58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.250100 0.000000 0.000000 }, { -5.120120 12.220864 0.000000 }, { -0.824941 -1.240039 18.438847 }] Mn 6.565517 8.264247 5.587708 0.952442 Mn 2.632264 2.351840 3.631715 0.952201 Mn 0.739522 2.716578 12.851139 0.952355 Mn 4.672775 8.628985 14.807132 0.952157 Mn 6.625050 0.000000 0.000000 0.930131 Mn -2.972531 5.490413 9.219423 0.930164 W 9.895498 6.616632 1.644376 0.322017 W -1.194634 5.196032 0.940012 0.325722 W -1.518212 7.684091 0.022127 0.314682 W 5.438672 -0.082802 7.575047 0.321899 W 2.463461 10.694825 8.279411 0.325886 W 0.043631 10.031829 9.197297 0.314875 W -2.590459 4.364193 16.794471 0.321849 W 8.499673 5.784793 17.498835 0.325813 W 9.648192 4.536773 -0.022127 0.314914 W 1.866367 11.063627 10.863800 0.322430 W 4.841578 0.286000 10.159436 0.325772 W 7.261408 0.948996 9.241550 0.314676 C 8.877331 7.237611 3.464659 0.115220 C 0.387911 4.116440 1.919484 0.116409 C -0.313654 9.483213 0.057160 0.120173 C 4.472488 0.616317 5.754764 0.115214 C 4.070722 9.652386 7.299940 0.116366 C -1.150273 8.225620 9.162263 0.120124 C -1.572292 3.743214 14.974188 0.115222 C 6.917128 6.864385 16.519363 0.116372 C 7.618693 1.497612 18.381687 0.120154 C 2.832551 10.364508 12.684083 0.115146 C 3.234317 1.328439 11.138907 0.116364 C 8.455312 2.755205 9.276584 0.120142 S -1.078035 7.175017 2.396497 -0.304748 S -0.448133 5.015566 17.810267 -0.331676 S 10.254920 4.293989 2.354088 -0.323809 S -3.582347 8.865934 0.649601 -0.329289 S 0.683255 9.822561 6.822927 -0.304783 S 2.093432 8.836007 9.848004 -0.331749 S 7.719786 0.483213 6.865336 -0.323866 S -1.844036 11.478938 8.569823 -0.329357 S 8.383074 3.805808 16.042350 -0.304782 S 7.753172 5.965259 0.628580 -0.331671 S -2.949881 6.686836 16.084759 -0.323843 S 10.887386 2.114891 17.789246 -0.329303 S 6.621784 1.158264 11.615920 -0.304820 S 5.211607 2.144818 8.590843 -0.331740 S -0.414747 10.497612 11.573511 -0.323897 S 9.149075 -0.498113 9.869024 -0.329362 N 8.204822 7.557184 4.346036 -0.480649 N 1.249395 3.527228 2.467118 -0.489969 N 0.318175 10.432968 0.108789 -0.471459 N 3.917867 1.113098 4.873387 -0.480627 N 4.947061 9.085504 6.752306 -0.489981 N -1.782101 7.275864 9.110634 -0.471446 N -0.899783 3.423641 14.092811 -0.480644 N 6.055644 7.453597 15.971729 -0.489939 N 6.986864 0.547857 18.330058 -0.471459 N 3.387172 9.867727 13.565460 -0.480594 N 2.357978 1.895321 11.686541 -0.489975 N 9.087140 3.704961 9.328213 -0.471452 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 6.565517 8.264247 5.587708 0.952442 234.304867 0.43980915E+04 0.17239416E+06 30.194040 21.477512 -0.018884 1.792462 0.999770 55.027320 163.927787 0.397295 0.393310 -1.154708 -0.003842 0.004292 -0.013085 0.014297 0.183420 0.247352 -0.104968 -0.288061 0.043498 -0.410158 0.181102 0.229056 41.904015 54.171964 -17.747200 -28.240669 28.530008 14.582792 43.010073 4.649198 2 Mn 2.632264 2.351840 3.631715 0.952201 234.328447 0.43987586E+04 0.17242693E+06 30.195926 21.479190 -0.018921 1.792433 0.999770 55.030409 163.940387 0.397278 0.393312 -1.154707 -0.005434 0.001876 0.013075 0.014283 0.231345 -0.192360 0.187541 -0.059457 0.043349 -0.410134 0.181028 0.229106 41.905997 45.011559 -21.586859 24.363586 37.694581 -20.412464 43.011851 4.649003 3 Mn 0.739522 2.716578 12.851139 0.952355 234.306620 0.43982226E+04 0.17240055E+06 30.194137 21.477831 -0.018874 1.792461 0.999770 55.027944 163.930145 0.397292 0.393310 -1.154709 0.003840 -0.004290 0.013082 0.014293 0.183388 0.247352 -0.105009 -0.288091 0.043526 -0.410163 0.181148 0.229014 41.903714 54.171466 -17.746873 -28.240113 28.529972 14.582509 43.009703 4.649122 4 Mn 4.672775 8.628985 14.807132 0.952157 234.342730 0.43990448E+04 0.17244108E+06 30.197165 21.479944 -0.018986 1.792407 0.999770 55.031623 163.945787 0.397269 0.393314 -1.154704 0.005433 -0.001875 -0.013068 0.014277 0.231338 -0.192364 0.187507 -0.059397 0.043420 -0.410110 0.181044 0.229065 41.907892 45.013545 -21.587940 24.364869 37.696223 -20.413547 43.013907 4.648934 5 Mn 6.625050 0.000000 0.000000 0.930131 241.602081 0.44421160E+04 0.17451131E+06 30.641645 21.510061 -0.020310 1.787067 0.999741 55.595406 165.674067 0.399161 0.390593 -1.156993 -0.000000 -0.000002 0.000008 0.000008 -0.236424 0.086254 -0.017162 0.198424 0.750912 -0.383353 0.090467 0.292885 43.130447 40.934410 32.335298 -1.776359 67.641449 -1.193681 20.815483 4.641918 6 Mn -2.972531 5.490413 9.219423 0.930164 241.580672 0.44417315E+04 0.17449203E+06 30.639565 21.508859 -0.020282 1.787075 0.999741 55.594472 165.668055 0.399180 0.390583 -1.157003 -0.000004 -0.000001 -0.000011 0.000012 -0.236899 -0.049580 0.073097 0.197895 0.748666 -0.383305 0.090512 0.292793 43.127045 40.601384 32.194126 -0.414513 67.965484 -2.099496 20.814265 4.641910 7 W 9.895498 6.616632 1.644376 0.322017 172.132086 0.39772200E+04 0.15380407E+06 28.278429 23.155423 1.626958 1.942632 0.999259 140.048636 430.444600 0.313300 0.505542 -1.071928 -0.076157 0.051329 0.170214 0.193410 0.064625 0.215291 -0.134381 -0.064372 -0.732132 -0.390364 0.194114 0.196250 34.289170 33.586841 -2.322064 -6.776273 30.484006 4.125546 38.796664 0.118239 8 W -1.194634 5.196032 0.940012 0.325722 175.800932 0.39939406E+04 0.15453735E+06 28.590787 23.171624 1.623221 1.943351 0.999244 139.685711 428.765849 0.314001 0.504130 -1.073201 0.131540 -0.087566 0.098220 0.186059 0.207445 -0.210309 0.138893 -0.158795 0.154591 -0.391293 0.191431 0.199861 34.891011 38.075506 -6.110126 5.198694 33.836161 -3.290873 32.761365 0.120810 9 W -1.518212 7.684091 0.022127 0.314682 173.716134 0.39775071E+04 0.15379678E+06 28.415503 23.144564 1.632275 1.944118 0.999199 140.097922 430.376794 0.313654 0.505031 -1.072347 0.104151 0.159971 0.001550 0.190894 -0.273487 0.003238 -0.001316 0.230488 0.600437 -0.396850 0.194591 0.202259 34.647419 34.115158 7.620428 -0.069888 40.430365 0.819028 29.396733 0.109985 10 W 5.438672 -0.082802 7.575047 0.321899 172.136641 0.39774047E+04 0.15381302E+06 28.278859 23.155936 1.626911 1.942611 0.999259 140.051780 430.457011 0.313297 0.505541 -1.071929 -0.076762 0.050388 -0.170210 0.193398 0.068273 -0.207134 0.146650 -0.046978 -0.732055 -0.390353 0.194106 0.196246 34.289387 32.602862 -2.734279 6.423269 31.468674 -4.655344 38.796625 0.118216 11 W 2.463461 10.694825 8.279411 0.325886 175.790698 0.39936659E+04 0.15452382E+06 28.589578 23.170739 1.623331 1.943392 0.999244 139.680712 428.744328 0.314010 0.504126 -1.073205 0.131555 -0.087472 -0.098194 0.186011 0.202084 0.209376 -0.140300 -0.184385 0.154557 -0.391292 0.191428 0.199864 34.889424 38.822744 -5.796072 -5.043837 33.085718 3.523047 32.759811 0.120727 12 W 0.043631 10.031829 9.197297 0.314875 173.705378 0.39772267E+04 0.15378294E+06 28.414198 23.143644 1.632383 1.944161 0.999199 140.092227 430.352480 0.313663 0.505027 -1.072351 -0.107261 -0.157842 -0.001548 0.190844 -0.273973 -0.002479 0.002474 0.228210 0.600372 -0.396847 0.194590 0.202257 34.645586 34.053661 7.594723 0.782301 40.487776 0.251959 29.395321 0.109916 13 W -2.590459 4.364193 16.794471 0.321849 172.139441 0.39774493E+04 0.15381533E+06 28.279264 23.156128 1.626919 1.942607 0.999260 140.053731 430.465243 0.313294 0.505543 -1.071926 0.076152 -0.051331 -0.170220 0.193414 0.064623 0.215297 -0.134374 -0.064384 -0.732086 -0.390355 0.194107 0.196249 34.290107 33.587704 -2.322070 -6.776249 30.484990 4.125643 38.797628 0.118232 14 W 8.499673 5.784793 17.498835 0.325813 175.795830 0.39937877E+04 0.15452986E+06 28.590213 23.171155 1.623278 1.943372 0.999244 139.683159 428.755041 0.314005 0.504129 -1.073202 -0.131539 0.087557 -0.098206 0.186046 0.207443 -0.210308 0.138901 -0.158769 0.154548 -0.391289 0.191430 0.199859 34.890336 38.074867 -6.110029 5.198655 33.835428 -3.290814 32.760713 0.120649 15 W 9.648192 4.536773 -0.022127 0.314914 173.704785 0.39771780E+04 0.15378059E+06 28.414185 23.143526 1.632365 1.944161 0.999199 140.091080 430.348402 0.313664 0.505028 -1.072350 -0.104149 -0.159952 -0.001540 0.190877 -0.273482 0.003234 -0.001324 0.230503 0.600443 -0.396849 0.194589 0.202260 34.645802 34.113569 7.620122 -0.069883 40.428533 0.818985 29.395304 0.109955 16 W 1.866367 11.063627 10.863800 0.322430 172.110939 0.39766516E+04 0.15377598E+06 28.275853 23.153558 1.627120 1.942709 0.999259 140.036223 430.392319 0.313318 0.505533 -1.071937 0.076746 -0.050383 0.170169 0.193354 0.068267 -0.207127 0.146636 -0.046975 -0.732089 -0.390346 0.194103 0.196243 34.285717 32.599310 -2.734063 6.422589 31.465316 -4.654979 38.792525 0.118156 17 W 4.841578 0.286000 10.159436 0.325772 175.796150 0.39938379E+04 0.15453227E+06 28.590192 23.171270 1.623287 1.943371 0.999244 139.684186 428.758628 0.314005 0.504128 -1.073203 -0.131556 0.087465 0.098204 0.186014 0.202087 0.209360 -0.140297 -0.184368 0.154620 -0.391282 0.191423 0.199859 34.890086 38.823315 -5.795905 -5.043882 33.086274 3.523049 32.760667 0.120748 18 W 7.261408 0.948996 9.241550 0.314676 173.715028 0.39775048E+04 0.15379661E+06 28.415318 23.144519 1.632309 1.944126 0.999199 140.098074 430.376683 0.313656 0.505030 -1.072348 0.107282 0.157848 0.001554 0.190861 -0.273965 -0.002473 0.002485 0.228255 0.600380 -0.396850 0.194591 0.202259 34.646968 34.055088 7.595024 0.782451 40.489276 0.252136 29.396540 0.109881 19 C 8.877331 7.237611 3.464659 0.115220 42.723867 0.50290259E+03 0.12205362E+05 10.863981 7.754777 0.233902 2.039350 0.999794 28.895229 83.143394 0.562799 0.448421 -1.049496 -0.037634 0.024715 0.066542 0.080344 0.055687 0.139401 -0.062515 -0.089209 -0.195588 -0.205297 0.099640 0.105657 13.706561 13.062305 -3.266279 -8.831645 8.507132 4.748945 19.550245 0.009844 20 C 0.387911 4.116440 1.919484 0.116409 45.799846 0.52541869E+03 0.12885536E+05 11.366751 7.922222 0.224964 2.034775 0.999813 29.113787 84.067775 0.557557 0.447940 -1.050323 0.066776 -0.043173 0.028383 0.084431 0.113098 -0.101193 0.072097 -0.081020 0.105669 -0.202646 0.099972 0.102673 14.544025 18.511736 -8.146524 7.847421 12.758078 -5.518862 12.362261 0.009694 21 C -0.313654 9.483213 0.057160 0.120173 43.092907 0.49050187E+03 0.11835725E+05 10.936925 7.672270 0.278926 2.055161 0.999723 28.642296 82.300140 0.564045 0.450027 -1.048080 0.042595 0.062348 0.008473 0.075983 -0.139106 -0.001343 -0.008086 0.116400 0.315463 -0.203548 0.096877 0.106671 13.983064 13.340974 9.960205 0.176765 21.722097 0.411960 6.886120 0.011674 22 C 4.472488 0.616317 5.754764 0.115214 42.721145 0.50287033E+03 0.12204325E+05 10.863346 7.754415 0.234096 2.039417 0.999794 28.894299 83.138529 0.562827 0.448408 -1.049509 -0.037331 0.025151 -0.066548 0.080342 0.070853 -0.111528 0.104413 -0.016820 -0.195571 -0.205296 0.099641 0.105655 13.705633 11.514804 -3.914001 7.792149 10.053270 -6.310023 19.548825 0.009859 23 C 4.070722 9.652386 7.299940 0.116366 45.799897 0.52542032E+03 0.12885567E+05 11.366679 7.922172 0.225070 2.034804 0.999813 29.113972 84.067882 0.557566 0.447933 -1.050328 0.065628 -0.044914 -0.028397 0.084444 0.108204 0.105605 -0.065475 -0.104415 0.105700 -0.202657 0.099981 0.102676 14.543954 19.424030 -7.764197 -8.122559 11.845592 5.105228 12.362240 0.009702 24 C -1.150273 8.225620 9.162263 0.120124 43.093268 0.49051015E+03 0.11835950E+05 10.936862 7.672256 0.279024 2.055184 0.999723 28.642652 82.300666 0.564055 0.450017 -1.048088 -0.041048 -0.063391 -0.008475 0.075995 -0.139056 -0.006931 -0.004366 0.116688 0.315477 -0.203560 0.096889 0.106670 13.982911 13.370754 9.972588 0.311659 21.691895 0.322230 6.886085 0.011688 25 C -1.572292 3.743214 14.974188 0.115222 42.722372 0.50288434E+03 0.12204791E+05 10.863687 7.754611 0.233977 2.039380 0.999794 28.894670 83.140958 0.562808 0.448418 -1.049500 0.037633 -0.024716 -0.066541 0.080342 0.055690 0.139399 -0.062514 -0.089208 -0.195593 -0.205296 0.099636 0.105660 13.706121 13.061896 -3.266147 -8.831298 8.506897 4.748753 19.549570 0.009815 26 C 6.917128 6.864385 16.519363 0.116372 45.801329 0.52543737E+03 0.12886102E+05 11.366952 7.922333 0.224977 2.034770 0.999813 29.114366 84.069666 0.557557 0.447937 -1.050325 -0.066782 0.043174 -0.028378 0.084434 0.113097 -0.101196 0.072100 -0.081024 0.105670 -0.202649 0.099975 0.102674 14.544326 18.512117 -8.146728 7.847632 12.758333 -5.519016 12.362527 0.009691 27 C 7.618693 1.497612 18.381687 0.120154 43.094188 0.49051829E+03 0.11836224E+05 10.937129 7.672390 0.278925 2.055152 0.999723 28.642838 82.302119 0.564041 0.450026 -1.048081 -0.042601 -0.062353 -0.008464 0.075989 -0.139109 -0.001346 -0.008087 0.116398 0.315464 -0.203551 0.096880 0.106671 13.983353 13.341229 9.960449 0.176773 21.722598 0.411977 6.886231 0.011686 28 C 2.832551 10.364508 12.684083 0.115146 42.724549 0.50291595E+03 0.12205702E+05 10.863837 7.754707 0.234116 2.039398 0.999794 28.895785 83.143570 0.562823 0.448401 -1.049514 0.037339 -0.025159 0.066559 0.080357 0.070854 -0.111533 0.104418 -0.016815 -0.195571 -0.205304 0.099648 0.105656 13.706333 11.515357 -3.914240 7.792642 10.053726 -6.310415 19.549917 0.009881 29 C 3.234317 1.328439 11.138907 0.116364 45.798545 0.52540516E+03 0.12885084E+05 11.366412 7.922032 0.225128 2.034828 0.999813 29.113516 84.065819 0.557575 0.447930 -1.050332 -0.065631 0.044912 0.028395 0.084444 0.108202 0.105608 -0.065478 -0.104415 0.105689 -0.202658 0.099983 0.102675 14.543541 19.423451 -7.763935 -8.122261 11.845286 5.105047 12.361886 0.009685 30 C 8.455312 2.755205 9.276584 0.120142 43.092166 0.49049588E+03 0.11835519E+05 10.936693 7.672156 0.279028 2.055193 0.999723 28.642189 82.299030 0.564058 0.450019 -1.048087 0.041049 0.063384 0.008468 0.075989 -0.139056 -0.006934 -0.004369 0.116682 0.315469 -0.203558 0.096889 0.106669 13.982671 13.370506 9.972370 0.311653 21.691513 0.322224 6.885994 0.011650 31 S -1.078035 7.175017 2.396497 -0.304748 157.063904 0.48142689E+04 0.19613115E+06 20.386603 19.180654 0.659303 1.839439 0.999678 81.158216 259.692646 0.524641 0.286568 -1.230007 0.083808 0.066258 0.137266 0.173941 -0.022841 -0.060849 -0.036881 -0.036239 -0.121447 -0.097458 0.044432 0.053026 21.678473 20.059567 2.189210 4.230654 19.724052 3.972868 25.251800 0.027340 32 S -0.448133 5.015566 17.810267 -0.331676 158.099496 0.49870407E+04 0.20525407E+06 20.498183 19.567856 0.644182 1.829923 0.999709 82.671180 267.098918 0.516871 0.287922 -1.226850 0.136117 0.004696 -0.020590 0.137746 -0.011915 0.064145 0.000172 -0.223114 0.218573 -0.165819 0.075111 0.090708 21.485198 27.131332 0.500019 -2.527880 18.399135 -0.014207 18.925126 0.023856 33 S 10.254920 4.293989 2.354088 -0.323809 157.529914 0.49290871E+04 0.20223266E+06 20.438494 19.444039 0.626317 1.826273 0.999686 82.302750 265.301784 0.519019 0.287632 -1.227427 -0.024592 -0.097860 0.122095 0.158394 -0.014107 0.017340 0.082844 0.065921 -0.146101 -0.116760 0.056544 0.060216 21.430314 18.333097 1.041952 -1.541556 21.535131 -4.702887 24.422714 0.028043 34 S -3.582347 8.865934 0.649601 -0.329289 157.686506 0.49640678E+04 0.20405664E+06 20.456817 19.519880 0.645993 1.830672 0.999732 82.547064 266.464197 0.517661 0.287838 -1.227037 -0.049026 0.127330 0.025467 0.138798 0.072571 0.022890 -0.052142 0.164102 0.222727 -0.160443 0.071915 0.088529 21.437803 19.287223 -2.708578 -0.701144 26.200564 2.463039 18.825624 0.024127 35 S 0.683255 9.822561 6.822927 -0.304783 157.061950 0.48141951E+04 0.19612723E+06 20.386336 19.180426 0.659387 1.839461 0.999678 81.158197 259.691256 0.524648 0.286566 -1.230011 -0.028729 -0.102897 -0.137295 0.173962 -0.003117 -0.010496 -0.070362 0.057932 -0.121391 -0.097430 0.044437 0.052993 21.678155 18.213434 1.415836 2.029424 21.569557 5.437158 25.251473 0.027330 36 S 2.093432 8.836007 9.848004 -0.331749 158.108280 0.49874046E+04 0.20527275E+06 20.498890 19.568522 0.644170 1.829906 0.999709 82.673970 267.110191 0.516864 0.287921 -1.226852 0.048270 -0.127378 0.020599 0.137766 0.071157 -0.024628 0.059203 0.173480 0.218574 -0.165808 0.075107 0.090701 21.485935 19.347275 -2.761634 0.963769 26.184699 -2.337144 18.925832 0.023857 37 S 7.719786 0.483213 6.865336 -0.323866 157.525401 0.49289017E+04 0.20222294E+06 20.437973 19.443560 0.626417 1.826302 0.999687 82.302189 265.297668 0.519031 0.287629 -1.227432 0.080751 0.060498 -0.122127 0.158416 -0.033372 0.069694 0.048004 -0.026093 -0.145951 -0.116719 0.056548 0.060170 21.429732 20.313665 1.871896 -3.741811 19.553410 -3.239018 24.422121 0.028039 38 S -1.844036 11.478938 8.569823 -0.329357 157.687787 0.49641169E+04 0.20405905E+06 20.456835 19.519891 0.646028 1.830677 0.999732 82.547973 266.466910 0.517664 0.287835 -1.227041 -0.136399 -0.003989 -0.025487 0.138817 -0.007568 -0.056923 0.000970 -0.218476 0.222764 -0.160405 0.071870 0.088535 21.437798 27.099049 0.564271 2.542709 18.388778 0.305115 18.825567 0.024119 39 S 8.383074 3.805808 16.042350 -0.304782 157.065631 0.48143385E+04 0.19613467E+06 20.386724 19.180769 0.659302 1.839436 0.999678 81.158862 259.695024 0.524640 0.286567 -1.230008 -0.083816 -0.066261 -0.137271 0.173951 -0.022836 -0.060844 -0.036871 -0.036181 -0.121490 -0.097447 0.044449 0.052998 21.678603 20.059639 2.189234 4.230687 19.724222 3.972910 25.251947 0.027336 40 S 7.753172 5.965259 0.628580 -0.331671 158.104038 0.49872312E+04 0.20526393E+06 20.498604 19.568256 0.644151 1.829909 0.999709 82.672309 267.104139 0.516865 0.287923 -1.226849 -0.136111 -0.004694 0.020601 0.137741 -0.011922 0.064143 0.000165 -0.223154 0.218615 -0.165843 0.075121 0.090722 21.485650 27.131841 0.500033 -2.527922 18.399546 -0.014198 18.925563 0.023856 41 S -2.949881 6.686836 16.084759 -0.323843 157.529130 0.49290519E+04 0.20223081E+06 20.438386 19.443931 0.626332 1.826277 0.999687 82.302771 265.301395 0.519022 0.287631 -1.227428 0.024595 0.097864 -0.122091 0.158393 -0.014111 0.017347 0.082844 0.065880 -0.146066 -0.116749 0.056557 0.060192 21.430200 18.333009 1.041962 -1.541555 21.534984 -4.702896 24.422607 0.028045 42 S 10.887386 2.114891 17.789246 -0.329303 157.686034 0.49640468E+04 0.20405553E+06 20.456761 19.519825 0.646001 1.830675 0.999732 82.547011 266.463744 0.517662 0.287837 -1.227038 0.049033 -0.127342 -0.025456 0.138811 0.072567 0.022896 -0.052152 0.164041 0.222761 -0.160430 0.071886 0.088544 21.437743 19.287160 -2.708573 -0.701141 26.200552 2.463058 18.825516 0.024125 43 S 6.621784 1.158264 11.615920 -0.304820 157.065090 0.48143172E+04 0.19613344E+06 20.386589 19.180649 0.659381 1.839454 0.999678 81.159195 259.695229 0.524646 0.286565 -1.230012 0.028730 0.102910 0.137298 0.173973 -0.003093 -0.010501 -0.070350 0.057997 -0.121330 -0.097421 0.044402 0.053018 21.678440 18.213596 1.415837 2.029470 21.569839 5.437260 25.251885 0.027332 44 S 5.211607 2.144818 8.590843 -0.331740 158.101962 0.49871393E+04 0.20525906E+06 20.498317 19.567976 0.644204 1.829923 0.999709 82.672342 267.102936 0.516873 0.287920 -1.226853 -0.048266 0.127368 -0.020610 0.137757 0.071152 -0.024626 0.059209 0.173439 0.218560 -0.165790 0.075093 0.090697 21.485321 19.346709 -2.761580 0.963741 26.184022 -2.337058 18.925232 0.023854 45 S -0.414747 10.497612 11.573511 -0.323897 157.530555 0.49291128E+04 0.20223377E+06 20.438411 19.443967 0.626401 1.826290 0.999687 82.303701 265.303966 0.519026 0.287629 -1.227432 -0.080765 -0.060503 0.122139 0.158434 -0.033385 0.069680 0.047987 -0.026160 -0.145943 -0.116706 0.056512 0.060195 21.430206 20.314111 1.871968 -3.741897 19.553802 -3.239119 24.422705 0.028047 46 S 9.149075 -0.498113 9.869024 -0.329362 157.691210 0.49642607E+04 0.20406647E+06 20.457149 19.520191 0.646008 1.830667 0.999732 82.548835 266.470798 0.517660 0.287836 -1.227040 0.136405 0.003996 0.025473 0.138820 -0.007588 -0.056911 0.000966 -0.218516 0.222706 -0.160411 0.071899 0.088512 21.438134 27.099401 0.564239 2.542754 18.389068 0.305123 18.825932 0.024121 47 N 8.204822 7.557184 4.346036 -0.480649 52.907461 0.63075237E+03 0.15933745E+05 11.526343 7.999329 0.420342 2.080498 0.999794 32.328415 89.899707 0.637335 0.380434 -1.111819 0.057255 -0.018775 -0.042222 0.073576 0.031409 0.087737 -0.036533 -0.044144 -0.195329 -0.134904 0.061434 0.073471 14.877334 15.886778 -4.239535 -10.036151 9.297803 5.057305 19.447421 -0.016843 48 N 1.249395 3.527228 2.467118 -0.489969 57.244619 0.65855620E+03 0.16800315E+05 12.111760 8.144581 0.431467 2.079284 0.999845 32.682963 91.046480 0.635632 0.377725 -1.114879 -0.047311 0.044014 -0.043512 0.077903 0.068563 -0.057016 0.037071 -0.061967 0.077717 -0.119910 0.057616 0.062295 15.970252 19.718183 -9.093466 8.925366 14.203778 -6.612206 13.988793 -0.015512 49 N 0.318175 10.432968 0.108789 -0.471459 53.834167 0.61298629E+03 0.15385361E+05 11.679288 7.903700 0.416159 2.084989 0.999779 31.978541 88.840596 0.638569 0.382157 -1.109797 -0.036610 -0.057057 0.011805 0.068812 -0.082415 0.002212 -0.015187 0.070614 0.218307 -0.126704 0.049021 0.077683 15.366313 14.628559 11.241336 -0.032679 24.065119 0.176861 7.405260 -0.018510 50 N 3.917867 1.113098 4.873387 -0.480627 52.899046 0.63064508E+03 0.15930271E+05 11.524893 7.998486 0.420540 2.080582 0.999794 32.326235 89.889901 0.637391 0.380419 -1.111837 0.039444 -0.045558 0.042201 0.073568 0.037760 -0.067598 0.066800 -0.013813 -0.195306 -0.134896 0.061433 0.073463 14.875213 13.301787 -5.320849 8.541177 11.879310 -7.301072 19.444543 -0.016875 51 N 4.947061 9.085504 6.752306 -0.489981 57.246180 0.65857262E+03 0.16800861E+05 12.112090 8.144750 0.431389 2.079260 0.999845 32.683221 91.047927 0.635616 0.377731 -1.114873 -0.058892 0.026631 0.043506 0.077912 0.070182 0.056240 -0.038271 -0.054291 0.077746 -0.119934 0.057634 0.062300 15.970812 21.509883 -8.343459 -9.547992 12.413218 5.677225 13.989334 -0.015488 52 N -1.782101 7.275864 9.110634 -0.471446 53.832749 0.61297013E+03 0.15384855E+05 11.679115 7.903624 0.416093 2.084976 0.999779 31.978105 88.839103 0.638569 0.382159 -1.109795 0.038477 0.055819 -0.011809 0.068816 -0.082986 -0.014874 -0.003814 0.068010 0.218233 -0.126715 0.049034 0.077680 15.366006 14.642825 11.247148 0.175753 24.050026 0.038206 7.405168 -0.018504 53 N -0.899783 3.423641 14.092811 -0.480644 52.904334 0.63071334E+03 0.15932485E+05 11.525831 7.999040 0.420453 2.080543 0.999794 32.327543 89.896014 0.637352 0.380430 -1.111824 -0.057255 0.018774 0.042220 0.073574 0.031410 0.087735 -0.036536 -0.044147 -0.195320 -0.134902 0.061434 0.073468 14.876568 15.885939 -4.239259 -10.035527 9.297379 5.056985 19.446386 -0.016811 54 N 6.055644 7.453597 15.971729 -0.489939 57.244211 0.65854759E+03 0.16800053E+05 12.111740 8.144557 0.431413 2.079273 0.999845 32.682665 91.045756 0.635629 0.377728 -1.114877 0.047303 -0.044009 0.043518 0.077899 0.068558 -0.057015 0.037069 -0.061965 0.077712 -0.119904 0.057613 0.062291 15.970236 19.718144 -9.093452 8.925364 14.203763 -6.612210 13.988800 -0.015475 55 N 6.986864 0.547857 18.330058 -0.471459 53.835492 0.61300208E+03 0.15385874E+05 11.679519 7.903835 0.416094 2.084965 0.999779 31.978879 88.842198 0.638559 0.382160 -1.109794 0.036612 0.057060 -0.011793 0.068814 -0.082417 0.002211 -0.015188 0.070617 0.218314 -0.126708 0.049023 0.077685 15.366640 14.628854 11.241604 -0.032678 24.065672 0.176870 7.405393 -0.018520 56 N 3.387172 9.867727 13.565460 -0.480594 52.900119 0.63065507E+03 0.15930621E+05 11.525140 7.998624 0.420383 2.080535 0.999794 32.326313 89.891045 0.637375 0.380426 -1.111829 -0.039441 0.045553 -0.042206 0.073567 0.037759 -0.067602 0.066802 -0.013813 -0.195315 -0.134902 0.061438 0.073464 14.875564 13.302089 -5.320989 8.541409 11.879573 -7.301267 19.445031 -0.016866 57 N 2.357978 1.895321 11.686541 -0.489975 57.242809 0.65853324E+03 0.16799578E+05 12.111556 8.144466 0.431488 2.079300 0.999845 32.682376 91.044334 0.635633 0.377728 -1.114878 0.058888 -0.026631 -0.043510 0.077911 0.070179 0.056239 -0.038272 -0.054292 0.077747 -0.119933 0.057635 0.062298 15.969990 21.508727 -8.342961 -9.547380 12.412638 5.676871 13.988603 -0.015477 58 N 9.087140 3.704961 9.328213 -0.471452 53.832192 0.61296388E+03 0.15384649E+05 11.679012 7.903565 0.416138 2.084992 0.999779 31.977971 88.838399 0.638574 0.382158 -1.109797 -0.038473 -0.055818 0.011798 0.068812 -0.082983 -0.014876 -0.003816 0.068003 0.218224 -0.126709 0.049032 0.077678 15.365860 14.642668 11.247018 0.175749 24.049806 0.038203 7.405107 -0.018453 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.610563 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= 349066 The rms potential error without charges in kcal/mol is= 8.93794 The rms potential error with partial charges in kcal/mol is= 0.54938 The RRMSE value at monopole order= 0.06147 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53647 The RRMSE value at monopole order with cloud penetration is= 0.06002 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44761 The RRMSE value at dipole order= 0.05008 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43341 The RRMSE value at dipole order with cloud penetration= 0.04849 ****************************************************** 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.