108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.130900 0.000000 0.000000 }, { 0.000000 11.682900 0.000000 }, { 0.000000 -0.422395 14.889210 }] Mn 1.026564 8.806500 2.761651 0.984999 Mn 5.911076 2.474571 12.938723 1.001610 Mn 6.092014 8.506653 4.682954 0.985176 Mn 0.845626 2.733287 9.395092 1.001586 Mn 9.104336 2.454005 12.127559 0.985113 Mn 4.219824 8.785934 1.950487 1.001596 Mn 4.038886 2.753852 10.206256 0.985422 Mn 9.285274 8.527218 5.494118 1.001571 Mn 5.065450 0.000000 0.000000 1.015978 Mn 0.000000 5.630252 7.444605 1.015995 Mn 5.065450 5.841450 0.000000 1.009521 Mn 0.000000 -0.211197 7.444605 1.008988 H 2.514489 9.912952 5.517941 0.026860 H 8.971925 4.814435 14.251952 0.030563 H 3.446532 3.572030 1.133069 0.025514 H 2.059612 11.620135 0.153359 0.031087 H 3.134500 -0.042461 11.421513 0.026459 H 4.876002 5.753725 10.916769 0.030447 H 7.579939 7.400201 1.926664 0.026832 H 3.906475 0.393423 8.081863 0.030527 H 8.511982 2.058222 6.311536 0.025481 H 7.125062 5.693018 7.291246 0.031094 H 8.199950 5.250319 10.912302 0.026442 H 9.941452 11.137032 11.417046 0.030354 H 7.616411 1.347553 9.371269 0.026887 H 1.158975 6.446070 0.637258 0.030549 H 6.684368 7.688475 13.756141 0.025497 H 8.071288 -0.359630 14.735851 0.031111 H 6.996400 11.302966 3.467697 0.026449 H 5.254898 5.506780 3.972441 0.030429 H 2.550961 3.860304 12.962546 0.026854 H 6.224425 10.867082 6.807347 0.030504 H 1.618918 9.202283 8.577674 0.025454 H 3.005838 5.567487 7.597964 0.031133 H 1.930950 6.010186 3.976908 0.026431 H 0.189448 0.123473 3.472164 0.030338 C 3.741341 0.264795 12.121753 0.530777 C 3.239862 9.555228 4.908228 0.537181 C 8.007463 4.579415 14.135220 0.529403 C 2.224746 10.894840 0.804762 0.540085 C 4.949958 5.279128 11.749969 0.528998 C 4.045268 2.997997 0.488366 0.546081 C 8.806791 4.943063 10.212062 0.530728 C 8.305312 7.757925 2.536377 0.537166 C 2.942013 0.628442 8.198595 0.529343 C 7.290196 6.418313 6.639843 0.540098 C 10.015408 -0.071270 10.583846 0.528924 C 9.110718 2.632255 6.956239 0.546039 C 6.389559 10.995710 2.767457 0.530767 C 6.891038 1.705277 9.980982 0.537223 C 2.123437 6.681090 0.753990 0.529392 C 7.906154 0.365665 14.084448 0.540117 C 5.180942 5.981377 3.139241 0.528990 C 6.085632 8.262508 14.400844 0.546077 C 1.324109 6.317442 4.677148 0.530726 C 1.825588 3.502580 12.352833 0.537199 C 7.188887 10.632063 6.690615 0.529329 C 2.840704 4.842192 8.249367 0.540144 C 0.115492 11.331775 4.305364 0.528921 C 1.020182 8.628250 7.932971 0.546041 O 4.779556 3.253417 14.575494 -0.566905 O 2.982638 9.321653 3.690440 -0.557355 O 7.720455 3.671426 13.299042 -0.551332 O 3.428803 10.505322 0.903924 -0.547427 O 5.055218 4.024346 11.631898 -0.560466 O 5.072542 5.918625 12.788640 -0.504929 O 1.243669 10.394432 1.369956 -0.508275 O 3.940920 11.170148 13.050095 -0.502682 O 4.286789 1.397272 11.955142 -0.557035 O 4.325793 9.368029 5.477889 -0.513212 O 7.208338 5.202229 14.839480 -0.506756 O 3.997754 1.779856 0.557154 -0.506239 O 9.845006 1.954441 7.758321 -0.566858 O 8.048088 7.991499 3.754165 -0.557353 O 2.655005 1.536432 9.034773 -0.551387 O 8.494253 6.807830 6.540681 -0.547401 O -0.010232 1.183511 10.701917 -0.560479 O 0.007092 10.972133 9.545175 -0.504931 O 6.309119 6.918720 6.074649 -0.508317 O 9.006370 5.720610 9.283720 -0.502695 O 9.352239 3.810586 10.378673 -0.557003 O 9.391243 7.945123 1.966716 -0.513207 O 2.142888 0.005628 7.494335 -0.506689 O 9.063204 3.850397 6.887451 -0.506318 O 5.351344 8.007088 0.313716 -0.566893 O 7.148262 1.938852 11.198770 -0.557348 O 2.410445 7.589079 1.590168 -0.551307 O 6.702097 0.755183 13.985286 -0.547424 O 5.075682 7.236159 3.257312 -0.560437 O 5.058358 5.341880 2.100570 -0.504976 O 8.887231 0.866073 13.519254 -0.508282 O 6.189980 0.090357 1.839115 -0.502727 O 5.844111 9.863233 2.934068 -0.557006 O 5.805107 1.892476 9.411321 -0.513193 O 2.922562 6.058276 0.049730 -0.506806 O 6.133146 9.480649 14.332056 -0.506254 O 0.285894 9.306064 7.130889 -0.566846 O 2.082812 3.269006 11.135045 -0.557371 O 7.475895 9.724073 5.854437 -0.551350 O 1.636647 4.452675 8.348529 -0.547386 O 0.010232 10.076994 4.187293 -0.560463 O -0.007092 0.288372 5.344035 -0.504968 O 3.821781 4.341785 8.814561 -0.508324 O 1.124530 5.539895 5.605490 -0.502737 O 0.778661 7.449919 4.510537 -0.556986 O 0.739657 3.315382 12.922494 -0.513163 O 7.988012 11.254877 7.394875 -0.506757 O 1.067696 7.410108 8.001759 -0.506340 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 1.026564 8.806500 2.761651 0.984999 134.191622 0.30247786E+04 0.10883210E+06 22.019611 18.595697 0.160442 1.842148 0.999391 54.258279 158.929671 0.397082 0.428709 -1.121160 -0.010680 0.006214 -0.012689 0.017711 -0.032039 0.018631 0.002469 0.021692 0.076909 -0.048945 0.010561 0.038384 25.481038 31.252811 0.913566 -7.009166 19.822530 -0.068961 25.367771 4.686367 2 Mn 5.911076 2.474571 12.938723 1.001610 103.492841 0.24292982E+04 0.83419981E+05 19.286953 17.145631 0.146516 1.837522 0.999659 54.228126 159.350673 0.393061 0.453793 -1.096390 0.004999 0.000524 -0.006062 0.007875 0.005724 0.007138 0.000277 0.015099 0.034530 -0.015395 -0.000202 0.015597 21.269719 23.096365 -0.546182 -0.647105 19.692158 -0.290893 21.020634 4.704109 3 Mn 6.092014 8.506653 4.682954 0.985176 134.186730 0.30246327E+04 0.10882484E+06 22.018434 18.594733 0.160586 1.842209 0.999390 54.255870 158.917784 0.397111 0.428685 -1.121183 -0.010674 -0.006202 0.012704 0.017714 0.032052 -0.018632 0.002463 0.021676 0.076946 -0.048960 0.010564 0.038395 25.479633 31.250908 -0.913530 7.008678 19.821532 -0.068978 25.366457 4.686411 4 Mn 0.845626 2.733287 9.395092 1.001586 103.493203 0.24293019E+04 0.83420132E+05 19.287002 17.145647 0.146515 1.837523 0.999659 54.227992 159.350261 0.393060 0.453793 -1.096389 0.004994 -0.000549 0.006072 0.007881 -0.005732 -0.007157 0.000296 0.015043 0.034568 -0.015383 -0.000235 0.015619 21.269806 23.096326 0.546098 0.647072 19.692357 -0.290867 21.020735 4.704061 5 Mn 9.104336 2.454005 12.127559 0.985113 134.189608 0.30247207E+04 0.10882898E+06 22.018898 18.595130 0.160541 1.842188 0.999390 54.256733 158.921911 0.397102 0.428691 -1.121177 0.010676 -0.006213 0.012692 0.017710 -0.032038 0.018641 0.002475 0.021698 0.076920 -0.048950 0.010558 0.038393 25.480169 31.251564 0.913442 -7.008937 19.821928 -0.068952 25.367015 4.686256 6 Mn 4.219824 8.785934 1.950487 1.001596 103.493625 0.24293205E+04 0.83420896E+05 19.287017 17.145680 0.146529 1.837526 0.999659 54.228075 159.350386 0.393061 0.453791 -1.096391 -0.005001 -0.000519 0.006071 0.007883 0.005713 0.007134 0.000276 0.015121 0.034543 -0.015398 -0.000199 0.015597 21.269808 23.096484 -0.546204 -0.647091 19.692200 -0.290898 21.020739 4.704087 7 Mn 4.038886 2.753852 10.206256 0.985422 134.180694 0.30244520E+04 0.10881574E+06 22.016874 18.593462 0.160796 1.842295 0.999389 54.252641 158.901799 0.397151 0.428652 -1.121214 0.010670 0.006201 -0.012704 0.017711 0.032053 -0.018640 0.002465 0.021685 0.076959 -0.048966 0.010561 0.038405 25.477768 31.248344 -0.913358 7.008031 19.820252 -0.068928 25.364709 4.686812 8 Mn 9.285274 8.527218 5.494118 1.001571 103.493864 0.24293214E+04 0.83420924E+05 19.287057 17.145692 0.146524 1.837527 0.999659 54.227820 159.349585 0.393061 0.453791 -1.096391 -0.005002 0.000544 -0.006075 0.007888 -0.005719 -0.007153 0.000292 0.015071 0.034565 -0.015385 -0.000230 0.015615 21.269882 23.096462 0.546140 0.647050 19.692407 -0.290898 21.020777 4.704088 9 Mn 5.065450 0.000000 0.000000 1.015978 136.356971 0.30649144E+04 0.11047748E+06 22.111946 18.638936 0.152853 1.844565 0.999603 53.520793 156.159884 0.399757 0.425065 -1.125210 0.000002 -0.000003 0.000008 0.000009 0.017204 -0.019850 0.061249 0.049259 -0.012898 -0.081552 0.032184 0.049369 25.548119 21.750776 0.618890 -0.919142 31.069097 -8.420522 23.824483 4.689553 10 Mn 0.000000 5.630252 7.444605 1.015995 136.353975 0.30647970E+04 0.11047232E+06 22.111775 18.638692 0.152833 1.844566 0.999603 53.520217 156.158168 0.399755 0.425070 -1.125205 -0.000001 0.000005 -0.000008 0.000009 -0.017222 0.019849 0.061244 0.049249 -0.012876 -0.081550 0.032187 0.049364 25.548005 21.750535 -0.618402 0.918891 31.069227 -8.420217 23.824254 4.689630 11 Mn 5.065450 5.841450 0.000000 1.009521 118.061379 0.26643590E+04 0.93245748E+05 20.626179 17.734106 0.150358 1.843126 0.999501 53.766382 157.378797 0.395378 0.442647 -1.107761 -0.000004 0.000002 0.000010 0.000011 0.020305 0.040149 -0.030312 -0.020796 -0.059413 -0.066671 0.029946 0.036726 23.422561 20.225921 -0.628097 -1.662674 27.669639 6.085373 22.372123 4.686662 12 Mn 0.000000 -0.211197 7.444605 1.008988 118.071615 0.26646661E+04 0.93260777E+05 20.628696 17.736170 0.150008 1.842970 0.999502 53.773135 157.410959 0.395314 0.442699 -1.107709 -0.000008 -0.000003 -0.000008 0.000012 -0.020295 -0.040135 -0.030315 -0.020786 -0.059439 -0.066659 0.029934 0.036725 23.425550 20.228030 0.628191 1.662950 27.673372 6.086414 22.375246 4.686928 13 H 2.514489 9.912952 5.517941 0.026860 1.518444 0.11347743E+02 0.12203660E+03 2.189593 1.963594 -1.406960 2.167537 0.991550 4.429071 13.138341 0.446993 1.274164 -0.707031 -0.044247 0.023491 0.047717 0.069184 -0.005729 -0.005189 -0.003527 0.005076 0.004892 -0.010045 0.002799 0.007246 2.332024 2.726577 -0.446481 -0.773933 1.872427 0.429189 2.397068 0.001648 14 H 8.971925 4.814435 14.251952 0.030563 1.562097 0.11855093E+02 0.12628373E+03 2.083156 1.901912 -1.084869 2.320832 0.996670 3.906748 10.788098 0.502524 1.144214 -0.741319 0.060380 0.018141 0.014567 0.064708 0.006788 0.003117 0.001854 0.003952 -0.006256 -0.006076 -0.003183 0.009259 2.161270 3.085461 0.275693 0.144897 1.701443 0.183098 1.696905 0.002813 15 H 3.446532 3.572030 1.133069 0.025514 1.946214 0.15810453E+02 0.17956408E+03 2.346063 2.147925 -1.164083 2.262476 0.995910 4.139333 11.502219 0.492840 1.094272 -0.755576 -0.041977 0.037481 0.049033 0.074640 -0.001960 -0.016419 0.000248 0.002522 0.004594 -0.015528 -0.002035 0.017563 2.436206 2.233452 -0.487515 -0.482560 2.696045 0.645056 2.379121 0.002984 16 H 2.059612 11.620135 0.153359 0.031087 1.584595 0.11927006E+02 0.12770346E+03 2.127426 1.926181 -1.150083 2.295586 0.995398 3.984610 11.162596 0.490389 1.166525 -0.735083 -0.015651 0.047473 -0.047806 0.069167 -0.006169 0.003454 -0.010610 -0.003291 -0.006800 -0.010804 -0.003630 0.014434 2.233094 1.811055 -0.080405 0.082696 2.517259 -0.870942 2.370968 0.002517 17 H 3.134500 -0.042461 11.421513 0.026459 1.453052 0.10904575E+02 0.11403387E+03 2.011914 1.846665 -0.812623 2.452202 0.998666 3.776303 10.414527 0.499439 1.172732 -0.734980 -0.038651 -0.026902 -0.042339 0.063326 0.005325 0.006020 0.004792 0.000573 -0.006501 -0.006790 -0.004128 0.010918 2.086694 2.166037 0.237409 0.735966 1.676578 0.199743 2.417468 0.002684 18 H 4.876002 5.753725 10.916769 0.030447 1.453301 0.10976650E+02 0.11380609E+03 1.935028 1.797114 -0.882159 2.422240 0.998670 3.611779 9.592032 0.535424 1.103348 -0.753949 0.001245 0.032920 -0.055205 0.064287 -0.001958 -0.002277 -0.007429 -0.014315 0.001486 -0.009241 -0.002562 0.011803 1.977980 1.538156 -0.028313 0.142443 1.822694 -0.469303 2.573088 0.002522 19 H 7.579939 7.400201 1.926664 0.026832 1.518636 0.11349424E+02 0.12205858E+03 2.189718 1.963693 -1.406978 2.167502 0.991549 4.429360 13.139193 0.446999 1.274104 -0.707043 -0.044240 -0.023488 -0.047716 0.069179 0.005727 0.005191 -0.003526 0.005070 0.004895 -0.010044 0.002799 0.007245 2.332166 2.726754 0.446520 0.774004 1.872525 0.429230 2.397218 0.001648 20 H 3.906475 0.393423 8.081863 0.030527 1.562267 0.11856639E+02 0.12630406E+03 2.083283 1.902016 -1.084988 2.320754 0.996669 3.906998 10.788882 0.502519 1.144190 -0.741325 0.060378 -0.018145 -0.014571 0.064708 -0.006790 -0.003121 0.001855 0.003955 -0.006263 -0.006077 -0.003187 0.009264 2.161407 3.085684 -0.275719 -0.144912 1.701538 0.183118 1.696998 0.002816 21 H 8.511982 2.058222 6.311536 0.025481 1.946451 0.15812789E+02 0.17959758E+03 2.346271 2.148098 -1.164270 2.262383 0.995908 4.139597 11.503246 0.492814 1.094287 -0.755572 -0.041969 -0.037486 -0.049031 0.074636 0.001960 0.016420 0.000248 0.002515 0.004584 -0.015531 -0.002030 0.017560 2.436433 2.233644 0.487581 0.482622 2.696323 0.645145 2.379331 0.002986 22 H 7.125062 5.693018 7.291246 0.031094 1.584623 0.11927253E+02 0.12770670E+03 2.127440 1.926192 -1.150151 2.295552 0.995397 3.984656 11.162732 0.490391 1.166515 -0.735085 -0.015644 -0.047473 0.047806 0.069165 0.006167 -0.003452 -0.010610 -0.003293 -0.006805 -0.010804 -0.003629 0.014433 2.233109 1.811066 0.080403 -0.082695 2.517280 -0.870950 2.370981 0.002521 23 H 8.199950 5.250319 10.912302 0.026442 1.453190 0.10905830E+02 0.11405009E+03 2.012017 1.846752 -0.812673 2.452156 0.998665 3.776524 10.415224 0.499436 1.172707 -0.734985 -0.038641 0.026897 0.042334 0.063315 -0.005324 -0.006019 0.004790 0.000571 -0.006502 -0.006788 -0.004126 0.010914 2.086804 2.166151 -0.237423 -0.736022 1.676657 0.199752 2.417605 0.002685 24 H 9.941452 11.137032 11.417046 0.030354 1.453693 0.10980293E+02 0.11385379E+03 1.935418 1.797446 -0.882480 2.422065 0.998667 3.612295 9.593955 0.535357 1.103390 -0.753939 0.001245 -0.032915 0.055200 0.064280 0.001957 0.002277 -0.007428 -0.014312 0.001485 -0.009239 -0.002561 0.011800 1.978389 1.538422 0.028321 -0.142491 1.823059 -0.469446 2.573687 0.002517 25 H 7.616411 1.347553 9.371269 0.026887 1.518353 0.11346942E+02 0.12202601E+03 2.189520 1.963536 -1.406953 2.167553 0.991550 4.428924 13.137859 0.446995 1.274178 -0.707028 0.044249 -0.023493 -0.047718 0.069188 -0.005729 -0.005188 -0.003529 0.005080 0.004888 -0.010047 0.002801 0.007246 2.331942 2.726471 -0.446457 -0.773893 1.872370 0.429168 2.396984 0.001645 26 H 1.158975 6.446070 0.637258 0.030549 1.562168 0.11855756E+02 0.12629261E+03 2.083221 1.901966 -1.084931 2.320796 0.996669 3.906857 10.788491 0.502516 1.144215 -0.741319 -0.060380 -0.018137 -0.014561 0.064705 0.006788 0.003115 0.001854 0.003952 -0.006257 -0.006075 -0.003183 0.009259 2.161340 3.085574 0.275704 0.144902 1.701491 0.183108 1.696953 0.002817 27 H 6.684368 7.688475 13.756141 0.025497 1.946354 0.15811817E+02 0.17958331E+03 2.346161 2.148007 -1.164106 2.262451 0.995910 4.139505 11.502788 0.492835 1.094260 -0.755578 0.041977 -0.037479 -0.049027 0.074635 -0.001960 -0.016416 0.000249 0.002522 0.004594 -0.015525 -0.002035 0.017560 2.436312 2.233543 -0.487546 -0.482591 2.696170 0.645096 2.379222 0.002985 28 H 8.071288 -0.359630 14.735851 0.031111 1.584433 0.11925552E+02 0.12768438E+03 2.127318 1.926093 -1.149999 2.295647 0.995399 3.984379 11.161902 0.490388 1.166560 -0.735075 0.015651 -0.047478 0.047813 0.069175 -0.006169 0.003454 -0.010613 -0.003294 -0.006802 -0.010806 -0.003631 0.014437 2.232975 1.810967 -0.080400 0.082692 2.517119 -0.870873 2.370839 0.002517 29 H 6.996400 11.302966 3.467697 0.026449 1.453054 0.10904592E+02 0.11403414E+03 2.011923 1.846673 -0.812639 2.452196 0.998666 3.776304 10.414550 0.499435 1.172740 -0.734979 0.038651 0.026897 0.042341 0.063326 0.005324 0.006020 0.004791 0.000575 -0.006498 -0.006789 -0.004127 0.010916 2.086704 2.166048 0.237410 0.735971 1.676584 0.199744 2.417480 0.002688 30 H 5.254898 5.506780 3.972441 0.030429 1.453368 0.10977267E+02 0.11381410E+03 1.935090 1.797166 -0.882222 2.422207 0.998669 3.611866 9.592336 0.535415 1.103351 -0.753948 -0.001243 -0.032915 0.055205 0.064285 -0.001957 -0.002277 -0.007427 -0.014312 0.001486 -0.009239 -0.002561 0.011800 1.978044 1.538199 -0.028314 0.142451 1.822751 -0.469325 2.573183 0.002525 31 H 2.550961 3.860304 12.962546 0.026854 1.518588 0.11349011E+02 0.12205315E+03 2.189680 1.963663 -1.406993 2.167502 0.991549 4.429286 13.138961 0.447000 1.274111 -0.707042 0.044241 0.023490 0.047719 0.069182 0.005727 0.005191 -0.003528 0.005072 0.004892 -0.010045 0.002800 0.007245 2.332122 2.726695 0.446507 0.773983 1.872496 0.429220 2.397176 0.001644 32 H 6.224425 10.867082 6.807347 0.030504 1.562354 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-0.082858 -0.091286 -0.048348 0.139635 7.163274 5.442398 1.041121 1.699606 8.040356 -2.428649 8.007068 0.016229 38 C 3.239862 9.555228 4.908228 0.537181 20.383950 0.22808929E+03 0.46212161E+04 6.752582 5.256003 0.314544 2.160798 0.999749 22.379445 62.217260 0.665606 0.454190 -1.028404 0.051729 -0.023160 -0.050105 0.075649 0.049787 -0.026554 -0.044664 -0.180104 -0.143787 -0.086733 -0.053427 0.140160 7.508334 9.470601 -1.050630 0.408435 4.288269 1.276104 8.766131 0.018677 39 C 8.007463 4.579415 14.135220 0.529403 20.736648 0.21554001E+03 0.42926146E+04 6.713127 5.040748 0.537231 2.231951 0.999624 22.052778 60.187571 0.695695 0.442072 -1.038515 -0.066521 -0.033813 -0.008518 0.075106 -0.001434 0.025155 -0.103265 -0.088936 0.098878 -0.085027 -0.050591 0.135618 7.647096 8.191838 -0.617911 -1.033653 7.437237 3.745251 7.312214 0.018885 40 C 2.224746 10.894840 0.804762 0.540085 20.587170 0.22101929E+03 0.44400322E+04 6.765914 5.165839 0.265000 2.143399 0.999786 22.234087 61.422716 0.673391 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0.41753861E+04 6.436886 4.987521 0.585942 2.251083 0.999550 21.880905 59.564506 0.698858 0.442497 -1.038213 0.044064 -0.030284 -0.040858 0.067292 0.061411 0.069833 0.060941 0.092722 -0.082830 -0.091279 -0.048349 0.139629 7.163495 5.442557 -1.041156 -1.699676 8.040603 -2.428743 8.007324 0.016234 44 C 8.305312 7.757925 2.536377 0.537166 20.384446 0.22809455E+03 0.46213486E+04 6.752650 5.256034 0.314582 2.160798 0.999749 22.379903 62.218669 0.665610 0.454185 -1.028407 0.051733 0.023169 0.050113 0.075660 -0.049777 0.026576 -0.044659 -0.180108 -0.143786 -0.086751 -0.053406 0.140157 7.508422 9.470723 1.050664 -0.408376 4.288309 1.276137 8.766235 0.018677 45 C 2.942013 0.628442 8.198595 0.529343 20.737338 0.21554794E+03 0.42928108E+04 6.713233 5.040810 0.537213 2.231931 0.999624 22.053369 60.189406 0.695697 0.442067 -1.038519 -0.066533 0.033826 0.008541 0.075126 0.001422 -0.025172 -0.103266 -0.088905 0.098829 -0.085047 -0.050561 0.135608 7.647224 8.192046 0.617918 1.033665 7.437346 3.745295 7.312280 0.018891 46 C 7.290196 6.418313 6.639843 0.540098 20.587151 0.22101860E+03 0.44400203E+04 6.765941 5.165854 0.264910 2.143370 0.999786 22.234098 61.423017 0.673385 0.452779 -1.029859 0.023299 0.050860 -0.041436 0.069617 -0.006644 -0.033317 0.096877 -0.088884 0.153902 -0.085988 -0.051572 0.137560 7.591611 9.619259 -0.624985 1.603810 6.681984 -2.850935 6.473588 0.018780 47 C 10.015408 -0.071270 10.583846 0.528924 19.232845 0.20955535E+03 0.41571025E+04 6.441415 5.023366 0.382003 2.184057 0.999902 22.088044 60.782239 0.683742 0.451567 -1.029794 0.000635 0.044392 -0.047382 0.064932 -0.007236 0.025652 -0.021817 0.182602 -0.192476 -0.084687 -0.042689 0.127376 7.124079 3.946874 -0.232601 -0.665286 8.522181 1.735092 8.903182 0.021212 48 C 9.110718 2.632255 6.956239 0.546039 21.177103 0.22846264E+03 0.46287779E+04 6.899775 5.259062 0.306619 2.155697 0.999810 22.423869 62.257423 0.665920 0.453976 -1.028946 0.055245 0.026904 0.044024 0.075590 -0.000506 -0.091564 0.000146 0.137286 0.092634 -0.084084 -0.050200 0.134284 7.791608 5.373996 -0.185558 1.668037 12.036446 -0.287795 5.964383 0.019860 49 C 6.389559 10.995710 2.767457 0.530767 19.482032 0.21079665E+03 0.41750678E+04 6.436693 4.987400 0.585946 2.251107 0.999551 21.879949 59.561312 0.698860 0.442503 -1.038210 -0.044059 -0.030284 -0.040862 0.067290 -0.061414 -0.069839 0.060932 0.092738 -0.082843 -0.091276 -0.048359 0.139635 7.163262 5.442394 1.041124 1.699607 8.040344 -2.428638 8.007049 0.016236 50 C 6.891038 1.705277 9.980982 0.537223 20.383531 0.22808450E+03 0.46210968E+04 6.752525 5.255977 0.314522 2.160802 0.999749 22.379069 62.216150 0.665602 0.454195 -1.028401 -0.051735 0.023153 0.050100 0.075648 0.049794 -0.026546 -0.044669 -0.180118 -0.143773 -0.086733 -0.053435 0.140168 7.508259 9.470479 -1.050606 0.408445 4.288238 1.276088 8.766059 0.018667 51 C 2.123437 6.681090 0.753990 0.529392 20.736883 0.21554235E+03 0.42926792E+04 6.713203 5.040792 0.537141 2.231918 0.999624 22.052998 60.188586 0.695687 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0.46286723E+04 6.899670 5.259013 0.306656 2.155714 0.999810 22.423534 62.256074 0.665925 0.453975 -1.028948 -0.055226 0.026909 0.044054 0.075596 0.000500 0.091560 0.000153 0.137328 0.092661 -0.084110 -0.050183 0.134293 7.791459 5.373915 0.185567 -1.667996 12.036166 -0.287821 5.964296 0.019855 55 C 1.324109 6.317442 4.677148 0.530726 19.482913 0.21080699E+03 0.41753282E+04 6.436864 4.987503 0.585916 2.251078 0.999551 21.880765 59.564126 0.698856 0.442499 -1.038211 -0.044062 0.030279 0.040860 0.067289 0.061418 0.069832 0.060935 0.092729 -0.082826 -0.091274 -0.048357 0.139631 7.163468 5.442545 -1.041155 -1.699679 8.040566 -2.428719 8.007293 0.016242 56 C 1.825588 3.502580 12.352833 0.537199 20.384169 0.22809142E+03 0.46212717E+04 6.752621 5.256023 0.314552 2.160796 0.999749 22.379649 62.217983 0.665605 0.454189 -1.028404 -0.051739 -0.023163 -0.050114 0.075663 -0.049782 0.026575 -0.044662 -0.180124 -0.143766 -0.086758 -0.053407 0.140165 7.508382 9.470651 1.050653 -0.408373 4.288295 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-0.046403 0.002987 -0.020957 0.051004 -0.067527 0.046949 0.040300 -0.006794 0.076588 -0.108813 0.051509 0.057303 8.933672 10.804392 -2.751315 3.809490 7.359490 -3.024806 8.637132 0.050911 104 O 1.124530 5.539895 5.605490 -0.502737 31.607429 0.43134771E+03 0.97921537E+04 7.827079 6.336306 0.430153 2.202362 0.998196 26.162535 66.347715 0.773000 0.349041 -1.149570 -0.010567 0.037749 -0.033416 0.051510 0.071780 0.042774 -0.043713 0.020607 0.092485 -0.113726 0.053451 0.060275 8.841678 5.606942 0.854924 -1.761268 9.041664 -5.037737 11.876429 0.045230 105 O 0.778661 7.449919 4.510537 -0.556986 40.086406 0.64597383E+03 0.16272251E+05 9.321812 7.937082 -0.160395 2.000950 0.993903 28.170414 76.013636 0.664868 0.365711 -1.132752 0.019043 -0.055774 0.022372 0.063039 -0.003049 0.054151 0.001183 -0.045766 -0.168852 -0.087843 0.036485 0.051357 10.179779 8.701946 -3.132570 -0.492399 13.691752 -2.658103 8.145638 0.081770 106 O 0.739657 3.315382 12.922494 -0.513163 32.195230 0.46350842E+03 0.10721402E+05 7.967004 6.601624 0.518228 2.233266 0.997988 26.457467 67.898876 0.750995 0.352594 -1.145777 0.039341 -0.004992 -0.036638 0.053990 -0.007568 -0.045304 -0.046698 0.000126 -0.218764 -0.104626 0.044026 0.060600 8.840361 14.403587 1.418207 -2.136256 5.251915 0.156958 6.865582 0.051513 107 O 7.988012 11.254877 7.394875 -0.506757 35.405507 0.49234196E+03 0.11567311E+05 8.545332 6.862623 0.395089 2.193919 0.996921 26.618052 68.959276 0.726768 0.358711 -1.140285 -0.019899 -0.040053 -0.020457 0.049180 0.057518 0.041683 -0.034574 -0.055134 0.059108 -0.098164 0.041008 0.057155 9.717437 10.551799 3.457521 3.275398 9.389074 4.222402 9.211440 0.047040 108 O 1.067696 7.410108 8.001759 -0.506340 35.307153 0.46979963E+03 0.10913761E+05 8.523863 6.680040 0.423131 2.202545 0.997703 26.468065 68.279492 0.740231 0.356186 -1.141814 -0.015620 0.045377 -0.006714 0.048458 -0.007562 -0.083081 -0.006709 -0.041939 -0.076321 -0.101118 0.034400 0.066718 9.844218 5.727456 0.069914 0.302812 18.158058 -1.130271 5.647139 0.048407 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 60.001102 The total net atomic charge of the unit cell is 0.000005 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= 39492 The rms potential error without charges in kcal/mol is= 2.80119 The rms potential error with partial charges in kcal/mol is= 0.79467 The RRMSE value at monopole order= 0.28369 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.78012 The RRMSE value at monopole order with cloud penetration is= 0.27850 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74279 The RRMSE value at dipole order= 0.26517 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72340 The RRMSE value at dipole order with cloud penetration= 0.25825 ****************************************************** 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.