112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.954000 0.000000 0.000000 }, { 0.000000 16.954000 0.000000 }, { 0.000000 0.000000 16.954000 }] Mn 15.139922 1.814078 10.291078 1.052349 Mn 10.291078 15.139922 1.814078 1.051847 Mn 1.814078 10.291078 15.139922 1.051792 Mn 6.662922 6.662922 6.662922 1.051673 Mn 1.814078 15.139922 6.662922 1.050794 Mn 6.662922 1.814078 15.139922 1.051652 Mn 15.139922 6.662922 1.814078 1.051346 Mn 10.291078 10.291078 10.291078 1.052017 Re 16.449788 6.865861 9.211786 0.128490 Re 8.981212 10.088139 0.734786 0.128532 Re 0.504212 15.342861 16.219214 0.128564 Re 7.972788 1.611139 7.742214 0.128544 Re 9.211786 16.449788 6.865861 0.128534 Re 0.734786 8.981212 10.088139 0.128559 Re 16.219214 0.504212 15.342861 0.128499 Re 7.742214 7.972788 1.611139 0.128532 Re 6.865861 9.211786 16.449788 0.128560 Re 10.088139 0.734786 8.981212 0.128497 Re 15.342861 16.219214 0.504212 0.128534 Re 1.611139 7.742214 7.972788 0.128528 Re 0.504212 10.088139 7.742214 0.128666 Re 7.972788 6.865861 16.219214 0.128540 Re 16.449788 1.611139 0.734786 0.128588 Re 8.981212 15.342861 9.211786 0.128473 Re 7.742214 0.504212 10.088139 0.128543 Re 16.219214 7.972788 6.865861 0.128582 Re 0.734786 16.449788 1.611139 0.128673 Re 9.211786 8.981212 15.342861 0.128477 Re 10.088139 7.742214 0.504212 0.128599 Re 6.865861 16.219214 7.972788 0.128674 Re 1.611139 0.734786 16.449788 0.128533 Re 15.342861 9.211786 8.981212 0.128469 C 15.818082 4.950568 10.019814 0.161721 C 9.612918 12.003432 1.542814 0.161614 C 1.135918 13.427568 15.411186 0.161581 C 7.341082 3.526432 6.934186 0.161590 C 10.019814 15.818082 4.950568 0.161627 C 1.542814 9.612918 12.003432 0.161580 C 15.411186 1.135918 13.427568 0.161719 C 6.934186 7.341082 3.526432 0.161589 C 4.950568 10.019814 15.818082 0.161571 C 12.003432 1.542814 9.612918 0.161720 C 13.427568 15.411186 1.135918 0.161625 C 3.526432 6.934186 7.341082 0.161593 C 1.135918 12.003432 6.934186 0.161343 C 7.341082 4.950568 15.411186 0.161587 C 15.818082 3.526432 1.542814 0.161512 C 9.612918 13.427568 10.019814 0.161701 C 6.934186 1.135918 12.003432 0.161586 C 15.411186 7.341082 4.950568 0.161510 C 1.542814 15.818082 3.526432 0.161344 C 10.019814 9.612918 13.427568 0.161697 C 12.003432 6.934186 1.135918 0.161501 C 4.950568 15.411186 7.341082 0.161339 C 3.526432 1.542814 15.818082 0.161598 C 13.427568 10.019814 9.612918 0.161700 S 15.680755 8.126052 11.113347 -0.166007 S 9.750245 8.827948 2.636347 -0.165972 S 1.273245 16.603052 14.317653 -0.166058 S 7.203755 0.350948 5.840653 -0.165950 S 11.113347 15.680755 8.126052 -0.165987 S 2.636347 9.750245 8.827948 -0.165951 S 14.317653 1.273245 16.603052 -0.166079 S 5.840653 7.203755 0.350948 -0.165940 S 8.126052 11.113347 15.680755 -0.165997 S 8.827948 2.636347 9.750245 -0.166003 S 16.603052 14.317653 1.273245 -0.166004 S 0.350948 5.840653 7.203755 -0.165977 S 1.273245 8.827948 5.840653 -0.165930 S 7.203755 8.126052 14.317653 -0.165956 S 15.680755 0.350948 2.636347 -0.166008 S 9.750245 16.603052 11.113347 -0.166010 S 5.840653 1.273245 8.827948 -0.165938 S 14.317653 7.203755 8.126052 -0.166027 S 2.636347 15.680755 0.350948 -0.166037 S 11.113347 9.750245 16.603052 -0.165935 S 8.827948 5.840653 1.273245 -0.165957 S 8.126052 14.317653 7.203755 -0.165969 S 0.350948 2.636347 15.680755 -0.166046 S 16.603052 11.113347 9.750245 -0.165960 S 1.702182 6.774818 10.179182 -0.161704 S 6.774818 10.179182 1.702182 -0.161615 S 15.251818 15.251818 15.251818 -0.161759 S 10.179182 1.702182 6.774818 -0.161696 S 15.251818 10.179182 6.774818 -0.161703 S 10.179182 6.774818 15.251818 -0.161753 S 1.702182 1.702182 1.702182 -0.161727 S 6.774818 15.251818 10.179182 -0.161686 N 15.512910 3.933328 10.409756 -0.420874 N 9.918090 13.020672 1.932756 -0.420805 N 1.441090 12.410328 15.021244 -0.420865 N 7.035910 4.543672 6.544244 -0.420830 N 10.409756 15.512910 3.933328 -0.420805 N 1.932756 9.918090 13.020672 -0.420838 N 15.021244 1.441090 12.410328 -0.420916 N 6.544244 7.035910 4.543672 -0.420811 N 3.933328 10.409756 15.512910 -0.420803 N 13.020672 1.932756 9.918090 -0.420870 N 12.410328 15.021244 1.441090 -0.420865 N 4.543672 6.544244 7.035910 -0.420836 N 1.441090 13.020672 6.544244 -0.420676 N 7.035910 3.933328 15.021244 -0.420768 N 15.512910 4.543672 1.932756 -0.420767 N 9.918090 12.410328 10.409756 -0.420840 N 6.544244 1.441090 13.020672 -0.420771 N 15.021244 7.035910 3.933328 -0.420732 N 1.932756 15.512910 4.543672 -0.420716 N 10.409756 9.918090 12.410328 -0.420830 N 13.020672 6.544244 1.441090 -0.420710 N 3.933328 15.021244 7.035910 -0.420669 N 4.543672 1.932756 15.512910 -0.420818 N 12.410328 10.409756 9.918090 -0.420849 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 15.139922 1.814078 10.291078 1.052349 158.487799 0.35243349E+04 0.13054155E+06 23.011653 18.903226 0.177261 1.865158 0.999703 52.053473 150.129792 0.434919 0.380212 -1.165976 0.084495 -0.084489 -0.084489 0.146343 -0.091583 -0.091584 0.091593 0.000019 -0.000024 -0.091600 -0.091573 0.183173 26.927635 26.927562 4.602315 4.602395 26.927545 -4.602421 26.927799 4.802147 2 Mn 10.291078 15.139922 1.814078 1.051847 158.568969 0.35266711E+04 0.13065192E+06 23.021516 18.911421 0.176454 1.864888 0.999703 52.059697 150.169685 0.434751 0.380290 -1.165897 -0.084447 0.084452 -0.084443 0.146267 -0.091557 0.091569 -0.091552 -0.000044 -0.000015 -0.091582 -0.091536 0.183118 26.939045 26.939217 4.604632 -4.604593 26.939076 4.604469 26.938843 4.802537 3 Mn 1.814078 10.291078 15.139922 1.051792 158.506284 0.35249287E+04 0.13057019E+06 23.014867 18.906122 0.176630 1.864976 0.999703 52.051858 150.133291 0.434837 0.380265 -1.165925 -0.084536 -0.084526 0.084545 0.146420 0.091728 -0.091708 -0.091716 0.000028 0.000069 -0.091743 -0.091691 0.183434 26.931114 26.930872 -4.602955 4.602866 26.931364 4.603039 26.931105 4.803320 4 Mn 6.662922 6.662922 6.662922 1.051673 158.634373 0.35284996E+04 0.13073796E+06 23.028854 18.917332 0.175967 1.864707 0.999703 52.066576 150.205175 0.434644 0.380330 -1.165853 0.084401 0.084403 0.084394 0.146184 0.091455 0.091450 0.091448 -0.000007 -0.000015 -0.091454 -0.091447 0.182902 26.947718 26.947806 -4.606325 -4.606283 26.947757 -4.606263 26.947590 4.803691 5 Mn 1.814078 15.139922 6.662922 1.050794 158.575413 0.35268897E+04 0.13066371E+06 23.024472 18.914018 0.175532 1.864639 0.999704 52.053151 150.159206 0.434646 0.380371 -1.165820 -0.084586 0.084583 0.084578 0.146501 -0.091929 -0.091928 0.091946 0.000014 -0.000059 -0.091955 -0.091913 0.183869 26.942378 26.942345 4.605142 4.605216 26.942243 -4.605226 26.942546 4.802619 6 Mn 6.662922 1.814078 15.139922 1.051652 158.592904 0.35273110E+04 0.13068250E+06 23.024796 18.913982 0.176139 1.864797 0.999703 52.060193 150.178622 0.434689 0.380324 -1.165862 0.084449 -0.084467 0.084465 0.146289 -0.091587 0.091610 -0.091592 -0.000048 0.000017 -0.091622 -0.091571 0.183193 26.943033 26.943290 4.605416 -4.605494 26.942833 4.605343 26.942976 4.803182 7 Mn 15.139922 6.662922 1.814078 1.051346 158.557757 0.35263456E+04 0.13063747E+06 23.021481 18.911399 0.176042 1.864789 0.999703 52.054483 150.155638 0.434720 0.380324 -1.165865 0.084544 0.084543 -0.084539 0.146431 0.091804 -0.091783 -0.091791 0.000019 0.000009 -0.091809 -0.091776 0.183585 26.939025 26.938759 -4.604593 4.604511 26.939158 4.604683 26.939159 4.802385 8 Mn 10.291078 10.291078 10.291078 1.052017 158.640068 0.35286258E+04 0.13074317E+06 23.028425 18.916824 0.176276 1.864779 0.999702 52.070642 150.214823 0.434681 0.380296 -1.165885 -0.084355 -0.084356 -0.084366 0.146114 0.091302 0.091308 0.091295 -0.000008 0.000036 -0.091313 -0.091289 0.182603 26.947360 26.947414 -4.606337 -4.606288 26.947455 -4.606240 26.947210 4.802200 9 Re 16.449788 6.865861 9.211786 0.128490 197.825787 0.47618378E+04 0.19224691E+06 29.211451 23.879634 1.311267 1.850311 0.999652 147.801784 461.192968 0.337839 0.449068 -1.106316 -0.031933 -0.095484 0.050233 0.112517 -0.055812 0.023438 0.073043 0.179100 0.146286 -0.158295 0.076111 0.082183 34.944107 31.036715 5.104545 -2.266867 42.457183 -4.680765 31.338422 0.012369 10 Re 8.981212 10.088139 0.734786 0.128532 197.826083 0.47618696E+04 0.19224817E+06 29.211268 23.879569 1.311252 1.850313 0.999652 147.800002 461.184663 0.337843 0.449062 -1.106321 0.031934 0.095521 0.050227 0.112547 -0.055807 -0.023427 -0.073041 0.179082 0.146263 -0.158280 0.076111 0.082169 34.943826 31.035509 5.104726 2.267084 42.457485 4.680761 31.338484 0.012260 11 Re 0.504212 15.342861 16.219214 0.128564 197.819515 0.47616629E+04 0.19223777E+06 29.210698 23.879094 1.311260 1.850322 0.999652 147.797780 461.175531 0.337845 0.449064 -1.106320 0.031931 -0.095520 -0.050257 0.112559 0.055802 0.023438 -0.073060 0.179105 0.146258 -0.158299 0.076116 0.082184 34.943106 31.035786 -5.104379 -2.266753 42.455954 4.680332 31.337576 0.012239 12 Re 7.972788 1.611139 7.742214 0.128544 197.822243 0.47617425E+04 0.19224181E+06 29.210940 23.879275 1.311246 1.850314 0.999652 147.799202 461.181100 0.337844 0.449063 -1.106320 -0.031920 0.095538 -0.050233 0.112560 0.055802 -0.023425 0.073047 0.179100 0.146261 -0.158288 0.076114 0.082174 34.943500 31.035595 -5.104781 2.267077 42.456943 -4.680792 31.337963 0.012290 13 Re 9.211786 16.449788 6.865861 0.128534 197.824086 0.47618195E+04 0.19224568E+06 29.211099 23.879463 1.311254 1.850314 0.999652 147.799878 461.184051 0.337843 0.449063 -1.106321 0.050255 -0.031938 -0.095513 0.112553 0.023438 0.073048 -0.055803 -0.016424 -0.341739 -0.158281 0.076103 0.082178 34.943572 31.337801 -2.266839 -4.680437 31.036180 5.104510 42.456734 0.012240 14 Re 0.734786 8.981212 10.088139 0.128559 197.821536 0.47617380E+04 0.19224151E+06 29.210827 23.879240 1.311244 1.850315 0.999652 147.798752 461.179040 0.337845 0.449062 -1.106321 0.050227 0.031921 0.095534 0.112554 -0.023423 -0.073047 -0.055803 -0.016421 -0.341772 -0.158286 0.076114 0.082172 34.943206 31.338088 2.266892 4.680632 31.035610 5.104606 42.455919 0.012285 15 Re 16.219214 0.504212 15.342861 0.128499 197.822773 0.47617312E+04 0.19224158E+06 29.211221 23.879402 1.311284 1.850318 0.999652 147.800692 461.188679 0.337839 0.449069 -1.106315 -0.050231 0.031924 -0.095487 0.112516 0.023432 -0.073049 0.055815 -0.016413 -0.341849 -0.158312 0.076123 0.082189 34.943910 31.338658 -2.266980 4.680637 31.036061 -5.104572 42.457012 0.012311 16 Re 7.742214 7.972788 1.611139 0.128532 197.824727 0.47618367E+04 0.19224649E+06 29.211113 23.879470 1.311238 1.850310 0.999652 147.799877 461.183716 0.337844 0.449062 -1.106322 -0.050235 -0.031939 0.095526 0.112556 -0.023432 0.073054 0.055799 -0.016415 -0.341741 -0.158282 0.076112 0.082170 34.943632 31.337753 2.267063 -4.680887 31.035773 -5.104747 42.457370 0.012288 17 Re 6.865861 9.211786 16.449788 0.128560 197.823689 0.47618254E+04 0.19224581E+06 29.210958 23.879412 1.311239 1.850314 0.999652 147.798714 461.178935 0.337845 0.449061 -1.106323 -0.095517 0.050240 -0.031945 0.112552 0.073038 -0.055809 0.023435 -0.162675 0.195480 -0.158280 0.076107 0.082173 34.943277 42.456118 -4.680521 5.104416 31.337985 -2.266933 31.035728 0.012267 18 Re 10.088139 0.734786 8.981212 0.128497 197.825406 0.47618271E+04 0.19224632E+06 29.211388 23.879586 1.311273 1.850314 0.999652 147.801519 461.191602 0.337840 0.449067 -1.106317 0.095487 0.050220 0.031930 0.112514 -0.073043 -0.055811 -0.023428 -0.162701 0.195504 -0.158295 0.076119 0.082176 34.944055 42.457108 4.680704 5.104673 31.338694 2.266886 31.036363 0.012339 19 Re 15.342861 16.219214 0.504212 0.128534 197.820355 0.47616834E+04 0.19223896E+06 29.210853 23.879194 1.311261 1.850317 0.999652 147.799229 461.181712 0.337843 0.449066 -1.106318 -0.095530 -0.050235 0.031916 0.112553 -0.073052 0.055804 0.023427 -0.162692 0.195556 -0.158301 0.076115 0.082185 34.943371 42.456578 4.680651 -5.104623 31.337843 -2.267023 31.035691 0.012221 20 Re 1.611139 7.742214 7.972788 0.128528 197.823171 0.47617741E+04 0.19224345E+06 29.211045 23.879367 1.311236 1.850309 0.999652 147.800035 461.184563 0.337843 0.449064 -1.106320 0.095525 -0.050253 -0.031929 0.112560 0.073054 0.055799 -0.023434 -0.162666 0.195511 -0.158286 0.076110 0.082176 34.943616 42.457555 -4.680788 -5.104788 31.337691 2.266941 31.035603 0.012300 21 Re 0.504212 10.088139 7.742214 0.128666 197.820257 0.47616938E+04 0.19223862E+06 29.210396 23.878916 1.311216 1.850330 0.999651 147.792708 461.153682 0.337853 0.449054 -1.106330 0.031953 0.095592 -0.050253 0.112624 -0.055803 0.023444 0.073043 0.179046 0.146221 -0.158264 0.076095 0.082169 34.942685 31.035371 5.104610 -2.266852 42.455752 -4.680635 31.336931 0.012211 22 Re 7.972788 6.865861 16.219214 0.128540 197.824364 0.47618050E+04 0.19224489E+06 29.211122 23.879417 1.311243 1.850315 0.999652 147.798881 461.180228 0.337844 0.449063 -1.106321 -0.031937 -0.095525 -0.050245 0.112559 -0.055813 -0.023438 -0.073046 0.179047 0.146245 -0.158273 0.076108 0.082165 34.943695 31.035811 5.104880 2.266890 42.457126 4.680740 31.338150 0.012328 23 Re 16.449788 1.611139 0.734786 0.128588 197.820627 0.47616720E+04 0.19223802E+06 29.210725 23.879056 1.311247 1.850326 0.999651 147.795814 461.167640 0.337847 0.449062 -1.106323 -0.031953 0.095557 0.050228 0.112584 0.055813 0.023441 -0.073046 0.179076 0.146290 -0.158289 0.076114 0.082175 34.943242 31.035792 -5.104607 -2.266906 42.456181 4.680755 31.337752 0.012255 24 Re 8.981212 15.342861 9.211786 0.128473 197.825940 0.47618432E+04 0.19224719E+06 29.211460 23.879638 1.311262 1.850308 0.999652 147.802200 461.194432 0.337839 0.449068 -1.106316 0.031948 -0.095491 0.050229 0.112527 0.055819 -0.023440 0.073051 0.179075 0.146290 -0.158295 0.076120 0.082175 34.944219 31.036086 -5.104864 2.267018 42.458161 -4.680771 31.338410 0.012318 25 Re 7.742214 0.504212 10.088139 0.128543 197.825794 0.47618383E+04 0.19224649E+06 29.211220 23.879468 1.311261 1.850321 0.999651 147.798631 461.179108 0.337844 0.449062 -1.106322 -0.050217 0.031939 0.095538 0.112558 0.023439 0.073031 -0.055813 -0.016396 -0.341759 -0.158279 0.076104 0.082175 34.943862 31.338115 -2.267026 -4.680887 31.036256 5.104750 42.457215 0.012291 26 Re 16.219214 7.972788 6.865861 0.128582 197.823848 0.47617697E+04 0.19224293E+06 29.211005 23.879282 1.311233 1.850321 0.999651 147.796767 461.171580 0.337846 0.449061 -1.106323 -0.050256 -0.031960 -0.095541 0.112584 -0.023440 -0.073050 -0.055810 -0.016399 -0.341676 -0.158270 0.076108 0.082162 34.943578 31.338088 2.266837 4.680672 31.035640 5.104716 42.457005 0.012323 27 Re 0.734786 16.449788 1.611139 0.128673 197.817092 0.47615781E+04 0.19223285E+06 29.210166 23.878671 1.311229 1.850336 0.999651 147.791683 461.149704 0.337854 0.449056 -1.106329 0.050260 -0.031959 0.095591 0.112628 0.023445 -0.073056 0.055811 -0.016411 -0.341706 -0.158283 0.076109 0.082174 34.942499 31.337175 -2.266879 4.680489 31.034751 -5.104554 42.455571 0.012177 28 Re 9.211786 8.981212 15.342861 0.128477 197.824489 0.47618140E+04 0.19224572E+06 29.211308 23.879561 1.311253 1.850305 0.999652 147.802182 461.194074 0.337839 0.449067 -1.106316 0.050219 0.031930 -0.095500 0.112524 -0.023435 0.073044 0.055816 -0.016392 -0.341765 -0.158290 0.076118 0.082172 34.943941 31.337834 2.266833 -4.680837 31.036468 -5.104860 42.457523 0.012292 29 Re 10.088139 7.742214 0.504212 0.128599 197.822578 0.47617553E+04 0.19224209E+06 29.210815 23.879204 1.311233 1.850323 0.999651 147.795924 461.167804 0.337848 0.449060 -1.106325 0.095553 -0.050244 0.031940 0.112583 0.073035 -0.055802 0.023437 -0.162656 0.195460 -0.158265 0.076099 0.082166 34.943230 42.456000 -4.680653 5.104633 31.337684 -2.266784 31.036006 0.012299 30 Re 6.865861 16.219214 7.972788 0.128674 197.819599 0.47616665E+04 0.19223724E+06 29.210342 23.878851 1.311218 1.850332 0.999651 147.792365 461.152247 0.337853 0.449055 -1.106330 -0.095586 -0.050264 -0.031957 0.112625 -0.073053 -0.055798 -0.023439 -0.162621 0.195449 -0.158261 0.076101 0.082160 34.942661 42.455615 4.680521 5.104652 31.337275 2.266836 31.035094 0.012209 31 Re 1.611139 0.734786 16.449788 0.128533 197.823647 0.47617548E+04 0.19224241E+06 29.211120 23.879331 1.311269 1.850323 0.999652 147.798386 461.178601 0.337843 0.449064 -1.106320 0.095525 0.050239 -0.031956 0.112562 -0.073056 0.055822 0.023447 -0.162667 0.195469 -0.158295 0.076116 0.082179 34.943817 42.457521 4.680643 -5.104665 31.338001 -2.266915 31.035929 0.012288 32 Re 15.342861 9.211786 8.981212 0.128469 197.825736 0.47618330E+04 0.19224666E+06 29.211426 23.879600 1.311267 1.850309 0.999652 147.802294 461.194490 0.337839 0.449067 -1.106316 -0.095506 0.050208 0.031938 0.112527 0.073039 0.055823 -0.023438 -0.162700 0.195468 -0.158295 0.076118 0.082177 34.944163 42.457855 -4.680972 -5.104852 31.338478 2.267084 31.036157 0.012301 33 C 15.818082 4.950568 10.019814 0.161721 40.304424 0.45905195E+03 0.10889021E+05 10.428326 7.435307 0.239608 2.052318 0.999479 27.697306 78.769324 0.571757 0.451614 -1.047719 -0.028566 -0.020348 0.037473 0.051326 -0.055797 0.015263 0.065490 0.227323 0.219598 -0.181006 0.090016 0.090990 12.903063 8.148832 5.269609 -1.990483 21.851959 -6.018858 8.708397 0.024730 34 C 9.612918 12.003432 1.542814 0.161614 40.306007 0.45907355E+03 0.10889616E+05 10.428424 7.435364 0.239713 2.052334 0.999479 27.698050 78.770681 0.571771 0.451599 -1.047732 0.028562 0.020322 0.037450 0.051296 -0.055794 -0.015249 -0.065493 0.227303 0.219545 -0.180990 0.090016 0.090974 12.903203 8.148886 5.269701 1.990502 21.852288 6.018911 8.708434 0.024672 35 C 1.135918 13.427568 15.411186 0.161581 40.306146 0.45907774E+03 0.10889743E+05 10.428460 7.435414 0.239675 2.052320 0.999479 27.698161 78.771168 0.571767 0.451601 -1.047731 0.028564 -0.020322 -0.037450 0.051297 0.055794 0.015257 -0.065504 0.227295 0.219553 -0.180994 0.090011 0.090983 12.903211 8.148894 -5.269663 -1.990487 21.852287 6.018910 8.708454 0.024709 36 C 7.341082 3.526432 6.934186 0.161590 40.306152 0.45907384E+03 0.10889610E+05 10.428395 7.435326 0.239729 2.052333 0.999479 27.698119 78.770479 0.571778 0.451595 -1.047736 -0.028561 0.020321 -0.037448 0.051293 0.055791 -0.015249 0.065496 0.227304 0.219540 -0.180990 0.090016 0.090974 12.903187 8.148876 -5.269737 1.990521 21.852285 -6.018917 8.708400 0.024720 37 C 10.019814 15.818082 4.950568 0.161627 40.305163 0.45906418E+03 0.10889317E+05 10.428210 7.435243 0.239741 2.052344 0.999479 27.697764 78.769097 0.571782 0.451594 -1.047737 0.037454 -0.028558 -0.020324 0.051297 0.015258 0.065494 -0.055792 -0.003863 -0.450724 -0.180989 0.090006 0.090983 12.902905 8.708234 -1.990442 -6.018735 8.148718 5.269551 21.851762 0.024655 38 C 1.542814 9.612918 12.003432 0.161580 40.306380 0.45908174E+03 0.10889849E+05 10.428431 7.435399 0.239705 2.052324 0.999479 27.698365 78.771484 0.571774 0.451596 -1.047735 0.037439 0.028564 0.020317 0.051287 -0.015247 -0.065498 -0.055792 -0.003889 -0.450728 -0.180991 0.090020 0.090971 12.903160 8.708457 1.990511 6.018892 8.148913 5.269687 21.852109 0.024735 39 C 15.411186 1.135918 13.427568 0.161719 40.304380 0.45905006E+03 0.10888982E+05 10.428397 7.435344 0.239558 2.052306 0.999479 27.697205 78.769471 0.571749 0.451620 -1.047714 -0.037475 0.028576 -0.020354 0.051335 0.015258 -0.065496 0.055797 -0.003871 -0.450800 -0.181014 0.090023 0.090991 12.903173 8.708460 -1.990507 6.018920 8.148896 -5.269677 21.852162 0.024708 40 C 6.934186 7.341082 3.526432 0.161589 40.305909 0.45907124E+03 0.10889521E+05 10.428308 7.435274 0.239758 2.052342 0.999479 27.698058 78.769915 0.571784 0.451591 -1.047740 -0.037445 -0.028560 0.020321 0.051291 -0.015254 0.065496 0.055795 -0.003869 -0.450713 -0.180988 0.090010 0.090978 12.903072 8.708327 1.990485 -6.018855 8.148785 -5.269647 21.852103 0.024728 41 C 4.950568 10.019814 15.818082 0.161571 40.305813 0.45907546E+03 0.10889645E+05 10.428277 7.435310 0.239775 2.052348 0.999479 27.698168 78.770306 0.571783 0.451591 -1.047739 -0.020311 0.037453 -0.028550 0.051287 0.065496 -0.055800 0.015255 -0.223421 0.231148 -0.180988 0.090008 0.090980 12.902949 21.851776 -6.018775 5.269528 8.708320 -1.990445 8.148752 0.024745 42 C 12.003432 1.542814 9.612918 0.161720 40.304413 0.45905180E+03 0.10889016E+05 10.428321 7.435303 0.239623 2.052323 0.999479 27.697311 78.769317 0.571758 0.451613 -1.047720 0.020345 0.037469 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0.239956 2.052376 0.999479 27.700105 78.776316 0.571779 0.451580 -1.047749 0.028523 0.020246 -0.037397 0.051205 -0.055786 0.015256 0.065502 0.227229 0.219485 -0.180952 0.089989 0.090964 12.903866 8.149258 5.270026 -1.990631 21.853500 -6.019290 8.708841 0.024764 46 C 7.341082 4.950568 15.411186 0.161587 40.306442 0.45907858E+03 0.10889763E+05 10.428494 7.435397 0.239777 2.052354 0.999479 27.698198 78.771136 0.571771 0.451599 -1.047733 -0.028550 -0.020310 -0.037436 0.051274 -0.055788 -0.015258 -0.065498 0.227289 0.219523 -0.180982 0.090010 0.090972 12.903314 8.148971 5.269811 1.990541 21.852497 6.018965 8.708473 0.024779 47 C 15.818082 3.526432 1.542814 0.161512 40.308388 0.45910516E+03 0.10890560E+05 10.428846 7.435632 0.239767 2.052340 0.999479 27.698997 78.774217 0.571759 0.451601 -1.047731 -0.028543 0.020289 0.037424 0.051253 0.055794 0.015261 -0.065499 0.227265 0.219522 -0.180974 0.090002 0.090973 12.903757 8.149191 -5.269961 -1.990623 21.853267 6.019273 8.708814 0.024765 48 C 9.612918 13.427568 10.019814 0.161701 40.304253 0.45904571E+03 0.10888813E+05 10.428243 7.435210 0.239659 2.052334 0.999479 27.697113 78.768030 0.571768 0.451608 -1.047725 0.028569 -0.020350 0.037465 0.051322 0.055797 -0.015263 0.065494 0.227317 0.219573 -0.181002 0.090018 0.090985 12.903021 8.148761 -5.269651 1.990470 21.852048 -6.018797 8.708254 0.024667 49 C 6.934186 1.135918 12.003432 0.161586 40.306676 0.45908104E+03 0.10889846E+05 10.428576 7.435446 0.239768 2.052352 0.999479 27.698241 78.771604 0.571765 0.451602 -1.047730 -0.037446 0.028545 0.020309 0.051278 0.015263 0.065488 -0.055791 -0.003861 -0.450710 -0.180982 0.090002 0.090980 12.903422 8.708588 -1.990565 -6.019080 8.149001 5.269816 21.852677 0.024764 50 C 15.411186 7.341082 4.950568 0.161510 40.308781 0.45911020E+03 0.10890708E+05 10.428902 7.435664 0.239803 2.052350 0.999479 27.699148 78.774714 0.571759 0.451600 -1.047731 -0.037418 -0.028544 -0.020281 0.051246 -0.015261 -0.065505 -0.055790 -0.003883 -0.450621 -0.180966 0.090001 0.090965 12.903840 8.708792 1.990608 6.019241 8.149240 5.270018 21.853488 0.024779 51 C 1.542814 15.818082 3.526432 0.161344 40.310491 0.45913540E+03 0.10891412E+05 10.429029 7.435761 0.239912 2.052366 0.999479 27.700009 78.776533 0.571770 0.451587 -1.047743 0.037400 -0.028530 0.020253 0.051214 0.015257 -0.065509 0.055789 -0.003881 -0.450586 -0.180957 0.089994 0.090962 12.903993 8.708907 -1.990644 6.019359 8.149311 -5.270080 21.853761 0.024747 52 C 10.019814 9.612918 13.427568 0.161697 40.304126 0.45904539E+03 0.10888789E+05 10.428155 7.435163 0.239668 2.052333 0.999479 27.697159 78.767749 0.571775 0.451603 -1.047729 0.037466 0.028564 -0.020350 0.051320 -0.015260 0.065489 0.055793 -0.003870 -0.450782 -0.181004 0.090018 0.090986 12.902882 8.708190 1.990461 -6.018732 8.148707 -5.269597 21.851749 0.024677 53 C 12.003432 6.934186 1.135918 0.161501 40.308109 0.45910347E+03 0.10890486E+05 10.428705 7.435557 0.239855 2.052366 0.999479 27.698980 78.773497 0.571770 0.451594 -1.047737 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10.428294 7.435243 0.239623 2.052321 0.999479 27.697208 78.768488 0.571765 0.451609 -1.047724 -0.020353 0.037468 0.028563 0.051322 0.065487 0.055797 -0.015260 -0.223455 0.231194 -0.181004 0.090019 0.090985 12.903077 21.852083 -6.018885 -5.269674 8.708349 1.990507 8.148800 0.024663 57 S 15.680755 8.126052 11.113347 -0.166007 136.660438 0.41161925E+04 0.16133329E+06 18.601628 17.817485 0.834023 1.908350 0.999617 76.488569 240.464391 0.540318 0.289220 -1.226554 -0.049307 -0.015350 0.061639 0.080412 -0.008395 0.051653 0.011197 -0.031573 -0.350021 -0.132795 0.056555 0.076240 19.308104 18.152331 0.585212 -3.896662 16.153763 -0.568797 23.618218 0.004321 58 S 9.750245 8.827948 2.636347 -0.165972 136.656495 0.41160297E+04 0.16132528E+06 18.601340 17.817195 0.834106 1.908385 0.999617 76.486735 240.457265 0.540320 0.289222 -1.226552 0.049373 0.015340 0.061642 0.080454 -0.008372 -0.051598 -0.011196 -0.031485 -0.350220 -0.132818 0.056595 0.076223 19.307826 18.151829 0.585317 3.896551 16.153539 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8.402344 -5.379573 1.612175 22.093417 -5.378580 8.548240 0.021952 105 N 6.544244 1.441090 13.020672 -0.420771 46.071487 0.55218448E+03 0.13501086E+05 10.535210 7.553185 0.351623 2.094382 0.999335 30.386241 83.299628 0.646568 0.387443 -1.106071 -0.051973 0.031814 -0.055681 0.082545 0.017601 0.052199 -0.037464 -0.012603 -0.333536 -0.135171 0.060882 0.074289 13.013881 8.547839 -1.612069 -5.378256 8.401866 5.379133 22.091938 0.021989 106 N 15.021244 7.035910 3.933328 -0.420732 46.069602 0.55215872E+03 0.13500289E+05 10.534919 7.553002 0.351563 2.094368 0.999335 30.385621 83.297200 0.646577 0.387442 -1.106072 -0.051920 -0.031818 0.055655 0.082496 -0.017589 -0.052208 -0.037460 -0.012611 -0.333429 -0.135144 0.060883 0.074261 13.013495 8.547544 1.611978 5.377978 8.401649 5.378958 22.091293 0.021918 107 N 1.932756 15.512910 4.543672 -0.420716 46.063483 0.55207597E+03 0.13497720E+05 10.533861 7.552341 0.351496 2.094364 0.999335 30.383812 83.289762 0.646620 0.387432 -1.106082 0.051898 -0.031808 -0.055631 0.082462 0.017580 -0.052204 0.037456 -0.012618 -0.333332 -0.135113 0.060875 0.074238 13.012059 8.546734 -1.611765 5.377302 8.400785 -5.378183 22.088657 0.021909 108 N 10.409756 9.918090 12.410328 -0.420830 46.074674 0.55222919E+03 0.13502445E+05 10.535585 7.553421 0.351635 2.094362 0.999335 30.387699 83.304289 0.646567 0.387435 -1.106077 0.051988 0.031830 0.055704 0.082577 -0.017598 0.052211 0.037478 -0.012601 -0.333669 -0.135218 0.060910 0.074308 13.014381 8.548096 1.612146 -5.378464 8.402190 -5.379429 22.092858 0.021952 109 N 13.020672 6.544244 1.441090 -0.420710 46.067373 0.55212977E+03 0.13499381E+05 10.534513 7.552756 0.351595 2.094384 0.999335 30.385011 83.294447 0.646595 0.387437 -1.106078 -0.055655 -0.051939 0.031814 0.082506 0.052206 -0.037460 0.017591 -0.160421 0.185617 -0.135146 0.060884 0.074262 13.012932 22.090208 -5.377745 5.378670 8.547254 -1.611914 8.401333 0.021920 110 N 3.933328 15.021244 7.035910 -0.420669 46.061713 0.55205156E+03 0.13496968E+05 10.533587 7.552170 0.351491 2.094371 0.999335 30.383179 83.287417 0.646628 0.387432 -1.106083 0.055622 -0.051891 -0.031818 0.082455 -0.052205 -0.037456 -0.017574 -0.160363 0.185591 -0.135115 0.060882 0.074233 13.011690 22.087966 5.377095 5.378028 8.546506 1.611711 8.400597 0.021889 111 N 4.543672 1.932756 15.512910 -0.420818 46.073519 0.55221217E+03 0.13501940E+05 10.535522 7.553376 0.351630 2.094374 0.999335 30.386973 83.302318 0.646559 0.387443 -1.106070 -0.055686 0.051947 -0.031820 0.082535 -0.052206 0.037461 0.017600 -0.160462 0.185666 -0.135171 0.060884 0.074286 13.014317 22.092793 5.378418 -5.379367 8.548039 -1.612115 8.402118 0.022001 112 N 12.410328 10.409756 9.918090 -0.420849 46.076208 0.55224943E+03 0.13503082E+05 10.535873 7.553599 0.351642 2.094361 0.999335 30.388088 83.306151 0.646554 0.387439 -1.106072 0.055706 0.051990 0.031824 0.082576 0.052208 0.037476 -0.017603 -0.160522 0.185746 -0.135214 0.060901 0.074313 13.014769 22.093555 -5.378686 -5.379607 8.548352 1.612211 8.402400 0.021947 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.990575 The total net atomic charge of the unit cell is 0.000003 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= 427153 The rms potential error without charges in kcal/mol is= 14.49528 The rms potential error with partial charges in kcal/mol is= 0.97533 The RRMSE value at monopole order= 0.06729 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.97045 The RRMSE value at monopole order with cloud penetration is= 0.06695 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50765 The RRMSE value at dipole order= 0.03502 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49171 The RRMSE value at dipole order with cloud penetration= 0.03392 ****************************************************** 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.