45 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.671600 0.000000 0.000000 }, { -4.335800 7.509826 0.000000 }, { 0.000000 0.000000 10.865000 }] Fe 8.167086 0.000000 5.432500 1.210419 Fe 0.252257 0.436922 1.810870 1.210729 Fe -4.083543 7.072904 9.054130 1.210974 H 1.272124 3.666297 5.326023 0.152408 H -1.796756 4.574986 1.704393 0.152461 H 0.524632 6.778369 8.947653 0.152381 H 5.607924 3.843529 5.538977 0.152410 H 2.539044 2.934840 9.160607 0.152458 H 4.860432 0.731457 1.917347 0.152382 C 2.445391 5.145733 6.111562 0.253782 C 1.759901 3.937402 6.094178 -0.219573 C -1.102160 2.819189 2.489932 0.253967 C -1.805861 4.017006 2.472548 -0.219899 C -1.343231 7.054731 9.733193 0.254069 C 0.045959 7.065244 9.715809 -0.219189 C 6.781191 2.364093 4.753438 0.253805 C 6.095701 3.572424 4.770821 -0.219616 C 3.233640 4.690637 8.375068 0.253967 C 2.529939 3.492820 8.392452 -0.219892 C 2.992569 0.455095 1.131807 0.254066 C 4.381759 0.444582 1.149191 -0.219180 C 3.167735 5.486679 7.243370 0.153955 C 1.805427 3.127092 7.243370 0.025452 C 1.063572 1.842160 7.243370 0.620041 C -1.168065 2.023147 3.621630 0.153996 C -2.530373 4.382734 3.621630 0.025481 C -3.272228 5.667666 3.621630 0.620049 C 2.336129 0.000000 0.000000 0.154200 C 5.060746 0.000000 0.000000 0.025049 C 6.544457 0.000000 0.000000 0.620194 O 2.457098 6.064184 5.109809 -0.445809 O 0.918322 1.249635 6.135465 -0.511243 O -0.312611 2.349825 1.488179 -0.446128 O 4.958854 6.089718 2.513835 -0.511306 O -2.144487 6.605643 8.731440 -0.446283 O 7.130223 0.170473 9.757096 -0.511776 O 6.792898 1.445642 5.755191 -0.445808 O -3.417478 6.260191 4.729534 -0.511225 O 4.023189 5.160001 9.376821 -0.446190 O 0.623054 1.420108 8.351165 -0.511339 O 2.191313 0.904183 2.133560 -0.446179 O 2.794423 7.339353 1.107904 -0.511769 O 3.847589 6.664220 7.243370 -0.468803 O -0.488211 0.845606 3.621630 -0.468775 O 0.976422 0.000000 0.000000 -0.468710 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 Fe 8.167086 0.000000 5.432500 1.210419 99.680399 0.18092094E+04 0.57151191E+05 18.198374 14.414033 0.257575 1.950104 0.996791 46.614494 127.240575 0.450253 0.430639 -1.121775 0.040717 0.000005 0.000004 0.040717 -0.000008 -0.000004 -0.000680 0.056916 0.108535 -0.046553 0.010369 0.036184 22.112537 14.792390 0.000015 0.000031 28.725390 -5.124871 22.819829 4.025433 2 Fe 0.252257 0.436922 1.810870 1.210729 99.652923 0.18085892E+04 0.57126442E+05 18.195088 14.411564 0.257917 1.950284 0.996788 46.604174 127.204777 0.450293 0.430639 -1.121780 -0.020393 -0.035215 0.000027 0.040694 0.024632 -0.000476 0.000325 -0.028981 0.108900 -0.046732 0.010428 0.036304 22.108425 25.237736 -6.032135 -4.436640 18.272874 2.561858 22.814664 4.031515 3 Fe -4.083543 7.072904 9.054130 1.210974 99.643065 0.18083653E+04 0.57117249E+05 18.193564 14.410398 0.258029 1.950360 0.996786 46.600106 127.188758 0.450327 0.430623 -1.121797 -0.020385 0.035209 -0.000026 0.040685 -0.024631 0.000472 0.000327 -0.028956 0.108893 -0.046724 0.010422 0.036302 22.106556 25.235736 6.031583 4.436024 18.271562 2.561471 22.812368 4.031838 4 H 1.272124 3.666297 5.326023 0.152408 0.989215 0.71474861E+01 0.68667239E+02 1.689223 1.602373 -1.047411 2.408934 0.997766 3.356312 9.495835 0.473266 1.347116 -0.695327 -0.015943 -0.008664 -0.034595 0.039064 0.006187 0.007015 -0.000978 -0.005041 0.035565 -0.014203 0.000109 0.014095 1.717616 1.666469 0.258003 0.401133 1.588332 0.216691 1.898047 0.000249 5 H -1.796756 4.574986 1.704393 0.152461 0.989191 0.71474085E+01 0.68666747E+02 1.689226 1.602386 -0.994984 2.433220 0.998194 3.356395 9.496286 0.473251 1.347153 -0.695318 0.000461 0.018117 -0.034568 0.039030 -0.005271 -0.004345 -0.005588 -0.008186 0.035536 -0.014189 0.000103 0.014086 1.717617 1.384452 -0.095172 -0.012921 1.870364 -0.455696 1.898034 0.000248 6 H 0.524632 6.778369 8.947653 0.152381 0.989396 0.71490942E+01 0.68686471E+02 1.689408 1.602536 -0.995637 2.432924 0.998184 3.356631 9.496963 0.473249 1.347087 -0.695331 0.015457 -0.009486 -0.034587 0.039054 -0.000933 -0.002675 0.006542 0.013210 0.035546 -0.014179 0.000091 0.014088 1.717810 1.831520 -0.162869 -0.388307 1.423630 0.239094 1.898279 0.000261 7 H 5.607924 3.843529 5.538977 0.152410 0.989224 0.71475942E+01 0.68668792E+02 1.689257 1.602404 -1.047358 2.408956 0.997767 3.356372 9.496155 0.473251 1.347148 -0.695320 -0.015939 0.008665 0.034594 0.039063 -0.006186 -0.007015 -0.000978 -0.005045 0.035564 -0.014203 0.000109 0.014094 1.717652 1.666502 -0.258011 -0.401143 1.588366 0.216697 1.898087 0.000247 8 H 2.539044 2.934840 9.160607 0.152458 0.989193 0.71474138E+01 0.68666678E+02 1.689214 1.602376 -0.995017 2.433202 0.998193 3.356382 9.496181 0.473258 1.347135 -0.695321 0.000464 -0.018117 0.034568 0.039031 0.005271 0.004344 -0.005588 -0.008189 0.035542 -0.014190 0.000103 0.014087 1.717604 1.384444 0.095172 0.012921 1.870351 -0.455690 1.898017 0.000249 9 H 4.860432 0.731457 1.917347 0.152382 0.989390 0.71490340E+01 0.68685760E+02 1.689403 1.602531 -0.995641 2.432926 0.998184 3.356614 9.496911 0.473249 1.347091 -0.695331 0.015458 0.009486 0.034589 0.039055 0.000934 0.002676 0.006542 0.013210 0.035549 -0.014179 0.000090 0.014089 1.717805 1.831513 0.162868 0.388306 1.423627 0.239093 1.898275 0.000262 10 C 2.445391 5.145733 6.111562 0.253782 31.592520 0.34922120E+03 0.77672682E+04 8.823323 6.357827 0.078812 2.048684 0.999606 24.933169 69.561950 0.634440 0.434058 -1.053947 -0.034429 0.039281 -0.093984 0.107524 -0.026830 -0.005607 -0.001335 0.013402 0.041788 -0.035035 0.012732 0.022303 10.596323 7.907380 4.957715 0.861594 14.322599 -1.881804 9.558991 -0.031203 11 C 1.759901 3.937402 6.094178 -0.219573 37.770848 0.47960834E+03 0.11540847E+05 9.725419 7.286156 0.118675 2.002166 0.999527 30.385739 88.002647 0.613216 0.415089 -1.066433 -0.006100 -0.012056 -0.003123 0.013868 -0.025883 -0.002764 -0.008083 0.001928 0.086357 -0.041153 0.010824 0.030329 11.411586 8.774942 5.664309 0.972517 15.810447 -1.728841 9.649369 0.012932 12 C -1.102160 2.819189 2.489932 0.253967 31.587664 0.34913662E+03 0.77649983E+04 8.822790 6.357278 0.077907 2.048447 0.999607 24.930783 69.555938 0.634427 0.434089 -1.053917 0.051245 0.010255 -0.094005 0.107555 0.019269 0.001755 0.005579 0.040071 0.041395 -0.035117 0.012574 0.022543 10.595862 8.424945 -5.256697 -2.060254 13.804486 0.194537 9.558155 -0.031697 13 C -1.805861 4.017006 2.472548 -0.219899 37.782244 0.47975343E+03 0.11545299E+05 9.727470 7.287345 0.118708 2.002109 0.999526 30.391410 88.024903 0.613151 0.415099 -1.066419 -0.007327 0.011148 -0.003166 0.013711 0.013787 -0.005546 0.006388 0.043849 0.086120 -0.041099 0.010879 0.030221 11.414391 9.148666 -5.880849 -1.984116 15.443604 0.022724 9.650903 0.013265 14 C -1.343231 7.054731 9.733193 0.254069 31.583366 0.34909927E+03 0.77639470E+04 8.822228 6.357108 0.078294 2.048636 0.999607 24.927987 69.546777 0.634411 0.434112 -1.053905 -0.016787 -0.049423 -0.093876 0.107411 0.007558 0.003990 -0.004385 -0.053489 0.041457 -0.035127 0.012532 0.022595 10.594966 17.010037 0.299004 1.198741 5.217098 1.686795 9.557762 -0.031587 15 C 0.045959 7.065244 9.715809 -0.219189 37.761436 0.47945487E+03 0.11536334E+05 9.724436 7.285415 0.118563 2.002212 0.999527 30.379847 87.985029 0.613188 0.415138 -1.066392 0.013486 0.000575 -0.003094 0.013848 0.012061 0.008372 0.001387 -0.046172 0.086043 -0.041260 0.011111 0.030149 11.410438 18.955004 0.214341 1.010981 5.627844 1.706460 9.648467 0.012513 16 C 6.781191 2.364093 4.753438 0.253805 31.592393 0.34921901E+03 0.77672185E+04 8.823350 6.357841 0.078775 2.048674 0.999606 24.933101 69.562083 0.634433 0.434063 -1.053943 -0.034437 -0.039285 0.093977 0.107522 0.026830 0.005615 -0.001328 0.013387 0.041815 -0.035038 0.012731 0.022307 10.596355 7.907397 -4.957729 -0.861590 14.322629 -1.881826 9.559037 -0.031214 17 C 6.095701 3.572424 4.770821 -0.219616 37.772152 0.47962862E+03 0.11541457E+05 9.725604 7.286281 0.118660 2.002152 0.999527 30.386481 88.005252 0.613215 0.415086 -1.066435 -0.006091 0.012059 0.003131 0.013868 0.025876 0.002750 -0.008081 0.001893 0.086368 -0.041145 0.010811 0.030334 11.411807 8.775102 -5.664426 -0.972540 15.810751 -1.728884 9.649569 0.012991 18 C 3.233640 4.690637 8.375068 0.253967 31.587448 0.34913233E+03 0.77648840E+04 8.822768 6.357248 0.077987 2.048475 0.999606 24.930697 69.555764 0.634427 0.434090 -1.053916 0.051233 -0.010250 0.094012 0.107555 -0.019281 -0.001758 0.005584 0.040071 0.041393 -0.035125 0.012572 0.022553 10.595859 8.424952 5.256715 2.060252 13.804505 0.194544 9.558120 -0.031717 19 C 2.529939 3.492820 8.392452 -0.219892 37.782086 0.47974877E+03 0.11545162E+05 9.727471 7.287327 0.118698 2.002107 0.999526 30.391236 88.024384 0.613149 0.415101 -1.066417 -0.007306 -0.011158 0.003156 0.013705 -0.013795 0.005543 0.006393 0.043854 0.086138 -0.041109 0.010883 0.030225 11.414430 9.148725 5.880935 1.984127 15.443717 0.022776 9.650848 0.013255 20 C 2.992569 0.455095 1.131807 0.254066 31.583679 0.34910447E+03 0.77640851E+04 8.822266 6.357145 0.078276 2.048629 0.999607 24.928091 69.546976 0.634412 0.434110 -1.053907 -0.016788 0.049420 0.093871 0.107405 -0.007557 -0.003989 -0.004384 -0.053486 0.041443 -0.035123 0.012529 0.022594 10.595000 17.010096 -0.298999 -1.198716 5.217115 1.686798 9.557790 -0.031561 21 C 4.381759 0.444582 1.149191 -0.219180 37.761193 0.47945252E+03 0.11536264E+05 9.724398 7.285402 0.118519 2.002200 0.999528 30.379759 87.984750 0.613188 0.415138 -1.066392 0.013487 -0.000577 0.003090 0.013849 -0.012063 -0.008371 0.001384 -0.046180 0.086032 -0.041262 0.011118 0.030145 11.410369 18.954828 -0.214326 -1.010931 5.627827 1.706459 9.648452 0.012487 22 C 3.167735 5.486679 7.243370 0.153955 31.650751 0.37903342E+03 0.86355630E+04 8.906161 6.656057 0.019077 2.020096 0.999714 26.239958 74.963042 0.613345 0.438316 -1.047629 0.058560 0.101452 0.000039 0.117140 -0.016976 -0.034379 0.019778 0.019594 -0.227933 -0.086868 0.018389 0.068478 10.480281 7.672921 4.080801 1.773465 12.385381 -1.024225 11.382542 -0.145930 23 C 1.805427 3.127092 7.243370 0.025452 37.918188 0.43391081E+03 0.10106325E+05 9.734959 6.881359 -0.051469 1.984051 0.998970 26.927768 74.853410 0.642590 0.409241 -1.078353 0.026673 0.046136 0.000030 0.053292 -0.018850 -0.016547 0.009429 0.021720 0.052409 -0.030490 -0.003929 0.034419 12.223540 9.400180 6.845802 1.513147 17.304405 -0.873196 9.966036 -0.063122 24 C 1.063572 1.842160 7.243370 0.620041 24.902424 0.24589148E+03 0.50714531E+04 7.929320 5.606042 -0.104620 2.037294 0.999242 21.793568 60.936833 0.619607 0.479292 -1.015652 -0.034849 -0.060387 0.000008 0.069721 -0.078613 0.012129 -0.007099 0.090774 -0.086343 -0.076384 -0.030240 0.106624 9.789409 6.971634 4.801868 -0.090219 12.516097 0.051912 9.880497 0.007887 25 C -1.168065 2.023147 3.621630 0.153996 31.650090 0.37902441E+03 0.86353097E+04 8.906075 6.656002 0.019032 2.020090 0.999714 26.239549 74.961759 0.613344 0.438320 -1.047627 0.058548 -0.101449 -0.000044 0.117131 0.016985 0.034370 0.019778 0.019608 -0.227982 -0.086877 0.018386 0.068491 10.480169 7.672842 -4.080747 -1.773459 12.385215 -1.024194 11.382451 -0.145970 26 C -2.530373 4.382734 3.621630 0.025481 37.917402 0.43390249E+03 0.10106081E+05 9.734820 6.881293 -0.051489 1.984046 0.998970 26.927515 74.852479 0.642593 0.409241 -1.078353 0.026678 -0.046128 -0.000024 0.053287 0.018838 0.016542 0.009436 0.021701 0.052400 -0.030473 -0.003938 0.034411 12.223307 9.399985 -6.845589 -1.513138 17.303983 -0.873203 9.965951 -0.063150 27 C -3.272228 5.667666 3.621630 0.620049 24.902205 0.24588964E+03 0.50713958E+04 7.929241 5.606003 -0.104559 2.037315 0.999242 21.793305 60.935589 0.619614 0.479289 -1.015656 -0.034846 0.060382 -0.000006 0.069716 0.078605 -0.012126 -0.007101 0.090760 -0.086337 -0.076374 -0.030237 0.106611 9.789289 6.971538 -4.801784 0.090235 12.515913 0.051906 9.880416 0.007877 28 C 2.336129 0.000000 0.000000 0.154200 31.645967 0.37898358E+03 0.86341133E+04 8.905466 6.655773 0.019136 2.020164 0.999714 26.236255 74.950233 0.613339 0.438337 -1.047621 -0.117083 0.000004 0.000003 0.117083 0.000000 -0.000002 -0.039968 -0.039557 -0.228298 -0.087120 0.018271 0.068849 10.479219 14.739013 -0.000005 -0.000011 5.316587 2.047823 11.382057 -0.146840 29 C 5.060746 0.000000 0.000000 0.025049 37.924063 0.43401728E+03 0.10109263E+05 9.735351 6.881798 -0.050899 1.984208 0.998969 26.930492 74.858767 0.642637 0.409193 -1.078402 -0.053181 0.000005 0.000001 0.053181 0.000006 -0.000003 -0.019061 -0.043819 0.052264 -0.030620 -0.003867 0.034487 12.223755 21.256595 0.000003 -0.000001 5.447770 1.747149 9.966900 -0.062543 30 C 6.544457 0.000000 0.000000 0.620194 24.899806 0.24586998E+03 0.50709216E+04 7.929043 5.605998 -0.105000 2.037182 0.999240 21.792012 60.932848 0.619574 0.479327 -1.015630 0.069598 0.000003 -0.000000 0.069598 -0.000000 0.000001 0.014055 -0.181517 -0.086386 -0.076361 -0.030254 0.106615 9.788834 15.286660 0.000001 0.000006 4.199094 -0.104020 9.880749 0.007890 31 O 2.457098 6.064184 5.109809 -0.445809 29.832410 0.44470404E+03 0.10154062E+05 7.553290 6.432831 0.618622 2.265065 0.999213 25.973783 65.667489 0.768728 0.348951 -1.151745 -0.035511 -0.080241 0.045616 0.098896 -0.003165 -0.039932 -0.068784 -0.071420 0.017194 -0.079425 -0.014181 0.093606 8.370858 5.938765 1.666702 -0.491034 10.297574 -3.881926 8.876234 0.046145 32 O 0.918322 1.249635 6.135465 -0.511243 36.605277 0.51190989E+03 0.12180062E+05 8.858128 7.061558 0.163483 2.121012 0.995909 26.939746 70.903360 0.704711 0.365291 -1.131829 0.032742 0.003813 0.026016 0.041993 -0.033821 0.011661 0.032890 0.012190 0.021110 -0.055483 0.016467 0.039016 10.327449 7.407287 3.325945 2.943664 11.148279 4.909951 12.426780 0.041144 33 O -0.312611 2.349825 1.488179 -0.446128 29.839442 0.44483125E+03 0.10157707E+05 7.554518 6.433770 0.618053 2.264820 0.999209 25.976852 65.677948 0.768668 0.348953 -1.151741 -0.051723 0.070761 0.045553 0.098780 -0.029258 -0.039486 0.069238 0.041659 0.017277 -0.079818 -0.013846 0.093664 8.372336 7.765792 -2.721425 -3.117013 8.473421 2.366656 8.877794 0.045538 34 O 4.958854 6.089718 2.513835 -0.511306 36.601413 0.51182367E+03 0.12177508E+05 8.857499 7.060967 0.163145 2.120957 0.995904 26.938475 70.898754 0.704740 0.365291 -1.131828 -0.013161 -0.030321 0.025930 0.042011 0.022188 0.022625 -0.026584 0.052497 0.020972 -0.055499 0.016504 0.038995 10.326785 7.332469 -3.283039 2.780337 11.222499 -5.003920 12.425387 0.041148 35 O -2.144487 6.605643 8.731440 -0.446283 29.844474 0.44493181E+03 0.10160565E+05 7.555224 6.434388 0.618739 2.264956 0.999213 25.979978 65.687400 0.768651 0.348941 -1.151753 0.087163 0.009413 0.045479 0.098764 0.032138 0.080296 -0.000228 0.028504 0.015952 -0.080264 -0.013467 0.093731 8.373103 10.654561 1.054363 3.608466 5.586341 1.516118 8.878406 0.045713 36 O 7.130223 0.170473 9.757096 -0.511776 36.614052 0.51205872E+03 0.12184401E+05 8.859096 7.062245 0.163932 2.121047 0.995913 26.944658 70.916955 0.704733 0.365256 -1.131865 -0.019730 0.026558 0.026054 0.042112 0.011719 -0.034392 -0.006308 -0.065081 0.021326 -0.055730 0.016582 0.039149 10.328638 13.094803 -0.043152 -5.724836 5.462729 0.094430 12.428380 0.041704 37 O 6.792898 1.445642 5.755191 -0.445808 29.833065 0.44471556E+03 0.10154397E+05 7.553422 6.432932 0.618508 2.265026 0.999213 25.973952 65.668283 0.768719 0.348953 -1.151742 -0.035504 0.080239 -0.045622 0.098895 0.003180 0.039959 -0.068768 -0.071478 0.017232 -0.079453 -0.014156 0.093609 8.371014 5.938869 -1.666756 0.491062 10.297781 -3.882025 8.876392 0.046150 38 O -3.417478 6.260191 4.729534 -0.511225 36.603705 0.51188435E+03 0.12179286E+05 8.857837 7.061353 0.163470 2.121017 0.995907 26.939233 70.901219 0.704727 0.365288 -1.131833 0.032748 -0.003806 -0.026012 0.041994 0.033798 -0.011653 0.032887 0.012187 0.021109 -0.055460 0.016457 0.039003 10.327084 7.407024 -3.325790 -2.943526 11.147893 4.909761 12.426336 0.041115 39 O 4.023189 5.160001 9.376821 -0.446190 29.841640 0.44487056E+03 0.10158842E+05 7.554936 6.434094 0.618053 2.264808 0.999209 25.977642 65.680971 0.768640 0.348957 -1.151736 -0.051730 -0.070771 -0.045538 0.098783 0.029208 0.039510 0.069252 0.041655 0.017229 -0.079835 -0.013824 0.093660 8.372830 7.766234 2.721641 3.117222 8.473965 2.366817 8.878290 0.045504 40 O 0.623054 1.420108 8.351165 -0.511339 36.604033 0.51186585E+03 0.12178783E+05 8.857981 7.061305 0.163177 2.120952 0.995905 26.939307 70.902116 0.704715 0.365296 -1.131822 -0.013160 0.030329 -0.025936 0.042020 -0.022190 -0.022622 -0.026583 0.052515 0.020993 -0.055504 0.016506 0.038998 10.327399 7.332866 3.283294 -2.780514 11.223247 -5.004281 12.426084 0.041157 41 O 2.191313 0.904183 2.133560 -0.446179 29.841506 0.44487871E+03 0.10159030E+05 7.554646 6.433938 0.618826 2.264999 0.999213 25.978968 65.683388 0.768692 0.348934 -1.151761 0.087151 -0.009416 -0.045491 0.098759 -0.032141 -0.080290 -0.000229 0.028527 0.015925 -0.080258 -0.013472 0.093731 8.372425 10.653601 -1.054279 -3.608116 5.585957 1.515982 8.877717 0.045745 42 O 2.794423 7.339353 1.107904 -0.511769 36.613088 0.51204351E+03 0.12183943E+05 8.858910 7.062115 0.163952 2.121058 0.995914 26.944411 70.915917 0.704744 0.365253 -1.131867 -0.019720 -0.026552 -0.026054 0.042103 -0.011721 0.034398 -0.006313 -0.065074 0.021338 -0.055733 0.016579 0.039154 10.328393 13.094432 0.043149 5.724668 5.462625 0.094425 12.428123 0.041718 43 O 3.847589 6.664220 7.243370 -0.468803 45.911351 0.63878432E+03 0.16092934E+05 10.460281 7.927503 -0.315693 1.948310 0.997336 27.976017 76.214107 0.658985 0.368935 -1.126986 -0.047090 -0.081555 0.000023 0.094174 0.019472 -0.026826 0.015501 -0.022502 -0.236324 -0.087932 0.026056 0.061876 12.760056 9.380818 5.494135 1.123167 15.724890 -0.648486 13.174459 0.044859 44 O -0.488211 0.845606 3.621630 -0.468775 45.909833 0.63875991E+03 0.16092155E+05 10.460033 7.927331 -0.315735 1.948308 0.997335 27.975507 76.212164 0.658995 0.368933 -1.126988 -0.047087 0.081544 -0.000033 0.094162 -0.019464 0.026812 0.015497 -0.022488 -0.236371 -0.087937 0.026064 0.061873 12.759725 9.380582 -5.493962 -1.123139 15.724422 -0.648423 13.174171 0.044886 45 O 0.976422 0.000000 0.000000 -0.468710 45.897125 0.63858441E+03 0.16086585E+05 10.458334 7.926426 -0.316692 1.948111 0.997326 27.970924 76.196278 0.659011 0.368950 -1.126978 0.094029 0.000004 0.000007 0.094029 0.000000 -0.000002 -0.030678 0.044816 -0.237679 -0.088158 0.026137 0.062021 12.757231 18.892091 -0.000011 -0.000037 6.207789 1.296687 13.171813 0.045036 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.032425 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= 10653 The rms potential error without charges in kcal/mol is= 2.35689 The rms potential error with partial charges in kcal/mol is= 0.42718 The RRMSE value at monopole order= 0.18125 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44519 The RRMSE value at monopole order with cloud penetration is= 0.18889 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33895 The RRMSE value at dipole order= 0.14381 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33450 The RRMSE value at dipole order with cloud penetration= 0.14192 ****************************************************** 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.