56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.035500 0.000000 0.000000 }, { 0.000000 15.693000 0.000000 }, { 0.000000 0.000000 16.914000 }] Zn 5.517750 13.109932 4.774822 0.947408 Zn 5.517750 2.583068 12.139178 0.947407 Zn 0.000000 10.429568 13.231822 0.947403 Zn 0.000000 5.263432 3.682178 0.947407 W 6.855473 7.060751 1.075561 0.314997 W 6.855473 8.632249 15.838439 0.314840 W 9.697777 0.785749 9.532561 0.314925 W 9.697777 14.907251 7.381439 0.315090 W 4.180027 8.632249 15.838439 0.314807 W 4.180027 7.060751 1.075561 0.314943 W 1.337723 14.907251 7.381439 0.315037 W 1.337723 0.785749 9.532561 0.314908 W 5.517750 9.373743 1.117677 0.319660 W 5.517750 6.319257 15.796323 0.319783 W 0.000000 14.165757 9.574677 0.319924 W 0.000000 1.527243 7.339323 0.319725 C 8.486299 6.234829 2.225882 0.107609 C 8.486299 9.458171 14.688118 0.107620 C 8.066951 1.611671 10.682882 0.107617 C 8.066951 14.081329 6.231118 0.107605 C 2.549200 9.458171 14.688118 0.107620 C 2.549200 6.234829 2.225882 0.107612 C 2.968550 14.081329 6.231118 0.107612 C 2.968550 1.611671 10.682882 0.107617 C 5.517750 10.985100 2.367960 0.081877 C 5.517750 4.707900 14.546040 0.081871 C 0.000000 12.554400 10.824960 0.081863 C 0.000000 3.138600 6.089040 0.081875 S 7.964320 9.266717 1.035137 -0.249114 S 7.964320 6.426283 15.878863 -0.249114 S 8.588930 14.272784 9.492137 -0.249101 S 8.588930 1.420216 7.421863 -0.249102 S 3.071180 6.426283 15.878863 -0.249116 S 3.071180 9.266717 1.035137 -0.249117 S 2.446570 1.420216 7.421863 -0.249105 S 2.446570 14.272784 9.492137 -0.249100 S 5.517750 10.686933 15.948211 -0.241458 S 5.517750 7.804129 2.992087 -0.235933 S 5.517750 5.006067 0.965789 -0.241434 S 5.517750 7.888871 13.921913 -0.235939 S 0.000000 12.852567 7.491211 -0.241428 S 0.000000 0.042371 11.449087 -0.235936 S 0.000000 2.840433 9.422789 -0.241458 S 0.000000 15.650629 5.464913 -0.235935 N 9.338240 5.839365 2.904134 -0.387141 N 9.338240 9.853635 14.009866 -0.387144 N 7.215010 2.007135 11.361134 -0.387144 N 7.215010 13.685865 5.552866 -0.387137 N 1.697260 9.853635 14.009866 -0.387144 N 1.697260 5.839365 2.904134 -0.387143 N 3.820490 13.685865 5.552866 -0.387140 N 3.820490 2.007135 11.361134 -0.387142 N 5.517750 11.895294 3.247488 -0.444290 N 5.517750 3.797706 13.666512 -0.444286 N 0.000000 11.644206 11.704488 -0.444279 N 0.000000 4.048794 5.209512 -0.444286 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 Zn 5.517750 13.109932 4.774822 0.947408 107.190646 0.14895260E+04 0.44812361E+05 18.491263 12.705333 0.345834 1.982385 0.998482 44.419497 118.259218 0.500958 0.406401 -1.138339 -0.000001 0.002365 -0.014248 0.014443 -0.000000 0.000000 -0.186700 -0.251276 0.052557 -0.134398 -0.125998 0.260396 25.384929 28.146849 0.000009 0.000012 21.853932 13.451765 26.154005 0.003016 2 Zn 5.517750 2.583068 12.139178 0.947407 107.190906 0.14895309E+04 0.44812547E+05 18.491294 12.705356 0.345829 1.982383 0.998482 44.419553 118.259439 0.500957 0.406402 -1.138339 -0.000000 -0.002365 0.014248 0.014443 0.000001 0.000000 -0.186699 -0.251275 0.052551 -0.134396 -0.125999 0.260394 25.384967 28.146837 -0.000012 -0.000015 21.853995 13.451813 26.154068 0.003016 3 Zn 0.000000 10.429568 13.231822 0.947403 107.191623 0.14895420E+04 0.44812971E+05 18.491379 12.705408 0.345822 1.982380 0.998482 44.419677 118.259932 0.500956 0.406402 -1.138339 -0.000000 -0.002365 -0.014248 0.014443 -0.000001 -0.000001 0.186699 -0.251267 0.052543 -0.134391 -0.126001 0.260392 25.385097 28.146922 0.000001 -0.000001 21.854132 -13.451921 26.154236 0.003017 4 Zn 0.000000 5.263432 3.682178 0.947407 107.190780 0.14895285E+04 0.44812457E+05 18.491278 12.705344 0.345832 1.982384 0.998482 44.419529 118.259335 0.500958 0.406401 -1.138339 0.000000 0.002365 0.014249 0.014444 -0.000001 -0.000000 0.186700 -0.251272 0.052551 -0.134395 -0.125999 0.260394 25.384949 28.146860 -0.000004 0.000005 21.853956 -13.451783 26.154032 0.003017 5 W 6.855473 7.060751 1.075561 0.314997 180.725812 0.41991952E+04 0.16415417E+06 28.809260 23.563132 1.614076 1.941376 0.999181 139.531674 427.310520 0.316001 0.495828 -1.080118 0.136735 -0.095890 0.126491 0.209503 0.155365 -0.209661 0.136999 -0.148289 -0.013740 -0.350935 0.172062 0.178873 34.961255 41.295630 -4.745000 6.793811 30.619687 -2.024784 32.968448 0.194176 6 W 6.855473 8.632249 15.838439 0.314840 180.733400 0.41994169E+04 0.16416518E+06 28.810107 23.563796 1.614038 1.941353 0.999181 139.536233 427.329076 0.315996 0.495830 -1.080116 0.136744 0.095893 -0.126498 0.209513 -0.155377 0.209672 0.137010 -0.148302 -0.013726 -0.350958 0.172070 0.178888 34.962292 41.296918 4.745075 -6.794014 30.620544 -2.024787 32.969415 0.193944 7 W 9.697777 0.785749 9.532561 0.314925 180.729569 0.41993040E+04 0.16415955E+06 28.809658 23.563443 1.614077 1.941370 0.999181 139.533905 427.319384 0.315999 0.495828 -1.080117 -0.136747 0.095894 0.126500 0.209518 0.155373 0.209660 -0.137017 -0.148316 -0.013724 -0.350951 0.172053 0.178898 34.961736 41.296217 -4.744957 -6.793874 30.620077 2.024732 32.968913 0.193876 8 W 9.697777 14.907251 7.381439 0.315090 180.721549 0.41990712E+04 0.16414798E+06 28.808763 23.562746 1.614113 1.941393 0.999180 139.529053 427.299683 0.316005 0.495827 -1.080120 -0.136738 -0.095894 -0.126494 0.209508 -0.155358 -0.209645 -0.137002 -0.148314 -0.013749 -0.350922 0.172041 0.178882 34.960633 41.294840 4.744888 6.793635 30.619181 2.024730 32.967878 0.194173 9 W 4.180027 8.632249 15.838439 0.314807 180.734973 0.41994637E+04 0.16416752E+06 28.810295 23.563945 1.614020 1.941346 0.999181 139.537190 427.333116 0.315994 0.495831 -1.080115 -0.136746 0.095894 -0.126501 0.209518 0.155376 -0.209671 0.137009 -0.148301 -0.013717 -0.350955 0.172068 0.178887 34.962521 41.297172 -4.745096 6.794054 30.620753 -2.024803 32.969638 0.194021 10 W 4.180027 7.060751 1.075561 0.314943 180.728389 0.41992717E+04 0.16415796E+06 28.809545 23.563359 1.614067 1.941369 0.999181 139.533293 427.317054 0.316000 0.495829 -1.080117 -0.136737 -0.095893 0.126493 0.209507 -0.155374 0.209666 0.136994 -0.148289 -0.013744 -0.350941 0.172074 0.178867 34.961601 41.296021 4.745044 -6.793864 30.619997 -2.024801 32.968786 0.193974 11 W 1.337723 14.907251 7.381439 0.315037 180.724108 0.41991482E+04 0.16415179E+06 28.809039 23.562969 1.614111 1.941388 0.999180 139.530628 427.305973 0.316003 0.495827 -1.080119 0.136739 -0.095893 -0.126493 0.209508 0.155364 0.209655 -0.137002 -0.148313 -0.013751 -0.350934 0.172053 0.178881 34.960963 41.295217 -4.744916 -6.793686 30.619482 2.024739 32.968191 0.193926 12 W 1.337723 0.785749 9.532561 0.314908 180.730354 0.41993295E+04 0.16416083E+06 28.809757 23.563528 1.614059 1.941364 0.999181 139.534351 427.321373 0.315998 0.495829 -1.080117 0.136748 0.095895 0.126502 0.209520 -0.155368 -0.209655 -0.137013 -0.148323 -0.013722 -0.350943 0.172047 0.178896 34.961846 41.296332 4.744957 6.793865 30.620182 2.024728 32.969024 0.194025 13 W 5.517750 9.373743 1.117677 0.319660 179.273237 0.38939918E+04 0.14968249E+06 28.820206 22.866303 1.571794 1.935397 0.999124 138.732038 424.107995 0.316448 0.503533 -1.073777 0.000000 0.157754 0.108220 0.191306 0.000002 -0.000001 -0.268383 0.342509 -0.005571 -0.367383 0.172183 0.195200 36.163493 30.094309 0.000014 0.000010 40.029646 12.077052 38.366525 0.068634 14 W 5.517750 6.319257 15.796323 0.319783 179.267163 0.38938270E+04 0.14967443E+06 28.819516 22.865778 1.571834 1.935418 0.999124 138.728469 424.093320 0.316453 0.503531 -1.073779 0.000001 -0.157748 -0.108214 0.191297 0.000002 -0.000002 -0.268380 0.342496 -0.005590 -0.367376 0.172180 0.195196 36.162623 30.093567 -0.000012 -0.000011 40.028792 12.076768 38.365511 0.068632 15 W 0.000000 14.165757 9.574677 0.319924 179.260579 0.38936451E+04 0.14966553E+06 28.818766 22.865199 1.571896 1.935444 0.999123 138.724538 424.077154 0.316458 0.503529 -1.073781 -0.000001 -0.157743 0.108210 0.191291 0.000001 -0.000003 0.268366 0.342506 -0.005606 -0.367366 0.172187 0.195179 36.161683 30.092754 0.000005 -0.000008 40.027761 -12.076441 38.364536 0.068743 16 W 0.000000 1.527243 7.339323 0.319725 179.270287 0.38939124E+04 0.14967860E+06 28.819867 22.866048 1.571830 1.935411 0.999124 138.730306 424.100861 0.316450 0.503532 -1.073778 -0.000000 0.157752 -0.108219 0.191303 -0.000001 -0.000002 0.268372 0.342525 -0.005597 -0.367378 0.172195 0.195182 36.163055 30.093954 -0.000007 0.000001 40.029142 -12.076861 38.366070 0.068739 17 C 8.486299 6.234829 2.225882 0.107609 43.167765 0.48457484E+03 0.11601987E+05 10.740317 7.507259 0.370543 2.085152 0.999758 28.263807 79.651537 0.586545 0.436147 -1.061350 0.042214 -0.022282 0.035582 0.059536 0.072179 -0.120513 0.052183 -0.131009 0.024544 -0.189016 0.093063 0.095953 13.655463 18.916626 -5.931968 8.584410 9.444368 -4.255291 12.605395 0.007317 18 C 8.486299 9.458171 14.688118 0.107620 43.167024 0.48456546E+03 0.11601704E+05 10.740193 7.507186 0.370564 2.085163 0.999758 28.263520 79.650461 0.586548 0.436147 -1.061350 0.042211 0.022279 -0.035580 0.059532 -0.072180 0.120512 0.052182 -0.131014 0.024541 -0.189016 0.093065 0.095951 13.655288 18.916360 5.931874 -8.584280 9.444260 -4.255228 12.605245 0.007312 19 C 8.066951 1.611671 10.682882 0.107617 43.167446 0.48457086E+03 0.11601868E+05 10.740266 7.507231 0.370540 2.085153 0.999758 28.263683 79.651108 0.586546 0.436148 -1.061350 -0.042213 0.022278 0.035580 0.059533 0.072176 0.120513 -0.052185 -0.131011 0.024545 -0.189015 0.093063 0.095952 13.655389 18.916510 -5.931926 -8.584352 9.444325 4.255264 12.605331 0.007313 20 C 8.066951 14.081329 6.231118 0.107605 43.168128 0.48457956E+03 0.11602130E+05 10.740377 7.507297 0.370520 2.085143 0.999758 28.263950 79.652079 0.586543 0.436147 -1.061350 -0.042215 -0.022282 -0.035581 0.059537 -0.072178 -0.120509 -0.052186 -0.131011 0.024539 -0.189014 0.093066 0.095948 13.655546 18.916747 5.932011 8.584472 9.444422 4.255322 12.605470 0.007318 21 C 2.549200 9.458171 14.688118 0.107620 43.166876 0.48456355E+03 0.11601647E+05 10.740173 7.507174 0.370562 2.085163 0.999758 28.263465 79.650287 0.586548 0.436148 -1.061350 -0.042211 0.022278 -0.035580 0.059532 0.072179 -0.120512 0.052182 -0.131013 0.024542 -0.189015 0.093064 0.095951 13.655259 18.916314 -5.931858 8.584258 9.444243 -4.255218 12.605221 0.007316 22 C 2.549200 6.234829 2.225882 0.107612 43.167559 0.48457231E+03 0.11601911E+05 10.740279 7.507237 0.370548 2.085154 0.999758 28.263747 79.651291 0.586546 0.436147 -1.061350 -0.042213 -0.022282 0.035581 0.059535 -0.072180 0.120512 0.052183 -0.131010 0.024542 -0.189015 0.093064 0.095951 13.655408 18.916542 5.931937 -8.584368 9.444334 -4.255271 12.605348 0.007321 23 C 2.968550 14.081329 6.231118 0.107612 43.167830 0.48457592E+03 0.11602020E+05 10.740325 7.507267 0.370533 2.085148 0.999758 28.263854 79.651708 0.586545 0.436147 -1.061350 0.042213 -0.022282 -0.035581 0.059535 0.072179 0.120512 -0.052186 -0.131008 0.024542 -0.189015 0.093064 0.095951 13.655471 18.916635 -5.931970 -8.584415 9.444375 4.255294 12.605404 0.007313 24 C 2.968550 1.611671 10.682882 0.107617 43.167223 0.48456818E+03 0.11601788E+05 10.740231 7.507212 0.370542 2.085155 0.999758 28.263605 79.650821 0.586546 0.436148 -1.061350 0.042212 0.022278 0.035580 0.059533 -0.072178 -0.120510 -0.052185 -0.131013 0.024538 -0.189014 0.093066 0.095948 13.655337 18.916433 5.931898 8.584313 9.444292 4.255244 12.605286 0.007314 25 C 5.517750 10.985100 2.367960 0.081877 53.596166 0.58306524E+03 0.14600213E+05 12.363554 8.188338 0.330052 2.053255 0.999901 29.824908 85.557366 0.567229 0.431227 -1.065882 0.000001 0.068353 0.048052 0.083553 -0.000001 0.000001 -0.146080 0.150111 -0.130772 -0.194585 0.096851 0.097734 16.743000 7.563846 0.000001 0.000001 22.353597 13.884871 20.311558 0.003927 26 C 5.517750 4.707900 14.546040 0.081871 53.596735 0.58307202E+03 0.14600424E+05 12.363629 8.188376 0.330052 2.053251 0.999901 29.825108 85.558043 0.567229 0.431226 -1.065883 0.000001 -0.068357 -0.048052 0.083556 0.000002 -0.000002 -0.146080 0.150112 -0.130770 -0.194585 0.096851 0.097734 16.743118 7.563884 -0.000002 -0.000002 22.353772 13.884990 20.311697 0.003916 27 C 0.000000 12.554400 10.824960 0.081863 53.597751 0.58308386E+03 0.14600799E+05 12.363782 8.188459 0.330027 2.053239 0.999901 29.825425 85.559252 0.567226 0.431226 -1.065882 -0.000001 -0.068360 0.048053 0.083559 0.000000 0.000000 0.146079 0.150114 -0.130771 -0.194585 0.096852 0.097733 16.743354 7.563965 -0.000001 0.000001 22.354105 -13.885224 20.311992 0.003902 28 C 0.000000 3.138600 6.089040 0.081875 53.596493 0.58306927E+03 0.14600340E+05 12.363600 8.188365 0.330038 2.053249 0.999901 29.825018 85.557775 0.567228 0.431227 -1.065882 -0.000001 0.068354 -0.048052 0.083554 -0.000002 -0.000002 0.146080 0.150111 -0.130769 -0.194585 0.096850 0.097735 16.743072 7.563872 -0.000000 0.000000 22.353698 -13.884940 20.311646 0.003897 29 S 7.964320 9.266717 1.035137 -0.249114 141.813996 0.43241900E+04 0.17150102E+06 18.992786 18.171664 0.770388 1.882866 0.999672 78.387917 247.489016 0.539297 0.286362 -1.230222 0.155150 0.099353 0.073737 0.198444 -0.052632 -0.037267 -0.019095 -0.092047 0.111260 -0.101121 0.048495 0.052626 19.931880 24.076748 2.711713 1.886387 18.095826 1.765209 17.623065 0.029769 30 S 7.964320 6.426283 15.878863 -0.249114 141.814516 0.43242109E+04 0.17150205E+06 18.992834 18.171709 0.770388 1.882865 0.999672 78.388060 247.489612 0.539297 0.286362 -1.230222 0.155155 -0.099348 -0.073746 0.198448 0.052632 0.037261 -0.019098 -0.092055 0.111267 -0.101122 0.048490 0.052631 19.931931 24.076801 -2.711736 -1.886375 18.095883 1.765223 17.623108 0.029763 31 S 8.588930 14.272784 9.492137 -0.249101 141.815228 0.43242403E+04 0.17150353E+06 18.992914 18.171787 0.770380 1.882861 0.999672 78.388163 247.490232 0.539295 0.286363 -1.230222 -0.155171 -0.099354 0.073753 0.198466 -0.052626 0.037258 0.019096 -0.092039 0.111249 -0.101108 0.048484 0.052624 19.932015 24.076870 2.711715 -1.886358 18.095973 -1.765223 17.623201 0.029784 32 S 8.588930 1.420216 7.421863 -0.249102 141.813848 0.43241848E+04 0.17150075E+06 18.992780 18.171660 0.770382 1.882864 0.999672 78.387819 247.488663 0.539297 0.286363 -1.230222 -0.155164 0.099361 -0.073742 0.198460 0.052624 -0.037264 0.019093 -0.092032 0.111234 -0.101106 0.048488 0.052618 19.931871 24.076702 -2.711679 1.886365 18.095831 -1.765198 17.623080 0.029781 33 S 3.071180 6.426283 15.878863 -0.249116 141.814509 0.43242098E+04 0.17150200E+06 18.992834 18.171707 0.770389 1.882865 0.999672 78.388056 247.489627 0.539297 0.286362 -1.230222 -0.155153 -0.099347 -0.073741 0.198444 -0.052629 -0.037266 -0.019100 -0.092060 0.111251 -0.101122 0.048489 0.052633 19.931933 24.076805 2.711739 1.886379 18.095885 1.765226 17.623108 0.029767 34 S 3.071180 9.266717 1.035137 -0.249117 141.813443 0.43241675E+04 0.17149989E+06 18.992730 18.171611 0.770388 1.882867 0.999672 78.387786 247.488399 0.539298 0.286362 -1.230222 -0.155148 0.099349 0.073738 0.198440 0.052634 0.037264 -0.019095 -0.092046 0.111282 -0.101123 0.048497 0.052626 19.931821 24.076672 -2.711704 -1.886379 18.095776 1.765205 17.623015 0.029771 35 S 2.446570 1.420216 7.421863 -0.249105 141.813937 0.43241873E+04 0.17150088E+06 18.992787 18.171664 0.770381 1.882864 0.999672 78.387851 247.488806 0.539297 0.286363 -1.230222 0.155162 0.099355 -0.073744 0.198456 -0.052631 0.037259 0.019092 -0.092024 0.111260 -0.101109 0.048492 0.052617 19.931881 24.076721 2.711688 -1.886371 18.095839 -1.765203 17.623082 0.029776 36 S 2.446570 14.272784 9.492137 -0.249100 141.814712 0.43242193E+04 0.17150248E+06 18.992866 18.171741 0.770381 1.882863 0.999672 78.388020 247.489610 0.539295 0.286363 -1.230222 0.155171 -0.099356 0.073747 0.198465 0.052620 -0.037263 0.019100 -0.092047 0.111227 -0.101107 0.048480 0.052627 19.931964 24.076809 -2.711709 1.886354 18.095927 -1.765222 17.623155 0.029771 37 S 5.517750 10.686933 15.948211 -0.241458 139.671374 0.42502308E+04 0.16790631E+06 18.776026 18.019009 0.739467 1.875607 0.999649 78.148512 246.555606 0.541216 0.286471 -1.229637 0.000000 0.212088 -0.059429 0.220257 0.000002 0.000000 0.017007 0.022017 0.055533 -0.026666 0.001753 0.024913 19.469779 16.906357 0.000001 -0.000001 23.512168 -2.800443 17.990812 0.060617 38 S 5.517750 7.804129 2.992087 -0.235933 136.794575 0.42033162E+04 0.16560294E+06 18.507002 17.916907 0.761357 1.883813 0.999552 77.835590 245.284400 0.542831 0.286395 -1.229643 -0.000003 0.007642 0.216438 0.216573 0.000000 -0.000005 0.000346 -0.022914 -0.123740 -0.041248 0.009167 0.032082 19.090754 16.770868 -0.000001 0.000002 16.782628 0.393095 23.718767 0.062893 39 S 5.517750 5.006067 0.965789 -0.241434 139.671788 0.42502498E+04 0.16790725E+06 18.776081 18.019068 0.739464 1.875605 0.999649 78.148514 246.555765 0.541215 0.286472 -1.229636 -0.000002 -0.212117 0.059434 0.220286 0.000002 -0.000002 0.016993 0.021970 0.055502 -0.026633 0.001735 0.024899 19.469836 16.906418 -0.000002 0.000002 23.512224 -2.800446 17.990867 0.060655 40 S 5.517750 7.888871 13.921913 -0.235939 136.793765 0.42032830E+04 0.16560128E+06 18.506909 17.916819 0.761360 1.883814 0.999552 77.835454 245.283612 0.542833 0.286394 -1.229644 0.000000 -0.007634 -0.216424 0.216559 -0.000003 -0.000003 0.000349 -0.022894 -0.123773 -0.041259 0.009182 0.032077 19.090656 16.770772 0.000001 -0.000002 16.782557 0.393114 23.718638 0.062883 41 S 0.000000 12.852567 7.491211 -0.241428 139.673021 0.42502980E+04 0.16790964E+06 18.776205 18.019182 0.739459 1.875602 0.999649 78.148795 246.557065 0.541213 0.286472 -1.229635 0.000003 -0.212139 -0.059442 0.220310 -0.000005 0.000000 -0.016984 0.021942 0.055433 -0.026608 0.001732 0.024876 19.469970 16.906544 0.000000 0.000002 23.512357 2.800450 17.991009 0.060664 42 S 0.000000 0.042371 11.449087 -0.235936 136.795233 0.42033419E+04 0.16560419E+06 18.507051 17.916952 0.761361 1.883812 0.999552 77.835839 245.285316 0.542831 0.286395 -1.229643 -0.000001 -0.007633 0.216446 0.216580 0.000003 -0.000002 -0.000352 -0.022881 -0.123720 -0.041242 0.009179 0.032062 19.090807 16.770920 -0.000002 0.000000 16.782710 -0.393121 23.718791 0.062850 43 S 0.000000 2.840433 9.422789 -0.241458 139.672257 0.42502647E+04 0.16790799E+06 18.776106 18.019082 0.739462 1.875604 0.999649 78.148758 246.556621 0.541215 0.286471 -1.229637 -0.000001 0.212108 0.059435 0.220278 -0.000003 0.000002 -0.016997 0.021988 0.055491 -0.026643 0.001745 0.024897 19.469868 16.906449 0.000001 -0.000003 23.512252 2.800441 17.990903 0.060632 44 S 0.000000 15.650629 5.464913 -0.235935 136.795349 0.42033464E+04 0.16560441E+06 18.507060 17.916960 0.761365 1.883813 0.999552 77.835881 245.285443 0.542831 0.286395 -1.229643 0.000004 0.007641 -0.216458 0.216593 0.000000 -0.000005 -0.000346 -0.022907 -0.123688 -0.041231 0.009161 0.032070 19.090818 16.770940 0.000003 0.000001 16.782699 -0.393098 23.718813 0.062865 45 N 9.338240 5.839365 2.904134 -0.387141 47.182711 0.52208392E+03 0.12555005E+05 10.652949 7.275488 0.430629 2.126125 0.999471 29.579807 79.742984 0.669907 0.380203 -1.114174 -0.030368 0.004306 0.003004 0.030818 0.043364 -0.072350 0.028191 -0.068350 0.002542 -0.109862 0.049839 0.060023 13.736224 19.686968 -6.083814 8.487582 9.356447 -4.247056 12.165256 0.013496 46 N 9.338240 9.853635 14.009866 -0.387144 47.182401 0.52208047E+03 0.12554895E+05 10.652887 7.275452 0.430653 2.126134 0.999471 29.579740 79.742607 0.669910 0.380201 -1.114175 -0.030367 -0.004306 -0.003005 0.030817 -0.043363 0.072348 0.028189 -0.068350 0.002540 -0.109859 0.049837 0.060022 13.736137 19.686820 6.083774 -8.487526 9.356398 -4.247034 12.165193 0.013484 47 N 7.215010 2.007135 11.361134 -0.387144 47.182706 0.52208418E+03 0.12555010E+05 10.652938 7.275483 0.430636 2.126127 0.999471 29.579832 79.742999 0.669908 0.380202 -1.114175 0.030366 -0.004307 0.003004 0.030817 0.043362 0.072349 -0.028191 -0.068351 0.002541 -0.109861 0.049840 0.060021 13.736206 19.686932 -6.083807 -8.487570 9.356441 4.247054 12.165246 0.013480 48 N 7.215010 13.685865 5.552866 -0.387137 47.182817 0.52208513E+03 0.12555043E+05 10.652970 7.275501 0.430616 2.126121 0.999471 29.579831 79.743124 0.669905 0.380203 -1.114173 0.030367 0.004307 -0.003002 0.030818 -0.043364 -0.072350 -0.028194 -0.068354 0.002538 -0.109864 0.049843 0.060020 13.736251 19.687009 6.083826 8.487599 9.356465 4.247065 12.165279 0.013501 49 N 1.697260 9.853635 14.009866 -0.387144 47.182360 0.52208005E+03 0.12554883E+05 10.652879 7.275447 0.430659 2.126135 0.999471 29.579742 79.742599 0.669911 0.380201 -1.114175 0.030367 -0.004306 -0.003006 0.030818 0.043362 -0.072348 0.028189 -0.068350 0.002542 -0.109858 0.049838 0.060021 13.736125 19.686799 -6.083767 8.487518 9.356391 -4.247031 12.165185 0.013494 50 N 1.697260 5.839365 2.904134 -0.387143 47.182659 0.52208343E+03 0.12554989E+05 10.652936 7.275481 0.430633 2.126126 0.999471 29.579818 79.742976 0.669908 0.380202 -1.114174 0.030368 0.004306 0.003004 0.030818 -0.043364 0.072349 0.028190 -0.068350 0.002539 -0.109861 0.049838 0.060023 13.736203 19.686935 6.083803 -8.487567 9.356435 -4.247049 12.165240 0.013487 51 N 3.820490 13.685865 5.552866 -0.387140 47.182687 0.52208377E+03 0.12555000E+05 10.652942 7.275486 0.430625 2.126124 0.999471 29.579822 79.743026 0.669907 0.380203 -1.114174 -0.030366 0.004307 -0.003003 0.030817 0.043363 0.072351 -0.028193 -0.068350 0.002542 -0.109863 0.049841 0.060021 13.736211 19.686947 -6.083804 -8.487570 9.356439 4.247050 12.165245 0.013487 52 N 3.820490 2.007135 11.361134 -0.387142 47.182449 0.52208121E+03 0.12554919E+05 10.652895 7.275459 0.430647 2.126131 0.999471 29.579769 79.742737 0.669910 0.380202 -1.114175 -0.030367 -0.004308 0.003003 0.030817 -0.043362 -0.072348 -0.028192 -0.068352 0.002537 -0.109860 0.049841 0.060019 13.736144 19.686838 6.083773 8.487525 9.356401 4.247031 12.165193 0.013498 53 N 5.517750 11.895294 3.247488 -0.444290 61.821970 0.65568788E+03 0.16645867E+05 12.726115 8.093762 0.401882 2.086209 0.999341 31.694536 86.997523 0.643964 0.374658 -1.121384 0.000000 -0.031247 -0.037794 0.049038 -0.000002 0.000001 -0.044139 0.072731 -0.047836 -0.066745 0.022407 0.044338 17.870676 7.845754 0.000003 0.000003 22.469181 15.388072 23.297091 0.007601 54 N 5.517750 3.797706 13.666512 -0.444286 61.822299 0.65569107E+03 0.16645974E+05 12.726172 8.093793 0.401861 2.086202 0.999341 31.694582 86.997807 0.643962 0.374659 -1.121383 0.000001 0.031247 0.037795 0.049040 0.000000 -0.000000 -0.044140 0.072736 -0.047836 -0.066747 0.022407 0.044341 17.870763 7.845786 -0.000004 -0.000004 22.469298 15.388156 23.297203 0.007615 55 N 0.000000 11.644206 11.704488 -0.444279 61.822702 0.65569473E+03 0.16646096E+05 12.726240 8.093826 0.401839 2.086195 0.999341 31.694636 86.998142 0.643959 0.374660 -1.121382 -0.000001 0.031249 -0.037797 0.049042 0.000000 0.000000 0.044139 0.072748 -0.047845 -0.066750 0.022402 0.044348 17.870868 7.845825 -0.000000 0.000000 22.469434 -15.388259 23.297346 0.007656 56 N 0.000000 4.048794 5.209512 -0.444286 61.822017 0.65568824E+03 0.16645881E+05 12.726126 8.093769 0.401874 2.086207 0.999341 31.694531 86.997560 0.643963 0.374658 -1.121384 -0.000000 -0.031249 0.037795 0.049040 0.000001 -0.000000 0.044137 0.072742 -0.047847 -0.066746 0.022401 0.044345 17.870692 7.845762 -0.000001 0.000001 22.469202 -15.388086 23.297112 0.007645 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.783779 The total net atomic charge of the unit cell is -0.000004 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= 371518 The rms potential error without charges in kcal/mol is= 3.00594 The rms potential error with partial charges in kcal/mol is= 0.41973 The RRMSE value at monopole order= 0.13963 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42908 The RRMSE value at monopole order with cloud penetration is= 0.14274 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35393 The RRMSE value at dipole order= 0.11774 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33286 The RRMSE value at dipole order with cloud penetration= 0.11073 ****************************************************** 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.