76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.635500 0.000000 0.000000 }, { 0.000000 13.996700 0.000000 }, { -1.524388 0.000000 14.091789 }] Mn 6.222028 10.993008 0.094415 0.998121 Mn 1.053209 12.367484 4.782753 0.953864 Mn 2.651278 3.994658 6.951480 1.000859 Mn 7.820097 5.369134 2.263141 0.953163 Mn 1.889084 3.003692 13.997374 1.000002 Mn 7.057903 1.629216 9.309036 0.954080 Mn 5.459834 10.002042 7.140309 1.001230 Mn 0.291015 8.627566 11.828648 0.953085 Nb 2.187173 13.303863 9.950212 0.764333 Nb 5.161745 6.305513 11.187471 0.764396 Nb 5.923939 0.692837 4.141577 0.764359 Nb 2.949367 7.691187 2.904318 0.764408 C 3.315296 12.252711 11.582041 0.040111 C 1.606237 12.667014 7.882947 0.001470 C 0.041075 -0.012597 10.041809 -0.001675 C 4.463097 9.086658 1.986942 0.027114 C 4.286231 0.114773 9.999533 0.018451 C 6.169855 13.257674 2.429424 -0.005173 C 5.225393 8.209065 12.362726 -0.021966 C 1.103832 11.485692 10.701305 -0.013953 C 4.033622 5.254361 9.555642 0.040577 C 5.742681 5.668664 13.254737 0.001424 C 7.307843 6.985753 11.095875 -0.001939 C 4.410209 2.088308 5.058952 0.027552 C 3.062687 7.113123 11.138150 0.018239 C 2.703451 6.259324 4.616470 -0.004563 C 2.123525 1.210715 8.774957 -0.021519 C 6.245086 4.487342 10.436379 -0.013692 C 4.795816 1.743989 2.509748 0.040463 C 6.504875 1.329687 6.208842 0.001519 C 8.070037 0.012597 4.049980 -0.001713 C 3.648015 4.910042 12.104847 0.027412 C 3.824881 13.881927 4.092256 0.018408 C 1.941257 0.739026 11.662365 -0.004762 C 2.885719 5.787635 1.729063 -0.021622 C 7.007280 2.511008 3.390484 -0.013926 C 4.077490 8.742339 4.536147 0.040673 C 2.368431 8.328036 0.837052 0.001383 C 0.803269 7.010947 2.995914 -0.001932 C 3.700903 11.908392 9.032837 0.027654 C 5.048425 6.883577 2.953639 0.018258 C 5.407661 7.737376 9.475319 -0.004452 C 5.987587 12.785985 5.316832 -0.021408 C 1.866026 9.509358 3.655410 -0.013711 N 1.325413 12.391279 6.809152 -0.344291 N 3.876357 11.743231 12.434595 -0.352742 N -1.041303 0.366714 10.071402 -0.346405 N 5.252145 9.757100 1.497957 -0.346523 N 5.340116 0.562667 9.930484 -0.336895 N 6.290639 12.548042 1.544460 -0.350628 N 5.248943 9.163639 12.991220 -0.342856 N 0.616288 10.539515 11.119831 -0.341910 N 7.547893 5.392929 0.236742 -0.344117 N 3.472561 4.744881 8.703089 -0.353294 N 8.390221 7.365064 11.066282 -0.346254 N 3.621161 2.758750 5.547937 -0.347025 N 2.008802 7.561017 11.207200 -0.336730 N 2.582667 5.549692 5.501434 -0.351250 N 2.099975 2.165289 8.146463 -0.343431 N 6.732630 3.541165 10.017853 -0.342156 N 6.785699 1.605421 7.282637 -0.344318 N 4.234755 2.253469 1.657194 -0.353090 N 9.152415 13.629986 4.020387 -0.346368 N 2.858967 4.239600 12.593832 -0.346869 N 2.770996 13.434033 4.161305 -0.336841 N 1.820473 1.448658 12.547329 -0.351012 N 2.862169 4.833061 1.100569 -0.343252 N 7.494824 3.457185 2.971958 -0.341953 N 0.563219 8.603771 13.855047 -0.344061 N 4.638551 9.251819 5.388700 -0.353361 N -0.279109 6.631636 3.025507 -0.346249 N 4.489951 11.237950 8.543852 -0.347093 N 6.102310 6.435683 2.884589 -0.336742 N 5.528445 8.447008 8.590355 -0.351310 N 6.011137 11.831411 5.945326 -0.343478 N 1.378482 10.455535 4.073936 -0.342097 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 6.222028 10.993008 0.094415 0.998121 173.999460 0.33864317E+04 0.12397989E+06 23.679359 18.057191 0.444701 1.923694 0.999610 53.355785 152.155008 0.463349 0.361068 -1.183117 0.051627 0.003965 -0.000387 0.051781 0.017250 0.022695 -0.031321 0.365239 -0.408968 -0.160538 -0.092218 0.252757 28.156445 15.625458 0.060984 -0.507004 31.208407 4.345033 37.635469 4.848641 2 Mn 1.053209 12.367484 4.782753 0.953864 170.867020 0.36015597E+04 0.13406295E+06 23.329761 18.572574 0.400122 1.899026 0.999768 55.055705 158.934199 0.458145 0.359157 -1.183264 -0.019631 -0.000263 -0.005339 0.020346 0.013506 -0.008356 0.028178 0.087950 -0.038149 -0.058294 0.005637 0.052657 26.900174 30.074638 -4.233626 1.597776 26.597547 3.233071 24.028338 4.778571 3 Mn 2.651278 3.994658 6.951480 1.000859 173.648879 0.33777245E+04 0.12357507E+06 23.644128 18.030026 0.447622 1.924910 0.999608 53.310896 151.948105 0.463874 0.360911 -1.183308 -0.051810 0.004037 0.000374 0.051968 -0.017331 0.022706 0.031447 0.365869 -0.409478 -0.160852 -0.092310 0.253162 28.115294 15.603105 -0.060814 -0.506094 31.161739 -4.336596 37.581039 4.852172 4 Mn 7.820097 5.369134 2.263141 0.953163 170.948493 0.36037666E+04 0.13416823E+06 23.338630 18.579613 0.399314 1.898701 0.999768 55.067890 158.993054 0.458000 0.359210 -1.183198 0.019612 -0.000199 0.005257 0.020306 -0.013441 -0.008371 -0.028217 0.087778 -0.038611 -0.058248 0.005613 0.052635 26.910482 30.087649 4.235824 1.598057 26.608054 -3.234552 24.035742 4.778727 5 Mn 1.889084 3.003692 13.997374 1.000002 173.751158 0.33803602E+04 0.12369740E+06 23.654278 18.038155 0.446776 1.924545 0.999609 53.324797 152.010777 0.463720 0.360955 -1.183255 -0.051699 -0.004019 0.000386 0.051856 0.017311 0.022705 -0.031397 0.365596 -0.409490 -0.160760 -0.092266 0.253026 28.126816 15.609714 0.060868 -0.506514 31.175004 4.338461 37.595730 4.851066 6 Mn 7.057903 1.629216 9.309036 0.954080 170.847578 0.36009855E+04 0.13403559E+06 23.327606 18.570714 0.400360 1.899119 0.999768 55.052652 158.919342 0.458184 0.359143 -1.183282 0.019625 0.000259 0.005311 0.020333 0.013493 -0.008383 0.028136 0.087865 -0.038255 -0.058227 0.005592 0.052635 26.897849 30.071590 -4.233361 1.597395 26.595796 3.232949 24.026163 4.777846 7 Mn 5.459834 10.002042 7.140309 1.001230 173.600994 0.33765852E+04 0.12352206E+06 23.639282 18.026443 0.448012 1.925069 0.999608 53.305093 151.920938 0.463944 0.360889 -1.183334 0.051836 -0.004042 -0.000370 0.051994 -0.017338 0.022707 0.031453 0.365931 -0.409416 -0.160858 -0.092324 0.253183 28.109478 15.600094 -0.060827 -0.505899 31.154942 -4.335092 37.573398 4.852644 8 Mn 0.291015 8.627566 11.828648 0.953085 170.948858 0.36038011E+04 0.13417008E+06 23.338942 18.579930 0.399233 1.898683 0.999768 55.067510 158.993261 0.457986 0.359218 -1.183189 -0.019648 0.000279 -0.005237 0.020336 -0.013467 -0.008383 -0.028129 0.087991 -0.038777 -0.058245 0.005470 0.052775 26.910843 30.088763 4.236049 1.598124 26.608193 -3.234236 24.035573 4.778881 9 Nb 2.187173 13.303863 9.950212 0.764333 215.240735 0.31353475E+04 0.11266387E+06 29.678473 19.499629 3.666216 2.599476 0.999315 99.894708 282.763044 0.374808 0.454777 -1.116146 -0.029710 0.012914 -0.012409 0.034691 0.013944 0.012785 -0.006067 0.014635 0.017981 -0.023716 0.004552 0.019164 37.975542 37.503553 -3.598076 0.834361 39.836995 -2.348448 36.586077 0.574356 10 Nb 5.161745 6.305513 11.187471 0.764396 215.240052 0.31352693E+04 0.11266027E+06 29.678415 19.499353 3.666186 2.599478 0.999315 99.892959 282.756421 0.374812 0.454775 -1.116148 0.029679 0.013041 0.012678 0.034809 -0.013963 0.012705 0.006098 0.014669 0.017828 -0.023705 0.004614 0.019092 37.975888 37.505730 3.599206 0.834612 39.836986 2.349423 36.584949 0.574409 11 Nb 5.923939 0.692837 4.141577 0.764359 215.239397 0.31352937E+04 0.11266141E+06 29.678344 19.499435 3.666233 2.599484 0.999315 99.894248 282.760777 0.374811 0.454776 -1.116148 0.029728 -0.012986 0.012388 0.034725 0.013971 0.012760 -0.006020 0.014601 0.017897 -0.023688 0.004536 0.019152 37.975513 37.503232 -3.598316 0.833772 39.837133 -2.346484 36.586174 0.574407 12 Nb 2.949367 7.691187 2.904318 0.764408 215.238226 0.31352864E+04 0.11266092E+06 29.678112 19.499329 3.666194 2.599484 0.999315 99.892478 282.754091 0.374815 0.454772 -1.116152 -0.029661 -0.012950 -0.012673 0.034757 -0.013976 0.012666 0.006061 0.014657 0.017774 -0.023671 0.004606 0.019065 37.975213 37.505235 3.599366 0.834436 39.836041 2.348100 36.584364 0.574403 13 C 3.315296 12.252711 11.582041 0.040111 40.903031 0.53395348E+03 0.13114851E+05 10.306052 7.907303 0.421967 2.089743 0.999843 29.452360 84.417688 0.567887 0.439121 -1.058201 0.041309 -0.050457 0.032410 0.072820 0.075222 -0.117385 0.104311 -0.014154 -0.234330 -0.215707 0.100978 0.114729 11.811429 9.102724 -2.189356 3.970338 10.628551 -5.270557 15.703012 0.039166 14 C 1.606237 12.667014 7.882947 0.001470 40.794098 0.55426040E+03 0.13735687E+05 10.208296 8.016364 0.432342 2.077608 0.999739 30.291365 87.095460 0.568457 0.434783 -1.061261 -0.003057 -0.021052 -0.076016 0.078936 -0.028215 -0.063207 -0.063968 -0.005104 -0.529228 -0.206729 0.090054 0.116675 11.406525 7.951522 0.366212 3.021244 7.598205 2.688955 18.669846 0.057964 15 C 0.041075 -0.012597 10.041809 -0.001675 44.851869 0.57052019E+03 0.14247998E+05 10.958100 8.163832 0.389939 2.063297 0.999859 30.512061 88.205891 0.559854 0.438075 -1.058757 -0.060978 0.019787 0.021480 0.067611 0.115813 -0.002132 -0.001985 -0.227742 0.296860 -0.211898 0.098471 0.113428 12.946330 22.161110 -4.642905 0.921278 9.200954 -0.284061 7.476926 0.041142 16 C 4.463097 9.086658 1.986942 0.027114 38.173876 0.53238516E+03 0.13054062E+05 9.795245 7.858993 0.477301 2.107378 0.999863 29.455144 84.087162 0.574179 0.435050 -1.061696 0.060058 0.031018 -0.018178 0.069997 -0.120935 0.109028 0.073837 -0.030279 0.155717 -0.212553 0.088114 0.124439 10.808977 10.851226 4.208483 -3.073103 11.340537 -3.429893 10.235169 0.036966 17 C 4.286231 0.114773 9.999533 0.018451 39.143939 0.54042990E+03 0.13294454E+05 9.935038 7.904255 0.497219 2.108850 0.999894 29.646421 84.632651 0.574330 0.433525 -1.063160 0.065851 0.005272 0.005055 0.066255 -0.114145 0.018647 0.002520 -0.236268 0.270926 -0.210530 0.090656 0.119873 11.080674 16.149066 4.739465 -1.303730 10.004595 -0.656249 7.088360 0.038852 18 C 6.169855 13.257674 2.429424 -0.005173 43.235970 0.55861830E+03 0.13878024E+05 10.668117 8.071445 0.382698 2.062275 0.999845 30.424504 87.735460 0.563735 0.437339 -1.059156 0.010976 -0.058570 -0.047251 0.076050 0.017303 0.042119 -0.151092 0.137260 -0.245355 -0.214083 0.091071 0.123012 12.354756 7.497167 -0.458875 -0.164105 13.491980 7.414747 16.075120 0.040786 19 C 5.225393 8.209065 12.362726 -0.021966 40.908659 0.57807347E+03 0.14498051E+05 10.336481 8.247501 0.396877 2.068062 0.999918 30.693407 89.197170 0.553460 0.441258 -1.055830 0.001559 0.054723 0.028056 0.061516 -0.019929 -0.003727 -0.146559 0.219031 0.027687 -0.212558 0.098367 0.114191 11.522560 7.636242 -0.928631 -0.499897 15.966130 5.598896 10.965307 0.023190 20 C 1.103832 11.485692 10.701305 -0.013953 43.736835 0.56356657E+03 0.14024311E+05 10.694415 8.069545 0.379603 2.055191 0.999671 30.681320 88.394292 0.568049 0.433295 -1.062190 -0.034860 -0.059004 0.036447 0.077621 -0.115529 0.058350 0.086187 0.182010 0.136296 -0.211235 0.082278 0.128957 12.409269 9.918213 4.799908 -1.834262 18.167472 -5.241009 9.142123 0.059872 21 C 4.033622 5.254361 9.555642 0.040577 40.897707 0.53386436E+03 0.13112344E+05 10.305892 7.907143 0.420958 2.089462 0.999842 29.449923 84.414498 0.567828 0.439177 -1.058149 -0.041507 -0.050568 -0.032507 0.073052 -0.075256 -0.117428 -0.104357 -0.014173 -0.234467 -0.215800 0.101016 0.114785 11.811294 9.102649 2.189337 3.970174 10.628617 5.270475 15.702616 0.039194 22 C 5.742681 5.668664 13.254737 0.001424 40.792037 0.55423200E+03 0.13734746E+05 10.207879 8.016116 0.432450 2.077659 0.999739 30.290278 87.090315 0.568472 0.434778 -1.061268 0.003012 -0.020935 0.075993 0.078882 0.028224 -0.063192 0.063958 -0.005056 -0.529202 -0.206712 0.090037 0.116675 11.406036 7.951198 -0.366200 3.021062 7.597912 -2.688900 18.668997 0.057951 23 C 7.307843 6.985753 11.095875 -0.001939 44.866027 0.57072644E+03 0.14254559E+05 10.960692 8.165535 0.389683 2.063168 0.999859 30.517289 88.227832 0.559768 0.438099 -1.058733 0.060892 0.019874 -0.021307 0.067504 -0.115786 -0.002090 0.001994 -0.227788 0.296800 -0.211885 0.098454 0.113430 12.949648 22.167318 4.644294 0.921620 9.203077 0.284168 7.478548 0.041197 24 C 4.410209 2.088308 5.058952 0.027552 38.167182 0.53227171E+03 0.13050768E+05 9.794706 7.858592 0.476520 2.107182 0.999863 29.451834 84.079915 0.574138 0.435098 -1.061652 -0.060211 0.031184 0.018148 0.070194 0.120980 0.109089 -0.073891 -0.030227 0.155676 -0.212648 0.088151 0.124497 10.808369 10.850671 -4.208128 -3.072812 11.339855 3.429534 10.234582 0.037010 25 C 3.062687 7.113123 11.138150 0.018239 39.148489 0.54050297E+03 0.13296663E+05 9.935648 7.904661 0.497478 2.108904 0.999894 29.648594 84.639374 0.574330 0.433511 -1.063171 -0.065741 0.005306 -0.004866 0.066134 0.114115 0.018637 -0.002508 -0.236270 0.270880 -0.210500 0.090637 0.119863 11.081449 16.150399 -4.739854 -1.303823 10.005169 0.656331 7.088780 0.038892 26 C 2.703451 6.259324 4.616470 -0.004563 43.213492 0.55827613E+03 0.13867418E+05 10.664620 8.069074 0.382432 2.062297 0.999845 30.415341 87.702762 0.563806 0.437350 -1.059148 -0.011027 -0.058736 0.047372 0.076260 -0.017287 0.042125 0.151145 0.137362 -0.245334 -0.214150 0.091080 0.123070 12.350423 7.495014 0.458654 -0.163962 13.487039 -7.411451 16.069216 0.040841 27 C 2.123525 1.210715 8.774957 -0.021519 40.896105 0.57786128E+03 0.14491516E+05 10.334739 8.246254 0.396468 2.068002 0.999917 30.688026 89.180145 0.553471 0.441287 -1.055805 -0.001573 0.054898 -0.028105 0.061694 0.019936 -0.003690 0.146613 0.219059 0.027769 -0.212617 0.098361 0.114255 11.520457 7.635000 0.928417 -0.499751 15.963152 -5.597457 10.963220 0.023218 28 C 6.245086 4.487342 10.436379 -0.013692 43.728574 0.56343467E+03 0.14020215E+05 10.693112 8.068606 0.379563 2.055217 0.999670 30.677941 88.382135 0.568081 0.433296 -1.062189 0.034985 -0.059092 -0.036355 0.077702 0.115538 0.058379 -0.086194 0.182069 0.136274 -0.211267 0.082268 0.129000 12.407702 9.916986 -4.799074 -1.833908 18.165083 5.240228 9.141037 0.059865 29 C 4.795816 1.743989 2.509748 0.040463 40.895723 0.53384090E+03 0.13111536E+05 10.305358 7.906844 0.421284 2.089581 0.999842 29.448999 84.409257 0.567857 0.439163 -1.058164 -0.041374 0.050488 -0.032515 0.072925 0.075232 -0.117413 0.104354 -0.014198 -0.234432 -0.215773 0.101020 0.114753 11.810569 9.102182 -2.189219 3.969887 10.628012 -5.270020 15.701512 0.039171 30 C 6.504875 1.329687 6.208842 0.001519 40.792101 0.55422500E+03 0.13734576E+05 10.207947 8.016084 0.432388 2.077632 0.999739 30.290439 87.091771 0.568470 0.434780 -1.061264 0.003058 0.021076 0.076028 0.078954 -0.028222 -0.063203 -0.063968 -0.005085 -0.529256 -0.206736 0.090052 0.116684 11.406162 7.951242 0.366197 3.021094 7.597956 2.688908 18.669289 0.057937 31 C 8.070037 0.012597 4.049980 -0.001713 44.853762 0.57054963E+03 0.14248935E+05 10.958464 8.164091 0.389861 2.063268 0.999859 30.512708 88.208731 0.559840 0.438080 -1.058752 0.060938 -0.019847 -0.021524 0.067606 0.115796 -0.002110 -0.001966 -0.227771 0.296845 -0.211894 0.098475 0.113419 12.946773 22.161906 -4.643018 0.921521 9.201217 -0.284086 7.477197 0.041159 32 C 3.648015 4.910042 12.104847 0.027412 38.168474 0.53229440E+03 0.13051406E+05 9.794747 7.858630 0.476784 2.107256 0.999863 29.452515 84.080912 0.574153 0.435084 -1.061665 -0.060173 -0.031077 0.018201 0.070127 -0.120955 0.109063 0.073886 -0.030282 0.155709 -0.212616 0.088150 0.124466 10.808406 10.850716 4.208139 -3.072825 11.339861 -3.429540 10.234640 0.036989 33 C 3.824881 13.881927 4.092256 0.018408 39.144693 0.54044310E+03 0.13294840E+05 9.935108 7.904311 0.497309 2.108874 0.999894 29.646751 84.633362 0.574333 0.433520 -1.063164 -0.065808 -0.005322 -0.005044 0.066216 -0.114136 0.018624 0.002560 -0.236269 0.270915 -0.210521 0.090667 0.119855 11.080756 16.149211 4.739463 -1.303859 10.004630 -0.656269 7.088427 0.038869 34 C 1.941257 0.739026 11.662365 -0.004762 43.217519 0.55834192E+03 0.13869409E+05 10.665157 8.069480 0.382585 2.062328 0.999845 30.416964 87.707499 0.563802 0.437343 -1.059156 -0.010965 0.058591 0.047393 0.076153 0.017300 0.042118 -0.151139 0.137301 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0.016124 0.046903 0.033226 0.059699 -0.022261 -0.009166 -0.112377 0.144373 0.052066 -0.156930 0.065258 0.091673 10.526198 6.716652 -1.619875 -1.000009 14.857449 5.354771 10.004493 0.053638 68 N 7.494824 3.457185 2.971958 -0.341953 41.474264 0.52162278E+03 0.12602386E+05 9.862431 7.421973 0.227382 2.072810 0.997669 29.354589 80.592302 0.640172 0.396017 -1.097521 -0.016238 -0.038881 0.008354 0.042955 -0.082649 0.038590 0.064574 0.097526 0.117486 -0.146081 0.069426 0.076655 11.451912 8.256471 4.280374 -1.811814 17.766705 -5.289773 8.332558 0.064940 69 N 0.563219 8.603771 13.855047 -0.344061 38.826743 0.51857863E+03 0.12509833E+05 9.407931 7.400285 0.319940 2.104930 0.998126 29.211740 80.124887 0.641144 0.396017 -1.097581 0.018713 -0.000807 0.034897 0.039606 0.018888 -0.048694 0.050201 -0.008504 -0.343576 -0.141685 0.063979 0.077706 10.465828 6.865350 -0.479552 2.568409 6.432013 -2.360079 18.100120 0.057288 70 N 4.638551 9.251819 5.388700 -0.353361 40.841078 0.52481154E+03 0.12675634E+05 9.724282 7.419498 0.396635 2.135201 0.998913 29.096730 79.398267 0.644708 0.393348 -1.101384 -0.010635 0.005154 -0.043730 0.045299 -0.045126 -0.083778 -0.075173 -0.027960 -0.127901 -0.146922 0.064789 0.082133 11.152737 7.876241 2.501054 4.298136 9.702186 5.346748 15.879784 0.042919 71 N -0.279109 6.631636 3.025507 -0.346249 41.293968 0.51707875E+03 0.12453512E+05 9.840030 7.363510 0.338742 2.109308 0.998671 29.363082 80.240905 0.646735 0.393228 -1.100503 0.027595 0.042377 0.026473 0.057080 -0.070901 0.014742 0.002180 -0.162953 0.204655 -0.143121 0.067665 0.075456 11.641527 20.189665 5.045352 1.613581 8.238935 0.722822 6.495982 0.039790 72 N 4.489951 11.237950 8.543852 -0.347093 37.956218 0.52844562E+03 0.12787390E+05 9.270771 7.463035 0.358507 2.121454 0.998996 29.153406 79.667187 0.640417 0.395241 -1.099895 -0.010156 0.025726 0.037700 0.046757 0.090844 0.065066 -0.058688 -0.054835 0.118353 -0.154008 0.069215 0.084793 10.178096 9.466862 -4.195775 -3.596353 11.150664 3.670303 9.916761 0.064101 73 N 6.102310 6.435683 2.884589 -0.336742 38.291818 0.52045080E+03 0.12550011E+05 9.333267 7.407947 0.288858 2.100562 0.998661 29.078484 79.406136 0.642383 0.395410 -1.099428 -0.026954 0.025560 0.008863 0.038189 0.075282 0.005309 -0.000732 -0.164433 0.191314 -0.143493 0.063805 0.079688 10.408188 16.025314 -5.066306 -1.671449 8.816919 0.815936 6.382332 0.052979 74 N 5.528445 8.447008 8.590355 -0.351310 42.038761 0.52336471E+03 0.12635089E+05 9.921492 7.393656 0.288527 2.087754 0.999120 29.482406 80.497786 0.647719 0.391693 -1.102273 -0.014853 -0.025480 0.037850 0.047984 -0.019688 0.032176 0.109588 0.079308 -0.166285 -0.151781 0.070329 0.081453 11.619749 6.226157 -0.271333 0.146725 13.429285 -7.725041 15.203806 0.052638 75 N 6.011137 11.831411 5.945326 -0.343478 38.930525 0.53955752E+03 0.13116452E+05 9.432448 7.520158 0.371827 2.110103 0.999453 29.615649 80.956742 0.641033 0.393050 -1.102090 -0.016083 0.046901 -0.033338 0.059747 0.022243 -0.009152 0.112437 0.144425 0.052179 -0.157000 0.065261 0.091740 10.527474 6.717390 1.620225 -1.000196 14.859470 -5.355485 10.005563 0.053668 76 N 1.378482 10.455535 4.073936 -0.342097 41.477043 0.52166904E+03 0.12603743E+05 9.862808 7.422254 0.227721 2.072900 0.997670 29.355953 80.595963 0.640168 0.396011 -1.097528 0.016186 -0.038884 -0.008473 0.042962 0.082653 0.038625 -0.064565 0.097570 0.117517 -0.146104 0.069424 0.076680 11.452370 8.256711 -4.280526 -1.811871 17.767521 5.290087 8.332876 0.064964 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 43.881320 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= 70640 The rms potential error without charges in kcal/mol is= 4.02358 The rms potential error with partial charges in kcal/mol is= 0.68833 The RRMSE value at monopole order= 0.17107 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67982 The RRMSE value at monopole order with cloud penetration is= 0.16896 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63104 The RRMSE value at dipole order= 0.15684 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61783 The RRMSE value at dipole order with cloud penetration= 0.15355 ****************************************************** 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.