178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.633500 0.000000 0.000000 }, { 0.000000 16.796100 0.000000 }, { 0.000000 0.000000 18.157500 }] Mn 5.816750 14.952896 3.347154 0.791156 Mn 5.816750 1.843204 14.810346 0.790858 Mn 5.816750 10.241254 12.425904 0.792755 Mn 5.816750 6.554846 5.731596 0.791358 Mn 5.816750 8.398050 0.000000 0.922901 Mn 5.816750 0.000000 9.078750 0.921804 Cr 5.816750 13.497346 16.359181 0.698155 Cr 5.816750 3.298754 1.798319 0.698157 Cr 5.816750 11.696804 7.280431 0.698203 Cr 5.816750 5.099296 10.877069 0.698190 H 8.308646 13.925647 5.016917 0.092723 H 10.612079 13.955879 5.107705 0.134287 H 10.588812 16.125936 1.761278 0.133723 H 8.290032 16.016761 1.763093 0.103642 H 8.330749 9.667835 16.730321 0.088776 H 10.624876 9.693029 16.681295 0.128452 H 8.308646 2.870453 13.140583 0.092692 H 10.612079 2.840221 13.049795 0.134251 H 10.588812 0.670164 16.396223 0.133660 H 8.290032 0.779339 16.394407 0.103586 H 8.330749 7.128265 1.427180 0.088799 H 10.624876 7.103071 1.476205 0.128475 H 3.324854 11.268503 14.095667 0.092716 H 1.021421 11.238271 14.186455 0.134332 H 1.044688 9.068214 10.840027 0.133808 H 3.343468 9.177389 10.841843 0.103686 H 3.302751 15.526315 7.651571 0.088749 H 1.008624 15.501121 7.602545 0.128411 H 3.324854 5.527597 4.061833 0.092694 H 1.021421 5.557829 3.971045 0.134291 H 1.044688 7.727886 7.317473 0.133733 H 3.343468 7.618711 7.315657 0.103629 H 3.302751 1.269785 10.505930 0.088764 H 1.008624 1.294979 10.554955 0.128435 H 3.324854 2.870453 13.140583 0.092692 H 1.021421 2.840221 13.049795 0.134254 H 1.044688 0.670164 16.396223 0.133661 H 3.343468 0.779339 16.394407 0.103586 H 3.302751 7.128265 1.427180 0.088799 H 1.008624 7.103071 1.476205 0.128478 H 3.324854 13.925647 5.016917 0.092724 H 1.021421 13.955879 5.107705 0.134288 H 1.044688 16.125936 1.761278 0.133721 H 3.343468 16.016761 1.763093 0.103643 H 3.302751 9.667835 16.730321 0.088776 H 1.008624 9.693029 16.681295 0.128455 H 8.308646 5.527597 4.061833 0.092694 H 10.612079 5.557829 3.971045 0.134288 H 10.588812 7.727886 7.317473 0.133730 H 8.290032 7.618711 7.315657 0.103629 H 8.330749 1.269785 10.505930 0.088764 H 10.624876 1.294979 10.554955 0.128443 H 8.308646 11.268503 14.095667 0.092715 H 10.612079 11.238271 14.186455 0.134328 H 10.588812 9.068214 10.840027 0.133801 H 8.290032 9.177389 10.841843 0.103686 H 8.330749 15.526315 7.651571 0.088749 H 10.624876 15.501121 7.602545 0.128419 C 7.897983 13.470472 16.383512 -0.193332 C 8.776312 14.379141 4.350537 0.098066 C 10.167679 14.389219 4.414088 -0.187678 C 10.878486 15.052665 3.433583 0.107065 C 10.150229 15.665722 2.440368 -0.165506 C 8.762352 15.603577 2.449447 0.123657 C 8.790273 9.128680 17.333150 0.114191 C 10.186293 9.153875 17.298650 -0.164666 C 7.897983 3.325628 1.773988 -0.193330 C 8.776312 2.416959 13.806963 0.097998 C 10.167679 2.406881 13.743412 -0.187740 C 10.878486 1.743435 14.723917 0.107020 C 10.150229 1.130378 15.717132 -0.165583 C 8.762352 1.192523 15.708053 0.123592 C 8.790273 7.667420 0.824350 0.114238 C 10.186293 7.642225 0.858850 -0.164625 C 3.735517 11.723678 7.304762 -0.193393 C 2.857188 10.815009 13.429287 0.098176 C 1.465821 10.804931 13.492838 -0.187606 C 0.755014 10.141485 12.512333 0.107135 C 1.483271 9.528428 11.519118 -0.165414 C 2.871148 9.590573 11.528197 0.123823 C 2.843227 16.065470 8.254399 0.114116 C 1.447207 16.040275 8.219900 -0.164728 C 3.735517 5.072422 10.852738 -0.193399 C 2.857188 5.981091 4.728213 0.098072 C 1.465821 5.991169 4.664662 -0.187673 C 0.755014 6.654615 5.645167 0.107084 C 1.483271 7.267672 6.638382 -0.165512 C 2.871148 7.205527 6.629303 0.123706 C 2.843227 0.730630 9.903101 0.114147 C 1.447207 0.755824 9.937600 -0.164707 C 3.735517 3.325628 1.773988 -0.193330 C 2.857188 2.416959 13.806963 0.097999 C 1.465821 2.406881 13.743412 -0.187740 C 0.755014 1.743435 14.723917 0.107024 C 1.483271 1.130378 15.717132 -0.165584 C 2.871148 1.192523 15.708053 0.123592 C 2.843227 7.667420 0.824350 0.114236 C 1.447207 7.642225 0.858850 -0.164625 C 3.735517 13.470472 16.383512 -0.193332 C 2.857188 14.379141 4.350537 0.098067 C 1.465821 14.389219 4.414088 -0.187677 C 0.755014 15.052665 3.433583 0.107060 C 1.483271 15.665722 2.440368 -0.165507 C 2.871148 15.603577 2.449447 0.123657 C 2.843227 9.128680 17.333150 0.114193 C 1.447207 9.153875 17.298650 -0.164665 C 7.897983 5.072422 10.852738 -0.193399 C 8.776312 5.981091 4.728213 0.098072 C 10.167679 5.991169 4.664662 -0.187673 C 10.878486 6.654615 5.645167 0.107078 C 10.150229 7.267672 6.638382 -0.165512 C 8.762352 7.205527 6.629303 0.123705 C 8.790273 0.730630 9.903101 0.114145 C 10.186293 0.755824 9.937600 -0.164706 C 7.897983 11.723678 7.304762 -0.193393 C 8.776312 10.815009 13.429287 0.098176 C 10.167679 10.804931 13.492838 -0.187606 C 10.878486 10.141485 12.512333 0.107123 C 10.150229 9.528428 11.519118 -0.165412 C 8.762352 9.590573 11.528197 0.123823 C 8.790273 16.065470 8.254399 0.114120 C 10.186293 16.040275 8.219900 -0.164728 C 5.816750 14.086889 0.188838 -0.034021 C 5.816750 11.540600 17.011762 0.011878 C 5.816750 12.773434 14.435213 -0.062506 C 5.816750 15.433936 15.697159 -0.034821 C 5.816750 2.709211 17.968662 -0.034109 C 5.816750 5.255500 1.145738 0.011960 C 5.816750 4.022666 3.722287 -0.062750 C 5.816750 1.362164 2.460341 -0.034687 C 5.816750 11.107261 9.267588 -0.033743 C 5.816750 13.653550 7.933012 0.011508 C 5.816750 12.420716 5.356463 -0.062751 C 5.816750 9.760214 6.618409 -0.034790 C 5.816750 5.688839 8.889912 -0.034026 C 5.816750 3.142550 10.224488 0.011600 C 5.816750 4.375384 12.801037 -0.062882 C 5.816750 7.035886 11.539091 -0.034473 C 10.899426 8.398050 0.000000 0.123026 C 0.734074 0.000000 9.078750 0.123037 C 0.734074 8.398050 0.000000 0.123041 C 10.899426 0.000000 9.078750 0.123053 N 9.056680 13.451996 16.425275 -0.338827 N 8.086446 14.975403 3.399084 -0.223683 N 9.056680 3.344104 1.732226 -0.338862 N 8.086446 1.820697 14.758416 -0.223696 N 2.576820 11.742154 7.346525 -0.338986 N 3.547054 10.218747 12.477834 -0.223979 N 2.576820 5.053946 10.810976 -0.338999 N 3.547054 6.577353 5.679666 -0.223719 N 2.576820 3.344104 1.732226 -0.338862 N 3.547054 1.820697 14.758416 -0.223696 N 2.576820 13.451996 16.425275 -0.338827 N 3.547054 14.975403 3.399084 -0.223683 N 9.056680 5.053946 10.810976 -0.338998 N 8.086446 6.577353 5.679666 -0.223719 N 9.056680 11.742154 7.346525 -0.338985 N 8.086446 10.218747 12.477834 -0.223979 N 5.816750 14.352267 1.263762 -0.311060 N 5.816750 10.411902 17.295019 -0.412760 N 5.816750 12.210765 13.414761 -0.341431 N 5.816750 16.502168 15.306772 -0.345471 N 5.816750 2.443833 16.893738 -0.311006 N 5.816750 6.384198 0.862481 -0.412799 N 5.816750 4.585335 4.742739 -0.341159 N 5.816750 0.293932 2.850727 -0.345640 N 5.816750 10.841883 10.342512 -0.311480 N 5.816750 14.782248 8.216269 -0.412513 N 5.816750 12.983385 4.336011 -0.341211 N 5.816750 8.691982 6.228023 -0.345767 N 5.816750 5.954217 7.814988 -0.311236 N 5.816750 2.013852 9.941231 -0.412539 N 5.816750 3.812715 13.821489 -0.341138 N 5.816750 8.104118 11.929477 -0.346174 N 8.088773 8.398050 0.000000 -0.244938 N 3.544727 0.000000 9.078750 -0.244665 N 3.544727 8.398050 0.000000 -0.244939 N 8.088773 0.000000 9.078750 -0.244665 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 5.816750 14.952896 3.347154 0.791156 209.519966 0.44361010E+04 0.17383543E+06 26.555949 20.449408 0.613277 1.920548 0.998976 60.024863 177.376563 0.442158 0.353502 -1.188814 0.000000 -0.003063 0.032538 0.032681 -0.000000 -0.000000 0.025262 -0.156850 0.488529 -0.159847 -0.006759 0.166606 32.599905 37.121931 -0.000001 0.000001 32.265122 -6.676882 28.412662 4.770933 2 Mn 5.816750 1.843204 14.810346 0.790858 209.562216 0.44371750E+04 0.17388923E+06 26.560053 20.452366 0.613078 1.920449 0.998977 60.030101 177.401973 0.442108 0.353518 -1.188792 0.000000 0.003104 -0.032465 0.032613 -0.000000 0.000000 0.025142 -0.156820 0.487847 -0.159718 -0.006633 0.166351 32.605287 37.129440 0.000001 -0.000001 32.269349 -6.677977 28.417073 4.768669 3 Mn 5.816750 10.241254 12.425904 0.792755 209.305621 0.44303752E+04 0.17354865E+06 26.534966 20.433396 0.614728 1.921172 0.998971 59.997580 177.242857 0.442439 0.353404 -1.188939 0.000000 0.003007 0.032617 0.032756 0.000000 -0.000001 -0.025545 -0.156970 0.489613 -0.160087 -0.006952 0.167039 32.574020 37.091428 -0.000000 -0.000000 32.240601 6.670493 28.390032 4.775920 4 Mn 5.816750 6.554846 5.731596 0.791358 209.502802 0.44356154E+04 0.17381061E+06 26.553823 20.447693 0.613463 1.920616 0.998976 60.023469 177.366049 0.442199 0.353481 -1.188838 0.000000 -0.003062 -0.032524 0.032668 -0.000001 0.000002 -0.025310 -0.156898 0.488616 -0.159885 -0.006763 0.166648 32.597346 37.118612 -0.000000 -0.000001 32.262545 6.675821 28.410881 4.772316 5 Mn 5.816750 8.398050 0.000000 0.922901 180.923670 0.36371504E+04 0.13523385E+06 24.344402 18.664324 0.693675 1.986221 0.999060 54.435555 155.220661 0.458656 0.359165 -1.187520 0.000000 0.000007 0.000031 0.000032 -0.000000 -0.000000 0.248295 -0.257824 1.222624 -0.332683 -0.179820 0.512503 29.652013 36.821220 0.000002 -0.000001 35.427256 -8.448382 16.707563 4.824370 6 Mn 5.816750 0.000000 9.078750 0.921804 180.905706 0.36370549E+04 0.13523597E+06 24.350696 18.670643 0.691107 1.985602 0.999061 54.411488 155.179852 0.458315 0.359418 -1.187253 0.000000 0.000005 0.000002 0.000006 0.000000 -0.000000 -0.248975 -0.257132 1.226732 -0.333021 -0.180975 0.513996 29.658172 36.828131 0.000003 0.000003 35.433993 8.449765 16.712392 4.824826 7 Cr 5.816750 13.497346 16.359181 0.698155 154.051627 0.21206279E+04 0.68905359E+05 23.310830 15.480984 2.708302 2.571573 0.998610 57.452729 153.191866 0.444789 0.423803 -1.139292 -0.000000 0.007144 -0.007374 0.010267 0.000000 0.000000 0.000133 -0.004809 0.004102 -0.003088 0.001323 0.001765 30.259955 23.826133 -0.000000 0.000000 36.262797 2.868615 30.690935 2.761295 8 Cr 5.816750 3.298754 1.798319 0.698157 154.051017 0.21205943E+04 0.68904030E+05 23.310863 15.480907 2.708267 2.571568 0.998610 57.452325 153.190782 0.444788 0.423805 -1.139289 0.000000 -0.007118 0.007393 0.010263 -0.000000 0.000000 0.000143 -0.004819 0.004118 -0.003096 0.001322 0.001774 30.260157 23.826171 -0.000000 0.000000 36.262182 2.869553 30.692116 2.761385 9 Cr 5.816750 11.696804 7.280431 0.698203 154.044045 0.21204395E+04 0.68897894E+05 23.310514 15.480528 2.708353 2.571600 0.998611 57.450504 153.185812 0.444784 0.423816 -1.139280 -0.000000 -0.007032 -0.007438 0.010236 -0.000000 0.000000 -0.000141 -0.004856 0.004117 -0.003114 0.001324 0.001790 30.259672 23.826415 0.000000 -0.000000 36.261653 -2.869212 30.690947 2.761420 10 Cr 5.816750 5.099296 10.877069 0.698190 154.045369 0.21204601E+04 0.68898656E+05 23.310556 15.480534 2.708340 2.571600 0.998611 57.450575 153.185560 0.444787 0.423812 -1.139284 0.000000 0.006997 0.007403 0.010186 0.000000 0.000000 -0.000150 -0.004855 0.004138 -0.003117 0.001325 0.001793 30.259780 23.826539 -0.000000 0.000000 36.260263 -2.870450 30.692539 2.761474 11 H 8.308646 13.925647 5.016917 0.092723 1.118574 0.77996521E+01 0.76860157E+02 1.841997 1.674701 -1.194542 2.307528 0.994974 3.775137 10.944077 0.460946 1.348436 -0.692681 -0.019748 -0.029488 0.033100 0.048530 0.000471 -0.003259 -0.011268 0.007953 0.016330 -0.013538 0.000573 0.012965 1.935616 1.962575 0.371223 -0.463715 1.724902 -0.445317 2.119370 0.000474 12 H 10.612079 13.955879 5.107705 0.134287 1.049777 0.75810078E+01 0.73692276E+02 1.735442 1.634211 -0.971846 2.433502 0.998227 3.402416 9.589119 0.476969 1.321054 -0.700817 0.015680 -0.021566 0.024980 0.036537 -0.002220 0.002936 -0.009531 0.012237 0.009718 -0.013259 0.002408 0.010852 1.768679 1.866229 -0.143515 0.276416 1.522433 -0.273971 1.917375 0.000193 13 H 10.588812 16.125936 1.761278 0.133723 0.968893 0.67888398E+01 0.63613590E+02 1.590938 1.504809 -0.797880 2.515518 0.999786 3.157643 8.481171 0.522581 1.250830 -0.716957 0.015398 0.018886 -0.026851 0.036260 0.001514 -0.000509 -0.013130 0.010356 0.013135 -0.015931 0.002885 0.013045 1.617838 1.679519 0.157926 -0.234496 1.446959 -0.307298 1.727035 0.000151 14 H 8.290032 16.016761 1.763093 0.103642 1.072398 0.73739608E+01 0.70832826E+02 1.728578 1.584256 -0.832448 2.488717 0.999334 3.374770 9.302858 0.499564 1.276383 -0.710386 -0.022431 0.022842 -0.039266 0.050663 -0.001230 0.003419 -0.016513 0.007713 0.024771 -0.018299 -0.000888 0.019187 1.812980 1.854308 -0.270460 0.459327 1.599378 -0.355085 1.985255 0.000269 15 H 8.330749 9.667835 16.730321 0.088776 1.188484 0.83222797E+01 0.82682569E+02 1.863080 1.690212 -1.038421 2.378350 0.996947 3.672363 10.412254 0.478920 1.287275 -0.706430 -0.019422 0.032658 -0.028813 0.047686 0.000046 0.003945 -0.015597 -0.001874 0.001599 -0.015562 -0.001068 0.016629 1.953186 1.968982 -0.429159 0.402743 1.870210 -0.525796 2.020366 0.000363 16 H 10.624876 9.693029 16.681295 0.128452 0.990752 0.70030963E+01 0.66704966E+02 1.661384 1.562913 -0.878547 2.472937 0.999184 3.378184 9.409138 0.491617 1.308009 -0.702911 0.016610 0.023350 -0.020053 0.034974 0.002328 -0.002864 -0.012093 0.005616 -0.008551 -0.014245 0.002471 0.011775 1.692004 1.745218 0.183350 -0.242074 1.547446 -0.390108 1.783350 0.000145 17 H 8.308646 2.870453 13.140583 0.092692 1.118574 0.77996891E+01 0.76861126E+02 1.842055 1.674750 -1.194522 2.307534 0.994974 3.775236 10.944646 0.460917 1.348509 -0.692667 -0.019750 0.029490 -0.033097 0.048530 -0.000473 0.003259 -0.011271 0.007957 0.016335 -0.013542 0.000574 0.012968 1.935682 1.962655 -0.371242 0.463738 1.724955 -0.445333 2.119437 0.000464 18 H 10.612079 2.840221 13.049795 0.134251 1.049838 0.75816177E+01 0.73700224E+02 1.735565 1.634321 -0.971896 2.433466 0.998227 3.402623 9.590062 0.476931 1.321125 -0.700803 0.015681 0.021565 -0.024977 0.036535 0.002219 -0.002935 -0.009533 0.012244 0.009721 -0.013265 0.002411 0.010853 1.768806 1.866379 0.143525 -0.276437 1.522531 -0.273995 1.917509 0.000197 19 H 10.588812 0.670164 16.396223 0.133660 0.969012 0.67899099E+01 0.63626263E+02 1.591082 1.504939 -0.797996 2.515439 0.999786 3.157927 8.482171 0.522551 1.250849 -0.716953 0.015401 -0.018879 0.026844 0.036252 -0.001513 0.000508 -0.013129 0.010360 0.013124 -0.015931 0.002889 0.013042 1.617986 1.679687 -0.157942 0.234520 1.447081 -0.307333 1.727190 0.000158 20 H 8.290032 0.779339 16.394407 0.103586 1.072511 0.73748937E+01 0.70843990E+02 1.728696 1.584353 -0.832526 2.488657 0.999333 3.374997 9.303612 0.499550 1.276379 -0.710387 -0.022431 -0.022832 0.039261 0.050654 0.001230 -0.003417 -0.016512 0.007715 0.024759 -0.018298 -0.000885 0.019183 1.813111 1.854454 0.270490 -0.459380 1.599482 -0.355120 1.985397 0.000263 21 H 8.330749 7.128265 1.427180 0.088799 1.188294 0.83206486E+01 0.82662525E+02 1.862919 1.690076 -1.038314 2.378432 0.996949 3.672004 10.411082 0.478925 1.287321 -0.706422 -0.019424 -0.032661 0.028823 0.047695 -0.000046 -0.003947 -0.015596 -0.001879 0.001604 -0.015560 -0.001070 0.016631 1.953011 1.968790 0.429103 -0.402693 1.870052 -0.525736 2.020193 0.000381 22 H 10.624876 7.103071 1.476205 0.128475 0.990614 0.70018470E+01 0.66690031E+02 1.661236 1.562780 -0.878481 2.472998 0.999185 3.377850 9.407966 0.491636 1.308020 -0.702910 0.016610 -0.023354 0.020062 0.034982 -0.002329 0.002866 -0.012091 0.005611 -0.008547 -0.014242 0.002466 0.011776 1.691852 1.745039 -0.183331 0.242047 1.547321 -0.390066 1.783196 0.000135 23 H 3.324854 11.268503 14.095667 0.092716 1.118861 0.78020197E+01 0.76888551E+02 1.842206 1.674870 -1.194872 2.307338 0.994970 3.775593 10.945401 0.460962 1.348300 -0.692706 0.019740 0.029495 0.033092 0.048525 0.000471 0.003262 0.011258 0.007940 0.016325 -0.013524 0.000566 0.012958 1.935843 1.962791 0.371287 0.463803 1.725089 0.445406 2.119649 0.000455 24 H 1.021421 11.238271 14.186455 0.134332 1.049885 0.75818859E+01 0.73702164E+02 1.735463 1.634225 -0.971958 2.433438 0.998226 3.402490 9.589083 0.477007 1.320924 -0.700842 -0.015678 0.021570 0.024970 0.036532 -0.002222 -0.002937 0.009523 0.012230 0.009702 -0.013249 0.002403 0.010846 1.768702 1.866255 -0.143528 -0.276437 1.522446 0.273983 1.917406 0.000194 25 H 1.044688 9.068214 10.840027 0.133808 0.968822 0.67881857E+01 0.63605908E+02 1.590849 1.504725 -0.797736 2.515600 0.999787 3.157457 8.480559 0.522601 1.250812 -0.716960 -0.015394 -0.018891 -0.026848 0.036259 0.001515 0.000510 0.013128 0.010351 0.013136 -0.015927 0.002882 0.013045 1.617746 1.679411 0.157920 0.234489 1.446880 0.307280 1.726946 0.000149 26 H 3.343468 9.177389 10.841843 0.103686 1.072266 0.73728404E+01 0.70819644E+02 1.728470 1.584162 -0.832345 2.488799 0.999335 3.374515 9.302112 0.499564 1.276426 -0.710377 0.022436 -0.022851 -0.039276 0.050677 -0.001235 -0.003426 0.016513 0.007700 0.024785 -0.018294 -0.000900 0.019194 1.812860 1.854168 -0.270438 -0.459291 1.599277 0.355061 1.985135 0.000255 27 H 3.302751 15.526315 7.651571 0.088749 1.188243 0.83201168E+01 0.82654301E+02 1.862730 1.689921 -1.038205 2.378473 0.996952 3.671707 10.409388 0.479000 1.287166 -0.706457 0.019426 -0.032654 -0.028819 0.047688 0.000057 -0.003947 0.015595 -0.001872 0.001578 -0.015566 -0.001058 0.016623 1.952806 1.968593 -0.429040 -0.402632 1.869862 0.525645 2.019963 0.000393 28 H 1.008624 15.501121 7.602545 0.128411 0.990655 0.70022652E+01 0.66695083E+02 1.661295 1.562838 -0.878503 2.472972 0.999184 3.378009 9.408518 0.491621 1.308039 -0.702906 -0.016606 -0.023352 -0.020060 0.034979 0.002327 0.002864 0.012095 0.005614 -0.008551 -0.014247 0.002470 0.011777 1.691910 1.745096 0.183326 0.242042 1.547375 0.390080 1.783257 0.000175 29 H 3.324854 5.527597 4.061833 0.092694 1.118822 0.78017315E+01 0.76885442E+02 1.842215 1.674880 -1.194809 2.307369 0.994970 3.775610 10.945636 0.460941 1.348365 -0.692693 0.019745 -0.029493 -0.033088 0.048523 -0.000470 -0.003261 0.011263 0.007951 0.016324 -0.013532 0.000572 0.012960 1.935856 1.962821 -0.371289 -0.463804 1.725098 0.445400 2.119650 0.000471 30 H 1.021421 5.557829 3.971045 0.134291 1.049964 0.75826362E+01 0.73711462E+02 1.735567 1.634319 -0.972040 2.433382 0.998225 3.402712 9.589916 0.476987 1.320945 -0.700837 -0.015679 -0.021569 -0.024966 0.036529 0.002220 0.002935 0.009525 0.012236 0.009703 -0.013254 0.002408 0.010846 1.768809 1.866379 0.143534 0.276450 1.522530 0.274002 1.917518 0.000171 31 H 1.044688 7.727886 7.317473 0.133733 0.968996 0.67897724E+01 0.63624758E+02 1.591063 1.504920 -0.797903 2.515488 0.999786 3.157883 8.482084 0.522556 1.250843 -0.716953 -0.015396 0.018883 0.026839 0.036248 -0.001513 -0.000507 0.013127 0.010357 0.013123 -0.015927 0.002888 0.013040 1.617966 1.679662 -0.157944 -0.234523 1.447061 0.307332 1.727174 0.000149 32 H 3.343468 7.618711 7.315657 0.103629 1.072431 0.73742471E+01 0.70836648E+02 1.728653 1.584317 -0.832504 2.488694 0.999334 3.374873 9.303377 0.499537 1.276433 -0.710375 0.022437 0.022840 0.039264 0.050663 0.001233 0.003422 0.016511 0.007707 0.024766 -0.018294 -0.000892 0.019186 1.813064 1.854398 0.270482 0.459367 1.599440 0.355111 1.985352 0.000273 33 H 3.302751 1.269785 10.505930 0.088764 1.188116 0.83190210E+01 0.82640816E+02 1.862620 1.689829 -1.038132 2.378528 0.996954 3.671463 10.408583 0.479004 1.287195 -0.706452 0.019426 0.032657 0.028825 0.047694 -0.000057 0.003949 0.015594 -0.001875 0.001584 -0.015564 -0.001060 0.016624 1.952687 1.968461 0.429001 0.402598 1.869753 0.525605 2.019846 0.000393 34 H 1.008624 1.294979 10.554955 0.128435 0.990547 0.70013004E+01 0.66683627E+02 1.661186 1.562741 -0.878436 2.473024 0.999185 3.377761 9.407681 0.491631 1.308056 -0.702904 -0.016606 0.023355 0.020067 0.034984 -0.002328 -0.002866 0.012094 0.005610 -0.008547 -0.014245 0.002467 0.011777 1.691797 1.744966 -0.183310 -0.242020 1.547283 0.390048 1.783143 0.000179 35 H 3.324854 2.870453 13.140583 0.092692 1.118573 0.77996817E+01 0.76861033E+02 1.842054 1.674749 -1.194521 2.307535 0.994974 3.775234 10.944638 0.460917 1.348509 -0.692667 0.019750 0.029490 -0.033097 0.048530 0.000473 -0.003259 -0.011271 0.007957 0.016335 -0.013542 0.000574 0.012968 1.935681 1.962654 0.371241 -0.463737 1.724954 -0.445333 2.119436 0.000464 36 H 1.021421 2.840221 13.049795 0.134254 1.049834 0.75815754E+01 0.73699709E+02 1.735559 1.634316 -0.971890 2.433469 0.998227 3.402614 9.590029 0.476932 1.321124 -0.700803 -0.015681 0.021565 -0.024976 0.036535 -0.002218 0.002935 -0.009533 0.012244 0.009721 -0.013265 0.002411 0.010853 1.768800 1.866372 -0.143524 0.276435 1.522526 -0.273994 1.917502 0.000197 37 H 1.044688 0.670164 16.396223 0.133661 0.969011 0.67899042E+01 0.63626195E+02 1.591081 1.504938 -0.797995 2.515440 0.999786 3.157926 8.482166 0.522551 1.250849 -0.716953 -0.015401 -0.018879 0.026844 0.036252 0.001513 -0.000508 -0.013129 0.010360 0.013124 -0.015931 0.002889 0.013042 1.617985 1.679686 0.157942 -0.234519 1.447079 -0.307333 1.727189 0.000158 38 H 3.343468 0.779339 16.394407 0.103586 1.072511 0.73748974E+01 0.70844036E+02 1.728696 1.584354 -0.832526 2.488657 0.999333 3.374998 9.303616 0.499550 1.276379 -0.710387 0.022431 -0.022832 0.039261 0.050654 -0.001230 0.003417 -0.016512 0.007715 0.024759 -0.018298 -0.000885 0.019183 1.813111 1.854454 -0.270490 0.459380 1.599482 -0.355120 1.985398 0.000263 39 H 3.302751 7.128265 1.427180 0.088799 1.188292 0.83206349E+01 0.82662357E+02 1.862917 1.690075 -1.038313 2.378432 0.996949 3.672002 10.411075 0.478926 1.287321 -0.706422 0.019424 -0.032661 0.028823 0.047695 0.000046 0.003947 -0.015596 -0.001879 0.001604 -0.015560 -0.001070 0.016631 1.953010 1.968788 -0.429102 0.402692 1.870050 -0.525735 2.020191 0.000381 40 H 1.008624 7.103071 1.476205 0.128478 0.990611 0.70018161E+01 0.66689657E+02 1.661231 1.562776 -0.878478 2.472999 0.999185 3.377842 9.407935 0.491637 1.308019 -0.702910 -0.016609 -0.023354 0.020062 0.034982 0.002329 -0.002866 -0.012091 0.005611 -0.008547 -0.014242 0.002466 0.011776 1.691847 1.745034 0.183330 -0.242046 1.547316 -0.390064 1.783190 0.000135 41 H 3.324854 13.925647 5.016917 0.092724 1.118573 0.77996500E+01 0.76860132E+02 1.841996 1.674700 -1.194541 2.307528 0.994974 3.775136 10.944074 0.460946 1.348436 -0.692681 0.019748 -0.029488 0.033100 0.048530 -0.000471 0.003259 -0.011268 0.007953 0.016330 -0.013538 0.000573 0.012965 1.935615 1.962574 -0.371223 0.463715 1.724902 -0.445317 2.119370 0.000474 42 H 1.021421 13.955879 5.107705 0.134288 1.049776 0.75809899E+01 0.73692053E+02 1.735439 1.634208 -0.971843 2.433503 0.998227 3.402412 9.589102 0.476970 1.321053 -0.700818 -0.015680 -0.021566 0.024980 0.036537 0.002220 -0.002936 -0.009531 0.012237 0.009718 -0.013259 0.002408 0.010852 1.768676 1.866226 0.143515 -0.276415 1.522431 -0.273971 1.917371 0.000193 43 H 1.044688 16.125936 1.761278 0.133721 0.968894 0.67888469E+01 0.63613673E+02 1.590940 1.504810 -0.797880 2.515518 0.999786 3.157645 8.481177 0.522581 1.250830 -0.716957 -0.015398 0.018886 -0.026851 0.036260 -0.001514 0.000509 -0.013130 0.010356 0.013135 -0.015931 0.002885 0.013045 1.617839 1.679520 -0.157927 0.234497 1.446960 -0.307298 1.727037 0.000151 44 H 3.343468 16.016761 1.763093 0.103643 1.072398 0.73739620E+01 0.70832836E+02 1.728578 1.584255 -0.832448 2.488717 0.999334 3.374770 9.302856 0.499565 1.276382 -0.710386 0.022431 0.022842 -0.039266 0.050663 0.001230 -0.003419 -0.016513 0.007713 0.024771 -0.018299 -0.000888 0.019187 1.812980 1.854308 0.270460 -0.459327 1.599377 -0.355085 1.985254 0.000269 45 H 3.302751 9.667835 16.730321 0.088776 1.188485 0.83222934E+01 0.82682739E+02 1.863081 1.690213 -1.038421 2.378349 0.996947 3.672366 10.412265 0.478920 1.287275 -0.706430 0.019422 0.032658 -0.028813 0.047686 -0.000046 -0.003945 -0.015597 -0.001874 0.001599 -0.015562 -0.001068 0.016629 1.953188 1.968984 0.429159 -0.402744 1.870212 -0.525797 2.020368 0.000363 46 H 1.008624 9.693029 16.681295 0.128455 0.990750 0.70030775E+01 0.66704743E+02 1.661381 1.562911 -0.878547 2.472938 0.999184 3.378179 9.409121 0.491618 1.308009 -0.702911 -0.016610 0.023350 -0.020053 0.034974 -0.002328 0.002864 -0.012093 0.005616 -0.008551 -0.014245 0.002471 0.011775 1.692001 1.745215 -0.183350 0.242073 1.547443 -0.390107 1.783346 0.000145 47 H 8.308646 5.527597 4.061833 0.092694 1.118823 0.78017372E+01 0.76885510E+02 1.842216 1.674880 -1.194809 2.307368 0.994970 3.775611 10.945639 0.460941 1.348365 -0.692693 -0.019745 -0.029493 -0.033088 0.048523 0.000470 0.003261 0.011263 0.007951 0.016324 -0.013532 0.000572 0.012960 1.935857 1.962822 0.371289 0.463804 1.725098 0.445400 2.119651 0.000471 48 H 10.612079 5.557829 3.971045 0.134288 1.049967 0.75826619E+01 0.73711783E+02 1.735571 1.634323 -0.972044 2.433381 0.998225 3.402718 9.589941 0.476986 1.320947 -0.700837 0.015679 -0.021569 -0.024967 0.036529 -0.002220 -0.002935 0.009525 0.012236 0.009703 -0.013254 0.002408 0.010846 1.768814 1.866384 -0.143534 -0.276451 1.522534 0.274004 1.917524 0.000171 49 H 10.588812 7.727886 7.317473 0.133730 0.968999 0.67897924E+01 0.63624997E+02 1.591066 1.504923 -0.797904 2.515487 0.999786 3.157888 8.482103 0.522554 1.250844 -0.716952 0.015396 0.018883 0.026839 0.036248 0.001513 0.000507 0.013127 0.010357 0.013123 -0.015927 0.002888 0.013040 1.617969 1.679666 0.157944 0.234524 1.447064 0.307334 1.727178 0.000149 50 H 8.290032 7.618711 7.315657 0.103629 1.072431 0.73742430E+01 0.70836600E+02 1.728653 1.584317 -0.832504 2.488694 0.999334 3.374872 9.303374 0.499537 1.276433 -0.710375 -0.022437 0.022840 0.039264 0.050663 -0.001233 -0.003422 0.016511 0.007707 0.024766 -0.018294 -0.000892 0.019186 1.813063 1.854398 -0.270482 -0.459367 1.599440 0.355111 1.985352 0.000273 51 H 8.330749 1.269785 10.505930 0.088764 1.188113 0.83189913E+01 0.82640453E+02 1.862617 1.689826 -1.038129 2.378530 0.996954 3.671458 10.408567 0.479004 1.287196 -0.706452 -0.019426 0.032657 0.028825 0.047694 0.000057 -0.003949 0.015594 -0.001875 0.001584 -0.015564 -0.001060 0.016624 1.952683 1.968458 -0.429000 -0.402596 1.869750 0.525603 2.019842 0.000393 52 H 10.624876 1.294979 10.554955 0.128443 0.990539 0.70012316E+01 0.66682788E+02 1.661174 1.562730 -0.878428 2.473029 0.999186 3.377743 9.407609 0.491634 1.308052 -0.702905 0.016606 0.023355 0.020067 0.034984 0.002328 0.002866 0.012094 0.005611 -0.008547 -0.014244 0.002467 0.011777 1.691784 1.744953 0.183308 0.242017 1.547272 0.390043 1.783129 0.000179 53 H 8.308646 11.268503 14.095667 0.092715 1.118862 0.78020197E+01 0.76888555E+02 1.842206 1.674870 -1.194873 2.307338 0.994970 3.775593 10.945403 0.460962 1.348300 -0.692706 -0.019740 0.029495 0.033092 0.048525 -0.000471 -0.003262 0.011258 0.007940 0.016325 -0.013524 0.000566 0.012958 1.935844 1.962792 -0.371288 -0.463803 1.725089 0.445406 2.119650 0.000454 54 H 10.612079 11.238271 14.186455 0.134328 1.049890 0.75819270E+01 0.73702670E+02 1.735470 1.634231 -0.971963 2.433435 0.998226 3.402499 9.589118 0.477006 1.320926 -0.700842 0.015678 0.021570 0.024970 0.036532 0.002222 0.002937 0.009523 0.012230 0.009702 -0.013249 0.002403 0.010846 1.768709 1.866262 0.143529 0.276439 1.522452 0.273985 1.917414 0.000195 55 H 10.588812 9.068214 10.840027 0.133801 0.968829 0.67882419E+01 0.63606585E+02 1.590859 1.504734 -0.797741 2.515598 0.999787 3.157470 8.480612 0.522598 1.250817 -0.716959 0.015394 -0.018892 -0.026849 0.036259 -0.001515 -0.000510 0.013129 0.010351 0.013136 -0.015927 0.002882 0.013045 1.617756 1.679422 -0.157922 -0.234492 1.446889 0.307284 1.726958 0.000149 56 H 8.290032 9.177389 10.841843 0.103686 1.072266 0.73728369E+01 0.70819606E+02 1.728470 1.584162 -0.832346 2.488798 0.999335 3.374514 9.302111 0.499564 1.276427 -0.710377 -0.022436 -0.022851 -0.039276 0.050677 0.001235 0.003426 0.016513 0.007700 0.024785 -0.018294 -0.000900 0.019194 1.812860 1.854168 0.270439 0.459291 1.599277 0.355061 1.985135 0.000255 57 H 8.330749 15.526315 7.651571 0.088749 1.188246 0.83201340E+01 0.82654516E+02 1.862732 1.689923 -1.038206 2.378473 0.996952 3.671710 10.409400 0.479000 1.287167 -0.706457 -0.019426 -0.032654 -0.028819 0.047688 -0.000057 0.003947 0.015595 -0.001872 0.001578 -0.015566 -0.001058 0.016623 1.952809 1.968596 0.429042 0.402634 1.869864 0.525647 2.019966 0.000393 58 H 10.624876 15.501121 7.602545 0.128419 0.990647 0.70021999E+01 0.66694292E+02 1.661283 1.562829 -0.878496 2.472976 0.999185 3.377992 9.408452 0.491623 1.308035 -0.702907 0.016606 -0.023352 -0.020060 0.034979 -0.002327 -0.002864 0.012095 0.005614 -0.008551 -0.014247 0.002470 0.011777 1.691898 1.745084 -0.183323 -0.242039 1.547365 0.390075 1.783244 0.000175 59 C 7.897983 13.470472 16.383512 -0.193332 48.385938 0.75633877E+03 0.20322998E+05 11.471332 9.401686 0.278251 1.974296 0.999906 35.417429 107.147679 0.520126 0.438254 -1.055782 0.037401 0.014264 0.003243 0.040160 0.005283 -0.013139 0.000875 -0.346414 0.371511 -0.235687 0.111334 0.124353 12.291230 19.729205 -0.397032 -0.090722 8.921286 0.495270 8.223199 -0.042671 60 C 8.776312 14.379141 4.350537 0.098066 27.215519 0.32622216E+03 0.71609408E+04 7.970282 6.079814 0.241507 2.096352 0.999781 25.813334 72.458475 0.656676 0.424911 -1.055469 0.002374 0.002978 -0.052738 0.052876 0.005307 -0.009279 0.009409 -0.078092 0.040831 -0.047828 0.011640 0.036188 9.111047 12.778150 0.495118 0.170129 5.826829 -2.593625 8.728162 0.005931 61 C 10.167679 14.389219 4.414088 -0.187678 33.590731 0.43827628E+03 0.10326000E+05 9.064592 6.991143 0.223177 2.047462 0.999663 29.496698 84.924756 0.621645 0.418196 -1.062934 -0.008960 -0.020162 -0.014111 0.026190 -0.011836 0.014462 -0.004442 -0.024312 0.003977 -0.023680 0.001966 0.021714 10.351613 16.112680 0.970043 -0.830199 6.023459 -2.197001 8.918700 0.000419 62 C 10.878486 15.052665 3.433583 0.107065 34.956256 0.38961940E+03 0.88485707E+04 9.331806 6.586660 -0.027651 2.007425 0.999337 25.749985 71.070899 0.645881 0.417562 -1.071138 -0.003735 -0.007544 -0.006727 0.010776 0.000863 -0.000170 -0.001256 -0.002715 -0.024308 -0.008219 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0.039634 0.000000 -0.000000 -0.080177 0.167655 0.078788 -0.136463 0.065767 0.070696 13.389200 7.882156 -0.000000 -0.000000 24.296384 4.282585 7.989060 0.081555 175 N 8.088773 8.398050 0.000000 -0.244938 33.270916 0.44898906E+03 0.10398821E+05 8.433173 6.708796 0.305505 2.126360 0.999293 26.873730 71.124224 0.703515 0.375911 -1.117217 0.163317 -0.000005 0.000004 0.163317 0.000002 -0.000006 -0.011276 -0.140497 0.112811 -0.089050 0.031294 0.057756 9.401943 11.776173 0.000059 -0.000070 7.906888 -3.689286 8.522769 0.028185 176 N 3.544727 0.000000 9.078750 -0.244665 33.248352 0.44863226E+03 0.10388240E+05 8.428844 6.705720 0.306323 2.126817 0.999291 26.862951 71.082121 0.703758 0.375865 -1.117279 -0.163251 0.000007 -0.000002 0.163251 0.000002 0.000001 0.011263 -0.140431 0.113017 -0.089052 0.031341 0.057710 9.396788 11.768508 0.000022 0.000033 7.903113 3.687370 8.518742 0.028173 177 N 3.544727 8.398050 0.000000 -0.244939 33.270923 0.44898917E+03 0.10398824E+05 8.433174 6.708797 0.305505 2.126360 0.999293 26.873733 71.124238 0.703515 0.375911 -1.117217 -0.163317 -0.000005 0.000004 0.163317 -0.000002 0.000006 -0.011276 -0.140497 0.112811 -0.089050 0.031294 0.057756 9.401945 11.776174 -0.000058 0.000069 7.906889 -3.689287 8.522771 0.028185 178 N 8.088773 0.000000 9.078750 -0.244665 33.248350 0.44863228E+03 0.10388241E+05 8.428843 6.705720 0.306323 2.126817 0.999291 26.862951 71.082125 0.703758 0.375865 -1.117279 0.163251 0.000007 -0.000002 0.163251 -0.000002 -0.000001 0.011263 -0.140431 0.113017 -0.089052 0.031341 0.057710 9.396787 11.768506 -0.000021 -0.000032 7.903112 3.687370 8.518742 0.028173 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 41.889623 The total net atomic charge of the unit cell is 0.000002 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= 152569 The rms potential error without charges in kcal/mol is= 8.14503 The rms potential error with partial charges in kcal/mol is= 1.50787 The RRMSE value at monopole order= 0.18513 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.50379 The RRMSE value at monopole order with cloud penetration is= 0.18463 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.07061 The RRMSE value at dipole order= 0.13144 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.05951 The RRMSE value at dipole order with cloud penetration= 0.13008 ****************************************************** 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.