108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.165000 0.000000 0.000000 }, { 0.000000 11.624000 0.000000 }, { 0.000000 -0.360596 14.733588 }] Mn 9.295994 8.334460 12.792880 0.979987 Mn 1.008876 8.605757 10.071733 0.975148 Mn 4.213494 8.560646 9.307502 0.672732 Mn 6.091376 8.289349 12.028649 0.979259 Mn 0.869006 2.928944 1.940708 0.764015 Mn 9.156124 2.657647 4.661855 0.981046 Mn 5.951506 2.702758 5.426086 0.733991 Mn 4.073624 2.974055 2.704939 0.978827 Mn 0.000000 0.000000 0.000000 1.000948 Mn 5.082500 5.631702 7.366794 0.807434 Mn 0.000000 5.812000 0.000000 1.012075 Mn 5.082500 -0.180298 7.366794 1.022323 H 0.227696 0.013677 10.792353 0.033960 H 6.276887 10.622675 14.173712 0.032844 H 7.602404 7.171401 9.333728 0.030209 H 7.138879 5.543000 14.648133 0.035289 H 1.814452 5.767345 11.228467 0.027460 H 1.628433 9.277518 1.028404 0.032374 H 5.310196 5.257429 11.308029 0.044963 H 1.194387 6.272431 7.926670 0.040839 H 2.519904 9.723705 12.766654 0.032670 H 2.056379 11.352106 7.452249 0.040550 H 6.896953 11.127761 10.871915 0.030984 H 6.710933 7.978184 6.338390 0.038948 H 9.937304 11.249727 3.941235 0.038401 H 3.888113 0.640729 0.559876 0.036999 H 2.562597 4.092003 5.399860 0.033795 H 3.026121 5.720404 0.085455 0.039291 H 8.350547 5.496059 3.505121 0.030840 H 8.536567 1.985886 13.705184 0.036559 H 4.854804 6.005975 3.425559 0.044693 H 8.970612 4.990973 6.806918 0.042905 H 7.645097 1.539699 1.966934 0.035226 H 8.108620 -0.088702 7.281339 0.041867 H 3.268047 0.135643 3.861673 0.034911 H 3.454067 3.285220 8.395198 0.041351 C 0.056924 11.143887 11.585610 0.525936 C 7.196515 10.419356 14.046119 0.523210 C 8.301552 7.539650 9.860896 0.532086 C 7.294607 6.259642 14.044056 0.530052 C 1.221223 6.059590 11.911664 0.525252 C 1.067630 8.793881 0.433167 0.536592 C 5.139424 5.751219 10.514772 0.496591 C 2.114015 6.475750 8.054263 0.497866 C 3.219052 9.355456 12.239486 0.519796 C 2.212107 10.635464 8.056326 0.514790 C 6.303723 10.835516 10.188718 0.513320 C 6.150130 8.461821 6.933627 0.515495 C 10.108076 0.119517 3.147978 0.513201 C 2.968485 0.844048 0.687469 0.513378 C 1.863448 3.723754 4.872692 0.524146 C 2.870393 5.003762 0.689532 0.522235 C 8.943777 5.203814 2.821924 0.515621 C 9.097370 2.469523 14.300421 0.529229 C 5.025576 5.512185 4.218816 0.503427 C 8.050985 4.787654 6.679325 0.499959 C 6.945948 1.907948 2.494102 0.521833 C 7.952893 0.627940 6.677262 0.519649 C 3.861277 0.427888 4.544870 0.512021 C 4.014870 2.801583 7.799961 0.521250 O -0.017992 9.876467 11.478644 -0.554367 O 7.481440 9.521144 13.178016 -0.550131 O 8.043869 7.761715 11.089088 -0.553346 O 8.505360 6.640609 13.890090 -0.543109 O 0.756683 7.242008 11.806171 -0.551853 O 0.287263 9.112728 14.410775 -0.552287 O 10.090999 0.159653 12.631252 -0.506567 O 8.013883 11.406315 -0.001326 -0.500736 O 6.301487 6.745956 13.470772 -0.506714 O 0.972892 5.255416 12.819842 -0.503619 O 1.150373 7.566510 0.451879 -0.505398 O 9.384836 7.760536 9.284960 -0.510878 O 5.064508 7.018639 10.621738 -0.494610 O 2.398940 7.373962 8.922366 -0.505428 O 2.961369 9.133391 11.011294 -0.494269 O 3.422860 10.254497 8.210292 -0.487438 O 5.839183 9.653098 10.294211 -0.508797 O 5.369763 7.782378 7.689607 -0.450338 O 5.008499 5.111453 9.469130 -0.464033 O 2.931383 5.849387 7.368120 -0.460055 O 1.218987 10.149150 8.629610 -0.502696 O 6.055392 0.015690 9.280540 -0.504639 O 6.232873 9.689192 6.914915 -0.498261 O 4.302336 9.134570 12.815422 -0.507737 O 0.017992 1.386937 3.254944 -0.513696 O 2.683560 1.742260 1.555572 -0.514664 O 2.121131 3.501689 3.644500 -0.515701 O 1.659640 4.622795 0.843498 -0.500860 O 9.408317 4.021396 2.927417 -0.518175 O 9.877737 2.150676 0.322813 -0.514561 O 0.074001 11.103751 2.102336 -0.505384 O 2.151117 0.217685 0.001326 -0.497861 O 3.863513 4.517448 1.262816 -0.504817 O 9.192108 6.007988 1.913746 -0.499035 O 9.014627 3.696894 14.281709 -0.500920 O 0.780164 3.502868 5.448628 -0.509070 O 5.100492 4.244765 4.111850 -0.507029 O 7.766060 3.889442 5.811222 -0.505103 O 7.203631 2.130013 3.722294 -0.498519 O 6.742140 1.008907 6.523296 -0.500150 O 4.325817 1.610306 4.439377 -0.507090 O 4.795237 3.481026 7.043981 -0.463704 O 5.156501 6.151951 5.264458 -0.461903 O 7.233617 5.414017 7.365468 -0.456277 O 8.946013 1.114254 6.103978 -0.503415 O 4.109608 11.247714 5.453048 -0.498223 O 3.932127 1.574212 7.818673 -0.495038 O 5.862664 2.128834 1.918166 -0.504144 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 9.295994 8.334460 12.792880 0.979987 102.854396 0.24232399E+04 0.83268338E+05 19.295060 17.189361 0.137649 1.830413 0.999720 54.792030 161.748555 0.389824 0.457251 -1.092887 -0.003444 -0.001673 -0.003666 0.005301 -0.003409 -0.009296 0.000130 0.013990 0.021263 -0.011611 -0.003335 0.014946 21.231038 23.150472 0.623055 0.649089 19.491623 -0.283851 21.051018 4.742983 2 Mn 1.008876 8.605757 10.071733 0.975148 133.966428 0.30290099E+04 0.10907487E+06 22.059158 18.648984 0.170096 1.841543 0.999469 54.612696 160.285737 0.395040 0.430567 -1.119410 -0.007890 0.007648 -0.015049 0.018634 -0.028987 0.018972 0.000065 0.019378 0.069289 -0.044068 0.006618 0.037450 25.476071 31.323280 0.822406 -7.263641 19.750974 -0.263185 25.353960 4.718679 3 Mn 4.213494 8.560646 9.307502 0.672732 115.304942 0.28150422E+04 0.10072291E+06 20.835649 18.533971 0.278500 1.821692 0.999668 61.814261 188.017449 0.374093 0.457597 -1.089445 -0.003477 -0.000430 0.015913 0.016294 -0.019640 -0.064670 0.064909 -0.266796 -0.345356 -0.167909 -0.040022 0.207932 22.947429 25.077113 -0.609327 -0.686866 21.086535 -0.279317 22.678639 -0.474152 4 Mn 6.091376 8.289349 12.028649 0.979259 133.921585 0.30279706E+04 0.10900259E+06 22.031173 18.628363 0.167538 1.841519 0.999429 54.533739 159.906173 0.395906 0.429763 -1.120195 -0.008535 -0.005658 0.013199 0.016705 0.027633 -0.022027 0.004678 0.028428 0.077678 -0.047474 0.006848 0.040625 25.438741 31.287153 -0.861579 7.213309 19.708289 -0.268449 25.320782 4.712761 5 Mn 0.869006 2.928944 1.940708 0.764015 114.238086 0.27738577E+04 0.98624007E+05 20.488934 18.223458 0.305143 1.838838 0.999486 60.768020 182.672359 0.383706 0.448961 -1.097536 0.013300 -0.001956 0.003599 0.013916 -0.039148 -0.094358 -0.055196 0.074361 0.511303 -0.164689 -0.045362 0.210051 22.563476 24.645999 0.622248 0.690271 20.715084 -0.298034 22.329344 -0.262435 6 Mn 9.156124 2.657647 4.661855 0.981046 133.921170 0.30272134E+04 0.10893797E+06 22.005901 18.604252 0.189350 1.849067 0.999380 54.397049 159.332040 0.396970 0.428758 -1.121165 0.009139 -0.006865 0.014672 0.018599 -0.026753 0.017702 0.000746 0.031947 0.072603 -0.044610 0.007088 0.037522 25.416688 31.235299 0.847360 -7.262122 19.693197 -0.284271 25.321569 4.706257 7 Mn 5.951506 2.702758 5.426086 0.733991 111.296518 0.26917971E+04 0.95371129E+05 20.549020 18.283691 0.245682 1.820913 0.999679 59.932247 182.208635 0.371206 0.465711 -1.083191 0.003344 -0.000645 -0.010465 0.011005 -0.007234 -0.064339 -0.039228 0.114827 0.117523 -0.095098 -0.010720 0.105817 22.631033 24.696982 -0.644672 -0.688079 20.804184 -0.282570 22.391934 1.147752 8 Mn 4.073624 2.974055 2.704939 0.978827 133.982482 0.30303282E+04 0.10910634E+06 22.038662 18.634549 0.169222 1.841872 0.999454 54.524056 159.880380 0.395883 0.429714 -1.120252 0.006963 0.007794 -0.013690 0.017223 0.027426 -0.022419 0.001219 0.024658 0.075020 -0.045254 0.004150 0.041104 25.450311 31.339895 -0.838827 7.253484 19.697321 -0.255697 25.313718 4.711498 9 Mn 0.000000 0.000000 0.000000 1.000948 119.464185 0.27222496E+04 0.95735819E+05 20.744372 17.888789 0.153671 1.841671 0.999484 54.019007 158.236552 0.395088 0.440824 -1.109475 0.000168 -0.000070 0.001199 0.001212 -0.019904 -0.046767 -0.029410 -0.012684 -0.040435 -0.069003 0.027177 0.041826 23.494735 20.201808 0.559714 1.586977 28.132594 6.197292 22.149805 4.716815 10 Mn 5.082500 5.631702 7.366794 0.807434 138.051000 0.32688670E+04 0.11970888E+06 22.020149 18.961441 0.343636 1.861903 0.998894 60.577067 177.990466 0.405509 0.412455 -1.134029 -0.002070 0.002745 0.003381 0.004822 -0.121140 0.066767 -0.082581 0.038543 -0.046579 -0.121001 -0.064093 0.185095 24.958189 21.354566 -0.675291 -1.746939 29.967568 6.823720 23.552434 1.534286 11 Mn 0.000000 5.812000 0.000000 1.012075 130.500036 0.29670593E+04 0.10624735E+06 21.675133 18.468239 0.150850 1.841967 0.999548 53.775067 157.163017 0.396788 0.431078 -1.119564 -0.001601 -0.001573 0.000828 0.002392 -0.011602 0.015959 0.058166 0.036114 -0.030590 -0.073671 0.026537 0.047134 24.821349 21.235903 -0.895126 1.100129 29.642116 -8.113769 23.586029 4.701149 12 Mn 5.082500 -0.180298 7.366794 1.022323 130.393734 0.29672646E+04 0.10620060E+06 21.615240 18.431368 0.165370 1.847069 0.999516 53.654346 156.500878 0.398607 0.429329 -1.121293 0.001880 0.000806 -0.000725 0.002170 0.011346 -0.014329 0.056277 0.023058 -0.034591 -0.068846 0.021044 0.047802 24.735323 21.159939 0.882184 -1.078170 29.529406 -8.081712 23.516624 4.687270 13 H 0.227696 0.013677 10.792353 0.033960 1.365465 0.10144053E+02 0.10307483E+03 1.852687 1.725441 -0.857908 2.440972 0.999006 3.510437 9.216221 0.547703 1.100576 -0.754753 0.012254 0.039364 -0.050245 0.064994 0.003635 -0.000070 -0.008063 -0.013361 -0.003554 -0.008158 -0.004524 0.012682 1.890225 1.499183 0.071222 -0.206023 1.773589 -0.451184 2.397903 0.003885 14 H 6.276887 10.622675 14.173712 0.032844 1.362566 0.99559823E+01 0.10170600E+03 1.913791 1.753959 -0.940339 2.401721 0.998123 3.698521 10.060043 0.517437 1.158740 -0.737667 -0.058665 0.015507 0.013637 0.062194 -0.006346 -0.004180 0.000209 0.003440 -0.006172 -0.006934 -0.001811 0.008745 1.979241 2.795500 -0.225815 -0.148437 1.566484 0.163290 1.575739 0.001142 15 H 7.602404 7.171401 9.333728 0.030209 1.278420 0.91255767E+01 0.93233409E+02 1.981464 1.785744 -1.261376 2.255655 0.993708 4.107041 11.999750 0.457494 1.310417 -0.699842 -0.046182 -0.023795 -0.036091 0.063257 0.005964 0.005282 -0.003311 0.005112 -0.002754 -0.009815 0.001851 0.007964 2.097896 2.456167 0.420973 0.636093 1.726972 0.376191 2.110548 0.001116 16 H 7.138879 5.543000 14.648133 0.035289 1.411190 0.10315701E+02 0.10689881E+03 1.996416 1.813373 -1.127527 2.321807 0.995751 3.833597 10.690215 0.494453 1.195382 -0.727985 -0.016107 -0.049562 0.040975 0.066293 0.006996 -0.003261 -0.010215 -0.004831 0.000335 -0.010037 -0.004688 0.014725 2.088391 1.711807 0.072049 -0.080009 2.374102 -0.785827 2.179264 -0.000450 17 H 1.814452 5.767345 11.228467 0.027460 1.370565 0.10125423E+02 0.10395936E+03 1.932607 1.778609 -0.813931 2.457845 0.999015 3.696790 10.107704 0.509186 1.171599 -0.735032 0.040736 -0.023909 -0.041882 0.063128 -0.004561 -0.005557 0.006049 -0.000654 -0.007835 -0.007613 -0.003267 0.010880 1.998659 2.058272 -0.218270 -0.688290 1.621873 0.186694 2.315832 0.001739 18 H 1.628433 9.277518 1.028404 0.032374 1.494972 0.11264316E+02 0.11832242E+03 2.019595 1.856530 -1.008673 2.370943 0.997341 3.729889 10.187170 0.508175 1.147442 -0.741702 0.041190 0.025613 0.045011 0.066171 0.001698 0.015992 0.000341 0.009489 0.007213 -0.013151 -0.005909 0.019061 2.085228 1.954474 0.391393 0.423707 2.244176 0.501849 2.057035 0.000473 19 H 5.310196 5.257429 11.308029 0.044963 1.340720 0.99262883E+01 0.10030147E+03 1.827638 1.704747 -0.867858 2.438721 0.999012 3.477009 9.098634 0.552105 1.097904 -0.755324 0.011831 -0.039788 0.050424 0.065312 -0.003731 0.000565 -0.008606 -0.016398 0.000268 -0.009349 -0.004811 0.014160 1.863559 1.482547 -0.069420 0.201229 1.749582 -0.440143 2.358549 -0.006545 20 H 1.194387 6.272431 7.926670 0.040839 1.355347 0.99046514E+01 0.10113182E+03 1.912538 1.753683 -0.974955 2.388038 0.997916 3.691128 10.063725 0.515185 1.164378 -0.736183 -0.058589 -0.014835 -0.013516 0.061931 0.006126 0.003719 0.001918 0.006185 -0.006413 -0.005835 -0.003602 0.009437 1.977372 2.789903 0.224670 0.147682 1.566302 0.163217 1.575910 -0.001770 21 H 2.519904 9.723705 12.766654 0.032670 1.305080 0.93602652E+01 0.96266411E+02 2.007833 1.807399 -1.366864 2.205679 0.992963 4.161684 12.210594 0.455059 1.308734 -0.699876 -0.044071 0.024079 0.036359 0.062000 -0.006349 -0.005048 -0.003909 0.004839 -0.002137 -0.010361 0.002573 0.007788 2.127178 2.493563 -0.429465 -0.648843 1.748189 0.383808 2.139783 -0.001714 22 H 2.056379 11.352106 7.452249 0.040550 1.407087 0.10285344E+02 0.10651092E+03 1.991884 1.810085 -1.133296 2.319452 0.995746 3.828543 10.674152 0.495131 1.194567 -0.728073 -0.017743 0.049185 -0.040765 0.066301 -0.007435 0.003766 -0.010697 -0.004654 -0.000028 -0.010483 -0.005096 0.015579 2.083222 1.708780 -0.071217 0.079339 2.366905 -0.781863 2.173981 0.002014 23 H 6.896953 11.127761 10.871915 0.030984 1.362467 0.10057125E+02 0.10308728E+03 1.925007 1.772590 -0.813817 2.458275 0.999031 3.685717 10.070271 0.510036 1.171586 -0.735008 0.040427 0.025451 0.041342 0.063176 0.005454 0.006002 0.006380 -0.001494 -0.007332 -0.007763 -0.004262 0.012025 1.990349 2.049720 0.216402 0.683367 1.616064 0.184987 2.305263 0.002817 24 H 6.710933 7.978184 6.338390 0.038948 1.474990 0.11094569E+02 0.11613060E+03 2.004012 1.844348 -1.012529 2.371430 0.997299 3.703691 10.107178 0.508936 1.149759 -0.741119 0.042781 -0.024698 -0.045669 0.067275 -0.002081 -0.016814 0.001078 0.010824 0.007656 -0.013552 -0.006811 0.020363 2.068194 1.939420 -0.385425 -0.417402 2.224847 0.494341 2.040315 -0.001791 25 H 9.937304 11.249727 3.941235 0.038401 1.350554 0.10010342E+02 0.10137596E+03 1.838727 1.713661 -0.861654 2.440836 0.999005 3.490182 9.146714 0.549779 1.100100 -0.754860 -0.011256 -0.040900 0.049860 0.065464 0.003199 -0.000196 -0.008808 -0.014880 -0.003667 -0.008391 -0.005371 0.013762 1.875570 1.489689 0.070250 -0.203487 1.760144 -0.445213 2.376876 0.003165 26 H 3.888113 0.640729 0.559876 0.036999 1.358005 0.99198400E+01 0.10126461E+03 1.910602 1.751580 -0.953008 2.397018 0.998020 3.692051 10.045323 0.517329 1.159809 -0.737352 0.058208 -0.015598 -0.015121 0.062129 -0.006334 -0.004572 0.000670 0.004254 -0.005092 -0.006940 -0.002190 0.009130 1.975659 2.788706 -0.224847 -0.147847 1.564513 0.162920 1.573758 0.000340 27 H 2.562597 4.092003 5.399860 0.033795 1.278554 0.91304972E+01 0.93337351E+02 1.984612 1.788452 -1.280291 2.247817 0.993615 4.110066 12.029336 0.456093 1.313686 -0.699098 0.045009 0.024563 0.036781 0.063103 0.006234 0.005051 -0.003156 0.005887 -0.001216 -0.009869 0.001761 0.008108 2.101284 2.460022 0.421680 0.637323 1.729618 0.377116 2.114211 -0.000078 28 H 3.026121 5.720404 0.085455 0.039291 1.397444 0.10198366E+02 0.10541689E+03 1.986830 1.805686 -1.129567 2.323058 0.995782 3.812506 10.629800 0.494244 1.198907 -0.727202 0.017382 0.049536 -0.041351 0.066827 0.007206 -0.003683 -0.010788 -0.004749 -0.000074 -0.010462 -0.005036 0.015498 2.077770 1.704183 0.071331 -0.079397 2.361272 -0.779358 2.167855 -0.001398 29 H 8.350547 5.496059 3.505121 0.030840 1.358411 0.10020534E+02 0.10262697E+03 1.922062 1.770088 -0.815576 2.458178 0.999017 3.680731 10.055133 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0.97796009E+01 0.99562469E+02 1.902172 1.744994 -0.966264 2.394416 0.998028 3.668095 9.994189 0.515269 1.167610 -0.735495 0.058942 0.015542 0.014064 0.062558 0.006495 0.003972 0.001669 0.005642 -0.005960 -0.006289 -0.003337 0.009625 1.966325 2.772368 0.223030 0.146664 1.558574 0.161653 1.568032 -0.003802 33 H 7.645097 1.539699 1.966934 0.035226 1.284023 0.91815573E+01 0.93995844E+02 1.989689 1.792859 -1.356488 2.213534 0.993002 4.123347 12.079322 0.455729 1.312826 -0.699171 0.044868 -0.024058 -0.036882 0.062866 -0.006277 -0.005339 -0.003683 0.005628 -0.002492 -0.010371 0.002147 0.008224 2.106888 2.467596 -0.423170 -0.639469 1.733712 0.378283 2.119357 -0.000804 34 H 8.108620 -0.088702 7.281339 0.041867 1.398698 0.10212733E+02 0.10561323E+03 1.987934 1.806735 -1.128804 2.323005 0.995804 3.817185 10.648772 0.494142 1.198610 -0.727173 0.017702 -0.049571 0.041247 0.066872 -0.007492 0.003637 -0.011002 -0.004420 -0.000416 -0.010880 -0.004881 0.015761 2.079044 1.705435 -0.071095 0.079202 2.362136 -0.779755 2.169561 0.002455 35 H 3.268047 0.135643 3.861673 0.034911 1.341932 0.98766674E+01 0.10082156E+03 1.910127 1.760198 -0.800099 2.467765 0.999149 3.654096 9.976660 0.510057 1.176370 -0.733959 -0.041210 -0.025820 -0.041718 0.064073 0.005557 0.006153 0.006497 -0.001448 -0.008398 -0.008117 -0.004184 0.012301 1.974421 2.032956 0.213940 0.674787 1.604762 0.183179 2.285544 0.000472 36 H 3.454067 3.285220 8.395198 0.041351 1.468754 0.11037185E+02 0.11540961E+03 2.001146 1.841745 -1.013927 2.372628 0.997347 3.691461 10.076922 0.508265 1.152476 -0.740493 -0.042719 0.024766 0.045920 0.067431 -0.002147 -0.017022 0.000641 0.011264 0.007483 -0.013759 -0.006874 0.020633 2.065262 1.936894 -0.385095 -0.417027 2.221236 0.493740 2.037655 -0.002368 37 C 0.056924 11.143887 11.585610 0.525936 19.154286 0.21091814E+03 0.41855833E+04 6.410447 5.032317 0.423090 2.197894 0.999878 22.021202 60.356880 0.685505 0.450250 -1.031861 -0.008567 -0.042740 0.044348 0.062184 -0.006075 0.031415 -0.022702 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0.21486524E+03 0.42817484E+04 6.470069 5.079081 0.465361 2.210494 0.999879 22.177659 60.821088 0.682678 0.450231 -1.032348 -0.009846 0.042457 -0.048771 0.065408 0.004969 -0.028296 -0.028131 0.166912 -0.180305 -0.086748 -0.031772 0.118520 7.124067 4.019572 0.185356 0.827095 8.692919 1.640524 8.659712 -0.001619 44 C 2.114015 6.475750 8.054263 0.497866 20.436970 0.21444602E+03 0.42673575E+04 6.663471 5.038352 0.541197 2.234211 0.999736 22.146634 60.509905 0.693386 0.443905 -1.036965 0.064707 0.030123 0.007016 0.071719 0.007843 0.022655 -0.098122 -0.070165 0.080351 -0.086252 -0.036823 0.123075 7.558803 8.125419 -0.704476 -0.988345 7.292010 3.670138 7.258979 0.008588 45 C 3.219052 9.355456 12.239486 0.519796 19.940829 0.22430786E+03 0.45333545E+04 6.685867 5.234772 0.243108 2.137525 0.999547 22.467901 62.733509 0.661528 0.458123 -1.024445 0.047807 -0.023957 -0.044391 0.069499 0.049833 -0.033570 -0.042742 -0.165637 -0.157636 -0.088535 -0.047862 0.136398 7.401931 9.381431 -1.183631 0.472774 4.313576 1.190297 8.510786 0.008931 46 C 2.212107 10.635464 8.056326 0.514790 20.520316 0.22300194E+03 0.44932733E+04 6.770431 5.202057 0.244683 2.134318 0.999799 22.454148 62.277179 0.668004 0.455064 -1.027787 0.018963 -0.052942 0.038757 0.068297 0.000316 0.034572 0.091049 -0.101983 0.146197 -0.091995 -0.040716 0.132711 7.565488 9.698361 0.584017 -1.416484 6.668554 -2.782783 6.329550 0.014333 47 C 6.303723 10.835516 10.188718 0.513320 19.452031 0.21362556E+03 0.42470743E+04 6.445844 5.033272 0.566969 2.243346 0.999621 22.065520 60.265572 0.692772 0.444712 -1.036466 -0.042554 -0.025618 -0.041302 0.064599 -0.044156 -0.069039 0.058255 0.112785 -0.074147 -0.094539 -0.036663 0.131202 7.137993 5.330431 0.834321 1.820310 8.236048 -2.310395 7.847500 0.016589 48 C 6.150130 8.461821 6.933627 0.515495 20.084249 0.21761326E+03 0.43678994E+04 6.720418 5.173096 0.241435 2.138982 0.999679 22.400277 62.471578 0.661716 0.461155 -1.022046 -0.049029 0.027031 0.037915 0.067617 -0.006461 0.081298 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19.866878 0.21491378E+03 0.43005998E+04 6.673554 5.141145 0.240031 2.140142 0.999727 22.268788 62.025669 0.663674 0.461197 -1.021946 0.049554 0.023541 0.037353 0.066370 0.006586 -0.082503 -0.002991 0.141334 0.114843 -0.090122 -0.037766 0.127889 7.483773 5.414695 -0.420716 1.652201 11.336846 -0.212455 5.699777 0.010064 55 C 5.025576 5.512185 4.218816 0.503427 19.331762 0.21350333E+03 0.42479125E+04 6.449270 5.065060 0.452223 2.207714 0.999879 22.088497 60.531752 0.683187 0.450605 -1.032119 0.008551 -0.042678 0.046249 0.063510 0.006237 -0.029012 -0.025693 0.171490 -0.188167 -0.086271 -0.035994 0.122265 7.100129 4.007964 0.184630 0.822986 8.659566 1.633475 8.632858 -0.008392 56 C 8.050985 4.787654 6.679325 0.499959 20.361359 0.21359334E+03 0.42461339E+04 6.652573 5.032463 0.540915 2.236059 0.999750 22.072073 60.274862 0.692940 0.444636 -1.036545 -0.063259 -0.031750 -0.007446 0.071170 0.008420 0.021979 -0.099133 -0.075542 0.085427 -0.086560 -0.039162 0.125722 7.545343 8.107741 -0.703563 -0.986843 7.280251 3.663247 7.248038 -0.000765 57 C 6.945948 1.907948 2.494102 0.521833 19.904815 0.22401279E+03 0.45265676E+04 6.686560 5.238272 0.238775 2.137299 0.999541 22.427736 62.645773 0.659896 0.459340 -1.023615 -0.046280 0.024361 0.044572 0.068717 0.050468 -0.032289 -0.042130 -0.163914 -0.158462 -0.086909 -0.048790 0.135699 7.401183 9.378022 -1.179604 0.481614 4.314456 1.187445 8.511070 0.012088 58 C 7.952893 0.627940 6.677262 0.519649 20.463342 0.22232308E+03 0.44765584E+04 6.760738 5.195749 0.239636 2.133851 0.999780 22.414180 62.162340 0.668041 0.455348 -1.027540 -0.018887 0.052724 -0.038722 0.068087 0.000385 0.033522 0.089880 -0.098931 0.140621 -0.089510 -0.040614 0.130125 7.554160 9.680449 0.584581 -1.415126 6.660196 -2.778461 6.321834 0.011630 59 C 3.861277 0.427888 4.544870 0.512021 19.435374 0.21354942E+03 0.42451926E+04 6.448369 5.037359 0.558330 2.241455 0.999654 22.028783 60.163108 0.691462 0.445593 -1.035951 0.040929 0.028030 0.040723 0.064181 -0.045660 -0.069779 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0.023552 0.044291 9.777351 13.849900 -1.133343 -0.330626 8.616899 -2.299137 6.865255 0.039633 101 O 4.325817 1.610306 4.439377 -0.507090 38.752570 0.62805109E+03 0.15700576E+05 9.103546 7.813593 -0.035568 2.044586 0.996631 27.651294 74.185309 0.672121 0.364534 -1.134337 -0.007348 -0.055251 0.034916 0.065770 0.010162 -0.039494 0.007510 -0.046026 -0.158727 -0.074288 0.022668 0.051620 9.889702 8.158577 2.684223 0.667766 13.644133 -2.341266 7.866396 0.032609 102 O 4.795237 3.481026 7.043981 -0.463704 37.730853 0.59658393E+03 0.14755366E+05 9.026398 7.639355 -0.114488 2.025986 0.996837 27.344879 73.489203 0.675079 0.366837 -1.130107 -0.021133 -0.045414 0.035160 0.061199 0.029342 0.006388 -0.033543 0.036233 0.038812 -0.056404 0.018473 0.037931 9.957751 8.369490 2.115934 -2.813720 12.147396 -0.973238 9.356366 -0.012333 103 O 5.156501 6.151951 5.264458 -0.461903 32.723609 0.45388406E+03 0.10441757E+05 8.054489 6.542990 0.470535 2.216206 0.998872 26.141918 66.862789 0.752729 0.353703 -1.145107 -0.010305 -0.047690 -0.023220 0.054034 0.012052 -0.012718 0.058592 0.104128 0.075123 -0.095540 0.039110 0.056430 9.050977 5.268340 0.736820 0.914582 8.955840 4.728702 12.928751 -0.000338 104 O 7.233617 5.414017 7.365468 -0.456277 34.074509 0.47414513E+03 0.11030710E+05 8.322967 6.728978 0.464132 2.218980 0.998408 26.146450 67.311572 0.735183 0.358111 -1.141246 0.004787 -0.050470 -0.032386 0.060158 -0.049536 -0.044449 -0.031979 -0.028352 0.018838 -0.086848 0.038350 0.048499 9.413359 10.307081 -3.356640 -3.076270 9.114739 4.005652 8.818255 -0.018491 105 O 8.946013 1.114254 6.103978 -0.503415 32.147780 0.44946338E+03 0.10303429E+05 7.922958 6.469979 0.601073 2.261579 0.998522 26.197313 66.645392 0.765026 0.349255 -1.150002 -0.054383 -0.005155 0.020325 0.058285 0.069417 -0.051818 0.033805 -0.007522 0.061404 -0.108617 0.043053 0.065563 8.864112 10.813393 2.688474 -3.666820 7.274909 -2.953184 8.504035 0.048647 106 O 4.109608 11.247714 5.453048 -0.498223 31.246878 0.43415251E+03 0.98700416E+04 7.757618 6.350895 0.437188 2.201761 0.998272 26.244886 66.565589 0.773340 0.348385 -1.150317 0.010539 0.041280 -0.034066 0.054549 -0.065952 -0.037453 -0.052821 0.030480 0.095568 -0.112575 0.050725 0.061850 8.694544 5.547962 -0.987813 1.824824 9.080709 -4.814019 11.454961 0.039960 107 O 3.932127 1.574212 7.818673 -0.495038 34.579107 0.46705552E+03 0.10822515E+05 8.393749 6.647742 0.466510 2.222692 0.997563 26.205725 67.280760 0.744964 0.354822 -1.144137 0.019428 0.054220 -0.006536 0.057965 0.007220 0.078345 -0.002952 -0.063754 -0.077940 -0.101206 0.044348 0.056859 9.631132 5.765642 0.103319 -0.262449 17.596106 -0.968311 5.531647 0.039140 108 O 5.862664 2.128834 1.918166 -0.504144 31.934201 0.46244801E+03 0.10686808E+05 7.922433 6.592612 0.536891 2.240684 0.997805 26.362457 67.541794 0.752034 0.352439 -1.146326 0.041670 0.007421 0.041765 0.059462 0.005586 0.048423 -0.049049 0.014723 -0.227702 -0.109493 0.041899 0.067594 8.760490 14.146031 -1.573653 2.110318 5.287601 0.043086 6.847837 0.046246 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 41.800933 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= 34673 The rms potential error without charges in kcal/mol is= 3.06726 The rms potential error with partial charges in kcal/mol is= 0.79523 The RRMSE value at monopole order= 0.25926 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.78233 The RRMSE value at monopole order with cloud penetration is= 0.25506 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70139 The RRMSE value at dipole order= 0.22867 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68428 The RRMSE value at dipole order with cloud penetration= 0.22309 ****************************************************** 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.