38 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.755100 0.000000 0.000000 }, { -4.072925 9.954067 0.000000 }, { -4.072925 -4.485870 8.885968 }] Nb -2.033530 1.365081 2.218293 0.844259 Nb -6.112320 4.103116 6.667675 0.840767 Fe -0.785161 4.875548 6.139049 0.847828 Fe 3.394411 0.592649 2.746919 0.933560 Fe 5.945265 5.984951 1.766975 0.944730 Fe -3.336015 -0.516754 7.118993 0.940152 C 7.989394 0.653782 0.211575 -0.005103 C 6.638390 0.584548 2.596746 -0.007476 C 0.163759 1.092870 2.626781 -0.001456 C -1.443973 3.148262 3.469171 -0.010623 C 9.102644 -0.853105 2.159379 -0.003986 C -2.100029 0.700842 4.373851 -0.010177 C -0.949491 2.599756 0.678977 -0.004405 C 7.294446 3.031968 1.692066 -0.010414 C -5.380144 4.814415 8.674393 -0.000941 C -4.029140 4.883649 6.289222 -0.010447 C 2.445491 4.375327 6.259187 -0.005013 C 4.053223 2.319935 5.416797 -0.007002 C -6.493394 6.321302 6.726589 -0.004525 C 4.709279 4.767355 4.512117 -0.008996 C 3.558741 2.868441 8.206991 -0.002647 C -4.685196 2.436229 7.193902 -0.010311 N -0.534051 5.699689 8.101870 -0.311222 N 5.544084 0.265626 2.722927 -0.333707 N 1.292727 1.010773 2.802812 -0.328470 N -1.120590 3.984694 4.183958 -0.318124 N 5.277575 7.982558 2.165422 -0.330645 N -2.219273 0.302629 5.442655 -0.334722 N -4.518900 -1.272096 8.739261 -0.329207 N 6.642767 3.947691 1.464230 -0.336880 N 3.143301 -0.231492 0.784098 -0.328548 N -2.934834 5.202571 6.163041 -0.318633 N 1.316523 4.457424 6.083156 -0.311526 N 3.729840 1.483503 4.702010 -0.333833 N -2.668325 -2.514361 6.720546 -0.329898 N 4.828523 5.165568 3.443313 -0.336626 N 7.128150 6.740293 0.146707 -0.330406 N -4.033517 1.520506 7.421738 -0.335330 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 Nb -2.033530 1.365081 2.218293 0.844259 205.969693 0.30259523E+04 0.10773602E+06 28.886267 19.124477 3.667108 2.605932 0.999649 98.252004 276.535164 0.379541 0.453261 -1.117449 -0.000439 0.000913 -0.000221 0.001037 -0.032550 -0.053173 0.037857 0.024429 0.049516 -0.044255 -0.042716 0.086971 36.987378 36.667557 1.269875 2.042602 37.678598 -1.100098 36.615979 0.039389 2 Nb -6.112320 4.103116 6.667675 0.840767 206.182406 0.30298884E+04 0.10791649E+06 28.907451 19.138545 3.667991 2.605645 0.999643 98.370567 276.964852 0.379335 0.453338 -1.117347 0.000317 0.000376 -0.000974 0.001091 -0.030851 -0.051085 0.033474 0.029304 0.038386 -0.041726 -0.040077 0.081803 37.013893 37.134138 1.184378 1.969531 37.622650 -1.273939 36.284891 0.048762 3 Fe -0.785161 4.875548 6.139049 0.847828 201.427752 0.36684299E+04 0.13719793E+06 26.167458 18.844424 0.404931 1.893840 0.999764 55.891603 161.791353 0.451151 0.363008 -1.179972 -0.007028 -0.011815 0.000829 0.013772 0.027060 -0.017026 0.085391 0.098329 -0.036601 -0.120133 0.055751 0.064382 32.608962 43.779297 2.127035 7.366643 19.712017 10.932663 34.335573 3.793633 4 Fe 3.394411 0.592649 2.746919 0.933560 173.073401 0.30895196E+04 0.11044946E+06 23.692489 17.263970 0.552211 1.968899 0.999521 52.043683 146.246272 0.473600 0.361761 -1.183567 0.006098 0.003971 0.003860 0.008238 0.113027 -0.067324 -0.137947 -0.332094 -0.248054 -0.174770 -0.127389 0.302159 29.355160 39.246118 1.783073 6.427777 17.878566 9.730872 30.940798 3.814829 5 Fe 5.945265 5.984951 1.766975 0.944730 163.840016 0.29066227E+04 0.10220675E+06 22.786002 16.679090 0.647830 2.006494 0.999503 50.976144 141.473875 0.485320 0.358911 -1.187429 -0.000203 -0.008483 0.004894 0.009796 -0.000816 0.209422 0.150633 0.492963 0.246102 -0.351678 -0.023136 0.374814 28.189860 18.930862 -2.931379 -8.097608 38.397016 -8.017729 27.241701 3.804049 6 Fe -3.336015 -0.516754 7.118993 0.940152 165.505284 0.29354949E+04 0.10350680E+06 22.960336 16.777887 0.604979 1.992619 0.999436 51.127856 142.222552 0.483052 0.359604 -1.186520 -0.001807 0.004705 -0.005203 0.007244 0.114767 0.319232 -0.060954 0.205053 -0.107589 -0.342030 -0.035223 0.377253 28.437131 19.075811 -2.917276 -8.201065 38.797406 -8.091454 27.438175 3.797405 7 C 7.989394 0.653782 0.211575 -0.005103 42.077152 0.55635979E+03 0.13798429E+05 10.467520 8.034582 0.512896 2.108291 0.999923 30.156802 86.694581 0.567584 0.435113 -1.061238 -0.037628 -0.018442 -0.058797 0.072202 -0.028292 -0.092056 -0.107670 -0.010825 -0.412957 -0.215700 0.093249 0.122450 12.019086 8.467809 1.618765 3.360456 9.563980 4.947966 18.025469 0.011052 8 C 6.638390 0.584548 2.596746 -0.007476 41.272598 0.56727149E+03 0.14145172E+05 10.372448 8.144025 0.482028 2.098094 0.999944 30.350208 87.640772 0.560235 0.438448 -1.058642 -0.060528 -0.042111 0.008135 0.074183 -0.085811 0.038384 -0.002581 -0.275125 0.319603 -0.219424 0.096718 0.122706 11.747424 19.837702 2.249353 -1.401729 7.700843 -0.326963 7.703727 0.007975 9 C 0.163759 1.092870 2.626781 -0.001456 42.109237 0.55958094E+03 0.13900958E+05 10.491747 8.080559 0.458671 2.092090 0.999924 30.170078 86.856424 0.563473 0.437574 -1.059545 0.070674 -0.000792 0.028240 0.076112 0.029990 -0.047957 -0.001415 -0.326282 0.261231 -0.216879 0.093420 0.123459 12.013747 21.096352 -1.072103 1.278963 7.488201 -0.017431 7.456689 0.006984 10 C -1.443973 3.148262 3.469171 -0.010623 41.253831 0.56447102E+03 0.14057219E+05 10.357388 8.107147 0.526599 2.111805 0.999962 30.339662 87.539283 0.563278 0.436642 -1.059789 0.027578 0.059723 0.025135 0.070421 -0.069593 -0.048702 -0.155267 0.132392 -0.045221 -0.218124 0.095221 0.122903 11.761123 8.107734 1.973782 2.244563 13.380531 6.186830 13.795105 0.011319 11 C 9.102644 -0.853105 2.159379 -0.003986 42.275842 0.56311111E+03 0.14012254E+05 10.527293 8.114967 0.438087 2.085541 0.999907 30.234352 87.147175 0.561282 0.438542 -1.058840 0.003140 -0.073865 0.010424 0.074663 0.065327 0.012368 0.001003 0.293747 0.336164 -0.216782 0.095549 0.121233 12.049559 8.320224 -3.618285 -0.112854 20.330164 0.357098 7.498288 0.006098 12 C -2.100029 0.700842 4.373851 -0.010177 41.514417 0.57194069E+03 0.14295264E+05 10.425970 8.189154 0.463771 2.091904 0.999927 30.451867 88.126743 0.557323 0.439702 -1.057561 0.015341 -0.024943 0.066785 0.072923 -0.000999 0.038025 0.107424 0.032900 -0.524254 -0.219105 0.097074 0.122031 11.807808 7.909564 1.003450 -2.477322 9.035306 -3.985882 18.478553 0.007763 13 C -0.949491 2.599756 0.678977 -0.004405 42.225419 0.56201746E+03 0.13975867E+05 10.511944 8.100790 0.456036 2.090901 0.999922 30.214077 87.011779 0.562524 0.437861 -1.059431 0.026778 0.054092 -0.044449 0.074958 -0.074998 0.112310 0.119658 0.042407 -0.168289 -0.216686 0.096036 0.120650 12.036294 10.196080 2.951177 -4.703880 10.649130 -5.099055 15.263672 0.006695 14 C 7.294446 3.031968 1.692066 -0.010414 41.480318 0.57159584E+03 0.14281136E+05 10.413340 8.182984 0.455813 2.089368 0.999918 30.433014 87.987673 0.558042 0.439304 -1.058048 -0.046041 0.046155 -0.031826 0.072546 0.155260 -0.030531 0.052338 0.107923 0.260485 -0.219669 0.097492 0.122178 11.788571 11.285200 -5.778596 0.713503 16.600618 -1.190000 7.479894 0.007414 15 C -5.380144 4.814415 8.674393 -0.000941 42.090891 0.55927484E+03 0.13891205E+05 10.487200 8.077051 0.460163 2.092472 0.999926 30.165459 86.831337 0.563741 0.437433 -1.059649 0.040154 0.019413 0.061653 0.076094 -0.025730 -0.093405 -0.108764 -0.008140 -0.413146 -0.216628 0.092162 0.124466 12.008384 8.497807 1.604043 3.328254 9.565161 4.905650 17.962186 0.007004 16 C -4.029140 4.883649 6.289222 -0.010447 41.266844 0.56467606E+03 0.14063848E+05 10.359862 8.108841 0.525593 2.111366 0.999962 30.346136 87.567710 0.563186 0.436666 -1.059756 0.057827 0.039210 -0.007700 0.070290 -0.087434 0.039067 -0.003241 -0.271513 0.315278 -0.218166 0.095038 0.123128 11.764055 19.942793 2.248628 -1.398922 7.682501 -0.330772 7.666869 0.011202 17 C 2.445491 4.375327 6.259187 -0.005013 42.084769 0.55646355E+03 0.13801766E+05 10.468898 8.035383 0.513105 2.108267 0.999923 30.160357 86.709648 0.567545 0.435119 -1.061225 -0.066955 0.001461 -0.026827 0.072144 0.029393 -0.048656 -0.002987 -0.323474 0.262172 -0.215747 0.093143 0.122604 12.020869 21.182950 -1.078318 1.288180 7.457996 -0.026592 7.421660 0.010857 18 C 4.053223 2.319935 5.416797 -0.007002 41.265173 0.56715840E+03 0.14141454E+05 10.370755 8.142895 0.478606 2.096970 0.999943 30.346596 87.623644 0.560314 0.438414 -1.058677 -0.029251 -0.062509 -0.026070 0.073774 -0.069191 -0.050330 -0.155740 0.132272 -0.051806 -0.219130 0.096944 0.122187 11.745309 8.134152 1.949978 2.217599 13.372787 6.137034 13.728988 0.008339 19 C -6.493394 6.321302 6.726589 -0.004525 42.256075 0.56249332E+03 0.13990825E+05 10.516930 8.104253 0.454248 2.090098 0.999922 30.228019 87.065022 0.562393 0.437865 -1.059416 -0.002951 0.073851 -0.012378 0.074939 0.066223 0.012630 0.000639 0.295716 0.327278 -0.216570 0.095774 0.120796 12.042306 8.335252 -3.618767 -0.114842 20.317130 0.350379 7.474537 0.006354 20 C 4.709279 4.767355 4.512117 -0.008996 41.408455 0.57039994E+03 0.14243068E+05 10.399137 8.172471 0.461766 2.091419 0.999926 30.403704 87.862989 0.558629 0.439095 -1.058228 -0.014232 0.024665 -0.066712 0.072536 -0.000645 0.038028 0.107839 0.035082 -0.523534 -0.219272 0.096829 0.122443 11.771869 7.911750 0.996316 -2.464810 9.004927 -3.976669 18.398931 0.007988 21 C 3.558741 2.868441 8.206991 -0.002647 42.207738 0.56203927E+03 0.13977987E+05 10.512889 8.104602 0.442077 2.086861 0.999912 30.209279 87.032216 0.561953 0.438256 -1.059083 -0.028068 -0.052682 0.044696 0.074572 -0.076539 0.111841 0.118397 0.046258 -0.170218 -0.216494 0.094763 0.121730 12.032309 10.212045 2.941952 -4.704404 10.642848 -5.103917 15.242033 0.007031 22 C -4.685196 2.436229 7.193902 -0.010311 41.504192 0.57172316E+03 0.14288229E+05 10.422675 8.186240 0.468908 2.093374 0.999933 30.451416 88.115700 0.557570 0.439556 -1.057666 0.046394 -0.045528 0.033239 0.073007 0.155375 -0.030646 0.051725 0.106647 0.258531 -0.219116 0.096893 0.122223 11.804243 11.316549 -5.796956 0.706832 16.626841 -1.201025 7.469339 0.007382 23 N -0.534051 5.699689 8.101870 -0.311222 42.412187 0.54605725E+03 0.13358720E+05 10.142802 7.680300 0.153296 2.050696 0.997759 29.397470 81.497713 0.618059 0.405088 -1.090169 -0.005733 0.012833 0.035724 0.038390 -0.030076 -0.067495 -0.065313 0.031432 -0.289576 -0.149386 0.059741 0.089645 11.726054 8.291858 1.629145 3.633549 8.736766 5.662336 18.149537 0.021961 24 N 5.544084 0.265626 2.722927 -0.333707 39.565893 0.53191754E+03 0.12906059E+05 9.590256 7.498806 0.284616 2.084762 0.999258 29.613714 81.312783 0.636774 0.396434 -1.097911 0.051192 -0.008216 -0.004767 0.052066 -0.072825 0.027527 0.020239 -0.187442 0.259058 -0.166083 0.070422 0.095662 10.893052 19.409798 1.491772 -0.726567 6.550137 0.168604 6.719222 0.019990 25 N 1.292727 1.010773 2.802812 -0.328470 41.187462 0.53088345E+03 0.12857216E+05 9.807135 7.467007 0.334022 2.104790 0.999359 29.298807 80.017871 0.642145 0.393845 -1.101207 -0.042673 0.017966 0.009390 0.047243 0.016701 -0.034779 0.013952 -0.221762 0.231851 -0.156251 0.066023 0.090228 11.300726 20.870812 -1.124919 1.336465 6.238722 0.337858 6.792644 0.020268 26 N -1.120590 3.984694 4.183958 -0.318124 40.727437 0.54762805E+03 0.13419642E+05 9.902687 7.704695 0.123368 2.036262 0.997678 29.710355 82.692987 0.614886 0.406496 -1.088179 -0.003623 -0.023377 -0.036704 0.043667 -0.055809 -0.042630 -0.099690 0.142320 -0.011580 -0.162389 0.068255 0.094134 11.283534 7.885252 2.058454 2.557837 11.587422 6.416178 14.377929 0.021751 27 N 5.277575 7.982558 2.165422 -0.330645 40.661490 0.52396327E+03 0.12636046E+05 9.681134 7.386073 0.406027 2.125666 0.999619 29.217897 79.381416 0.650486 0.390443 -1.104647 -0.016583 0.040009 0.018847 0.047232 0.048759 -0.008255 -0.008356 0.205033 0.245475 -0.154604 0.066356 0.088248 11.146451 7.200541 -3.788380 -0.525946 19.692944 0.188091 6.545867 0.019389 28 N -2.219273 0.302629 5.442655 -0.334722 39.389360 0.52977928E+03 0.12837569E+05 9.548236 7.473669 0.315011 2.093443 0.999413 29.598548 81.142808 0.639314 0.395370 -1.098963 0.025816 0.016146 -0.041877 0.051777 -0.016705 0.007060 0.082691 0.018321 -0.394480 -0.163336 0.067196 0.096140 10.842703 7.319912 1.164508 -3.246992 8.617052 -4.402865 16.591145 0.018221 29 N -4.518900 -1.272096 8.739261 -0.329207 40.663049 0.52359440E+03 0.12626045E+05 9.688463 7.387906 0.389058 2.121292 0.999572 29.190165 79.325522 0.649763 0.390912 -1.104218 -0.032863 -0.007620 0.033298 0.047401 -0.066594 0.066415 0.094889 0.014320 -0.120633 -0.158951 0.066646 0.092305 11.159920 9.002951 2.810847 -5.115355 10.058309 -5.244120 14.418500 0.019222 30 N 6.642767 3.947691 1.464230 -0.336880 39.024556 0.52419754E+03 0.12659538E+05 9.454684 7.407368 0.358826 2.105740 0.999569 29.545098 80.668472 0.646129 0.392522 -1.101750 0.020526 -0.046999 -0.007973 0.051902 0.111283 -0.041447 0.034094 0.060846 0.220751 -0.163694 0.069444 0.094250 10.729422 9.179488 -5.344093 0.230941 16.369012 -0.982421 6.639766 0.018786 31 N 3.143301 -0.231492 0.784098 -0.328548 41.215868 0.53127482E+03 0.12870064E+05 9.815814 7.472971 0.324184 2.102023 0.999322 29.300249 80.052562 0.641425 0.394184 -1.100885 0.006548 -0.015282 -0.043655 0.046713 -0.026988 -0.070031 -0.068258 0.026411 -0.306425 -0.155530 0.065565 0.089965 11.311186 8.027348 1.552518 3.467647 8.444568 5.407567 17.461643 0.020940 32 N -2.934834 5.202571 6.163041 -0.318633 40.752280 0.54802704E+03 0.13431912E+05 9.906409 7.707304 0.123200 2.036053 0.997680 29.721808 82.733496 0.614803 0.406475 -1.088189 -0.042985 0.002964 0.006335 0.043550 -0.074017 0.028540 0.021554 -0.177980 0.251557 -0.162425 0.068405 0.094020 11.287959 20.206708 1.538998 -0.738121 6.739142 0.178967 6.918027 0.022162 33 N 1.316523 4.457424 6.083156 -0.311526 42.424224 0.54622839E+03 0.13363922E+05 10.144459 7.681290 0.153995 2.050837 0.997767 29.402488 81.514091 0.618046 0.405066 -1.090187 0.034720 -0.014151 -0.008489 0.038442 0.014084 -0.033842 0.015477 -0.209513 0.229430 -0.149320 0.059784 0.089536 11.728226 21.756480 -1.164472 1.400607 6.422775 0.352335 7.005423 0.022335 34 N 3.729840 1.483503 4.702010 -0.333833 39.517251 0.53113126E+03 0.12881776E+05 9.581407 7.492419 0.282596 2.084462 0.999245 29.595885 81.238344 0.637175 0.396345 -1.098010 0.004227 0.023156 0.045425 0.051161 -0.055006 -0.044332 -0.102131 0.138390 -0.026398 -0.163715 0.068976 0.094739 10.882548 7.633746 1.967047 2.431833 11.201712 6.136429 13.812187 0.020374 35 N -2.668325 -2.514361 6.720546 -0.329898 40.673821 0.52375031E+03 0.12630312E+05 9.687918 7.387316 0.392338 2.122045 0.999580 29.200343 79.345897 0.650034 0.390733 -1.104382 0.016533 -0.040116 -0.019013 0.047372 0.045108 -0.012500 0.001965 0.216759 0.250806 -0.159272 0.067095 0.092177 11.159451 7.209471 -3.788503 -0.527910 19.725042 0.188571 6.543839 0.019634 36 N 4.828523 5.165568 3.443313 -0.336626 39.020405 0.52410671E+03 0.12657719E+05 9.459196 7.410700 0.346734 2.102768 0.999520 29.527726 80.641419 0.645417 0.392943 -1.101374 -0.025254 -0.015864 0.041764 0.051319 -0.012842 0.011935 0.076087 0.007772 -0.408093 -0.162683 0.069485 0.093199 10.734695 7.256252 1.145003 -3.198144 8.529576 -4.351735 16.418257 0.019156 37 N 7.128150 6.740293 0.146707 -0.330406 40.652079 0.52378782E+03 0.12631757E+05 9.685110 7.388946 0.392288 2.122166 0.999575 29.200375 79.354135 0.649766 0.390878 -1.104253 0.031482 0.007342 -0.033380 0.046468 -0.061223 0.070669 0.086157 0.002907 -0.137352 -0.153345 0.066499 0.086847 11.151112 8.999360 2.799617 -5.108859 10.045291 -5.239345 14.408684 0.019748 38 N -4.033517 1.520506 7.421738 -0.335330 39.461280 0.53090092E+03 0.12872284E+05 9.562144 7.483429 0.312491 2.092397 0.999404 29.623113 81.249010 0.638624 0.395566 -1.098765 -0.020865 0.047169 0.007713 0.052151 0.107734 -0.046020 0.043594 0.067331 0.222695 -0.166208 0.069982 0.096226 10.859459 9.283234 -5.418129 0.225394 16.591788 -0.993552 6.703354 0.018627 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.752087 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= 41435 The rms potential error without charges in kcal/mol is= 6.25756 The rms potential error with partial charges in kcal/mol is= 1.16981 The RRMSE value at monopole order= 0.18694 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.16285 The RRMSE value at monopole order with cloud penetration is= 0.18583 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76952 The RRMSE value at dipole order= 0.12297 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75344 The RRMSE value at dipole order with cloud penetration= 0.12040 ****************************************************** 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.