.194626 7.916604 -0.065930 2.024072 0.994375 28.374521 76.152242 0.673425 0.360963 -1.138387 0.022644 -0.018634 0.034968 0.045637 0.046190 -0.008050 0.012787 0.100538 0.023211 -0.074805 0.010258 0.064547 12.124869 7.817125 0.501760 3.811936 10.410918 1.657772 18.146564 0.064525 87 O 8.981843 11.795947 9.522066 -0.570370 33.786088 0.49574997E+03 0.11673393E+05 8.231893 6.833492 0.442379 2.197359 0.996900 27.339344 71.024354 0.736407 0.353227 -1.144105 -0.023771 0.028066 0.007233 0.037485 0.023049 -0.062903 0.015756 -0.052527 -0.038515 -0.085768 0.037174 0.048594 9.343679 6.440295 -2.462093 0.752751 15.071814 0.206485 6.518928 0.048014 88 O 4.377525 1.135077 10.740254 -0.575452 37.577367 0.55431614E+03 0.13444587E+05 8.905600 7.296352 0.136005 2.091616 0.996604 27.912452 74.000629 0.701182 0.360152 -1.136649 -0.027092 -0.011285 -0.025184 0.038673 0.047426 -0.013491 0.010941 0.074112 0.092227 -0.077850 0.029576 0.048274 10.194376 10.448654 0.306257 5.926761 7.199946 1.039619 12.934528 0.055265 89 O 9.417262 4.836938 3.116646 -0.595026 43.515473 0.59950685E+03 0.14849063E+05 9.902402 7.629489 -0.001316 2.037966 0.995325 28.690905 77.217892 0.679162 0.364106 -1.131970 -0.049389 0.009381 -0.030238 0.058665 0.019705 -0.017071 -0.040861 0.000066 -0.173722 -0.074862 0.011719 0.063142 11.854614 9.789077 -5.130746 3.136252 15.472560 -3.474110 10.302203 0.059448 90 O 8.701576 6.870002 3.529354 -0.550987 32.453634 0.46388430E+03 0.10728771E+05 7.984777 6.566520 0.541542 2.231602 0.997517 26.903343 68.965346 0.759755 0.348572 -1.149443 -0.003526 0.003465 -0.036263 0.036598 0.026567 -0.016576 0.057668 -0.006395 -0.060808 -0.074175 0.014772 0.059403 8.937829 6.070138 -1.081681 0.906418 10.126085 3.982015 10.617264 0.033920 91 O 15.439047 11.163060 0.318337 -0.576117 46.111304 0.58491109E+03 0.14366560E+05 10.230955 7.470227 0.066366 2.073168 0.995240 27.960790 74.395579 0.697002 0.357774 -1.139477 -0.018541 -0.043160 0.004818 0.047220 -0.000195 0.048173 0.011493 -0.005963 -0.084645 -0.061765 0.016828 0.044937 12.690557 6.680322 2.857373 -0.199783 20.387792 4.432828 11.003556 0.065525 92 O 10.488092 10.869437 12.144924 -0.576534 45.879420 0.65107087E+03 0.16404567E+05 10.192832 7.915330 -0.068053 2.023202 0.994347 28.376527 76.148451 0.673641 0.360862 -1.138501 -0.022392 -0.018802 0.035046 0.045641 -0.046447 0.008403 0.012921 0.100600 0.023882 -0.075187 0.010526 0.064661 12.122532 7.815465 -0.501738 -3.811064 10.409076 1.658303 18.143055 0.064599 93 O 12.413716 4.965336 2.876199 -0.569981 33.758527 0.49524510E+03 0.11658277E+05 8.226604 6.829439 0.437471 2.196104 0.996895 27.328903 70.982268 0.736734 0.353168 -1.144179 0.023944 0.028347 0.006868 0.037736 -0.023116 0.063459 0.015345 -0.052464 -0.038532 -0.086180 0.036877 0.049302 9.337393 6.436118 2.460382 -0.752039 15.061384 0.205942 6.514677 0.048024 94 O 11.669145 6.690020 4.094386 -0.574515 37.520577 0.55329421E+03 0.13413161E+05 8.895430 7.288766 0.140544 2.093327 0.996573 27.890890 73.917044 0.701694 0.360067 -1.136754 0.027061 -0.011711 -0.025588 0.039041 -0.047114 0.013208 0.011328 0.074091 0.093143 -0.077807 0.030104 0.047703 10.181782 10.435577 -0.305993 -5.917955 7.191755 1.038213 12.918013 0.055280 95 O 11.978297 11.667549 9.762514 -0.595459 43.515387 0.59951258E+03 0.14848973E+05 9.901394 7.628709 -0.002158 2.037631 0.995301 28.693191 77.218899 0.679318 0.364028 -1.132051 0.049023 0.008825 -0.030314 0.058310 -0.020097 0.017146 -0.040803 0.000796 -0.174356 -0.075024 0.011535 0.063489 11.853469 9.788068 5.130348 -3.135999 15.471181 -3.473707 10.301159 0.059487 96 O 7.345095 1.315059 10.175222 -0.550794 32.438926 0.46359192E+03 0.10720075E+05 7.982334 6.563916 0.543860 2.232347 0.997519 26.896242 68.935818 0.760016 0.348515 -1.149516 0.003338 0.003181 -0.036999 0.037285 -0.026265 0.016976 0.058097 -0.005874 -0.058340 -0.074435 0.015078 0.059357 8.935832 6.067585 1.081479 -0.905297 10.126069 3.983001 10.613842 0.033890 97 O 10.090145 8.053105 6.327530 -0.576116 46.078775 0.58442455E+03 0.14351372E+05 10.225734 7.466491 0.067313 2.073748 0.995143 27.951761 74.358906 0.697277 0.357714 -1.139545 -0.018618 0.042240 -0.005264 0.046460 -0.000050 -0.048045 0.010991 -0.005804 -0.084087 -0.061397 0.016572 0.044826 12.683881 6.676899 -2.855084 0.199136 20.378338 4.430856 10.996405 0.065478 98 O 10.488099 9.622396 7.792678 -0.576490 45.876324 0.65101845E+03 0.16403385E+05 10.193872 7.916081 -0.065926 2.024102 0.994375 28.372854 76.146035 0.673453 0.360959 -1.138392 -0.022644 0.018623 -0.034939 0.045610 0.046183 -0.008048 0.012791 0.100551 0.023208 -0.074806 0.010258 0.064548 12.123894 7.816565 0.501759 3.811566 10.410129 1.657774 18.144987 0.064521 99 O 12.413720 1.865275 3.769669 -0.570382 33.785437 0.49573935E+03 0.11673066E+05 8.231738 6.833382 0.442297 2.197331 0.996900 27.339359 71.023856 0.736420 0.353223 -1.144110 0.023794 -0.028070 -0.007200 0.037495 0.023059 -0.062908 0.015764 -0.052509 -0.038485 -0.085773 0.037170 0.048603 9.343478 6.440156 -2.461993 0.752720 15.071453 0.206534 6.518824 0.047998 100 O 6.320238 12.526145 2.551481 -0.575441 37.577940 0.55432639E+03 0.13444918E+05 8.905784 7.296497 0.135870 2.091579 0.996603 27.912469 74.001268 0.701163 0.360159 -1.136641 0.027123 0.011266 0.025169 0.038679 0.047418 -0.013499 0.010947 0.074112 0.092230 -0.077847 0.029574 0.048273 10.194587 10.448840 0.306260 5.926896 7.200095 1.039653 12.934826 0.055238 101 O 11.978301 8.824284 10.175089 -0.594990 43.512061 0.59945254E+03 0.14847372E+05 9.901893 7.629148 -0.001307 2.037991 0.995324 28.689630 77.213401 0.679177 0.364107 -1.131970 0.049382 -0.009366 0.030233 0.058654 0.019697 -0.017064 -0.040855 0.000067 -0.173731 -0.074859 0.011728 0.063131 11.853955 9.788518 -5.130389 3.136006 15.471719 -3.473853 10.301627 0.059451 102 O 12.693987 6.791220 9.762381 -0.550982 32.451626 0.46385034E+03 0.10727769E+05 7.984392 6.566229 0.541645 2.231646 0.997517 26.902646 68.962456 0.759782 0.348566 -1.149449 0.003523 -0.003452 0.036256 0.036590 0.026570 -0.016571 0.057671 -0.006396 -0.060773 -0.074173 0.014766 0.059408 8.937379 6.069834 -1.081609 0.906315 10.125615 3.981828 10.616688 0.033924 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.998639 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= 94863 The rms potential error without charges in kcal/mol is= 3.28435 The rms potential error with partial charges in kcal/mol is= 0.58056 The RRMSE value at monopole order= 0.17677 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57557 The RRMSE value at monopole order with cloud penetration is= 0.17525 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52015 The RRMSE value at dipole order= 0.15837 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51331 The RRMSE value at dipole order with cloud penetration= 0.15629 ****************************************************** 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.