58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.308100 0.000000 0.000000 }, { 0.465586 9.152866 0.000000 }, { 1.747808 4.117174 8.021101 }] Fe 3.017840 7.044258 3.446025 1.276000 Fe 7.503654 6.225782 4.575076 1.276549 P 5.483647 5.876051 1.940625 1.324168 P 1.403811 4.222472 3.733020 1.330048 P 5.037847 7.393989 6.080476 1.324142 P 9.117683 9.047568 4.288081 1.330058 H 6.122328 6.944375 -0.017646 0.165298 H 7.061958 9.772025 7.657745 0.176537 H 2.370407 2.901747 5.382159 0.169841 H 3.008505 4.328856 5.411035 0.152454 H 8.531712 6.905808 0.144380 0.122402 H 8.494094 5.899986 1.349951 0.119405 H 7.242475 3.739961 1.093276 0.119348 H 8.269943 7.546944 7.753998 0.126988 H 5.294222 3.852299 5.477610 0.115508 H 5.307803 11.550241 5.854602 0.121439 H 3.887155 10.260051 4.273643 0.120526 H 2.990479 1.755894 2.910858 0.129962 H 2.651358 2.208491 0.017646 0.165271 H 3.459536 3.498015 0.363356 0.176496 H 8.151087 10.368293 2.638942 0.169862 H 7.512989 8.941184 2.610066 0.152459 H 1.989782 6.364232 7.876721 0.122385 H 2.027400 7.370054 6.671150 0.119416 H 3.279019 9.530079 6.927825 0.119361 H 2.251551 5.723096 0.267103 0.127004 H 5.227272 9.417741 2.543491 0.115546 H 5.213691 1.719799 2.166499 0.121432 H 6.634339 3.009989 3.747458 0.120507 H 7.531015 11.514146 5.110243 0.129956 C 6.027130 6.002731 0.194913 -0.422607 C 2.736142 3.605532 4.823890 -0.445050 C 8.523799 5.966356 0.382607 -0.141997 C 7.298808 3.851316 0.131546 -0.140914 C 5.101433 2.971820 5.117462 -0.136537 C 4.171185 10.857144 3.564577 -0.139007 C 4.494364 7.267309 7.826188 -0.422576 C 7.785352 9.664508 3.197211 -0.445065 C 1.997695 7.303684 7.638494 -0.142027 C 3.222686 9.418724 7.889555 -0.140926 C 5.420061 10.298220 2.903639 -0.136533 C 6.350309 2.412896 4.456524 -0.139020 N 9.053764 9.425191 7.816563 0.131828 N 3.962624 3.071555 4.134878 0.119300 N 1.467730 3.844849 0.204538 0.131900 N 6.558870 10.198485 3.886223 0.119130 O 4.413139 6.963369 2.016505 -0.737682 O 6.689712 6.220229 2.790541 -0.761036 O 1.919583 5.478935 3.036789 -0.753472 O 8.611983 4.565180 4.744481 -0.728421 O 4.953397 4.483597 2.172916 -0.728017 O 1.031817 3.172293 2.719153 -0.686516 O 6.108355 6.306671 6.004596 -0.737536 O 3.831782 7.049811 5.230560 -0.761196 O 8.601911 7.791105 4.984312 -0.753249 O 1.909511 8.704860 3.276620 -0.728552 O 5.568097 8.786443 5.848185 -0.728044 O 9.489677 10.097747 5.301948 -0.686544 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 3.017840 7.044258 3.446025 1.276000 101.866693 0.23132295E+04 0.77335040E+05 16.999714 15.081415 0.232943 1.933985 0.999853 46.345258 128.140764 0.496880 0.368720 -1.171713 -0.000332 0.010625 -0.031405 0.033156 0.014071 0.019447 -0.016653 -0.062158 0.220020 -0.074271 -0.004293 0.078564 18.356740 20.340767 -0.655380 -0.275848 19.137020 4.220259 15.592432 4.592347 2 Fe 7.503654 6.225782 4.575076 1.276549 101.812835 0.23117420E+04 0.77275506E+05 16.997432 15.079577 0.232794 1.934005 0.999854 46.327221 128.096955 0.496745 0.368867 -1.171556 0.000333 -0.010648 0.031430 0.033186 0.014309 0.019192 -0.018327 -0.063128 0.220898 -0.074980 -0.004403 0.079383 18.354171 20.337711 -0.655228 -0.275604 19.134310 4.219501 15.590490 4.592892 3 P 5.483647 5.876051 1.940625 1.324168 62.946781 0.11967582E+04 0.35715549E+05 12.854478 11.073679 0.442755 1.926001 0.999749 48.428692 149.554180 0.534129 0.384245 -1.101785 -0.005107 0.046893 0.055186 0.072598 -0.011359 0.034694 -0.012417 0.022785 -0.064709 -0.041477 -0.005249 0.046727 13.793557 15.383259 -0.129122 -0.759733 12.499057 1.495257 13.498356 -0.003150 4 P 1.403811 4.222472 3.733020 1.330048 59.582757 0.11711688E+04 0.34864998E+05 12.754747 11.239011 0.228649 1.867321 0.999694 48.628580 151.419654 0.508707 0.404453 -1.084591 -0.052811 0.022659 -0.031389 0.065481 0.011175 -0.060973 -0.058720 0.023024 0.131835 -0.074104 -0.031890 0.105994 13.541974 14.638159 -0.764215 -0.029161 14.463744 -0.079345 11.524020 0.008906 5 P 5.037847 7.393989 6.080476 1.324142 62.946388 0.11967603E+04 0.35715728E+05 12.854630 11.073865 0.442558 1.925939 0.999749 48.428285 149.554537 0.534111 0.384258 -1.101773 0.005084 -0.046914 -0.055089 0.072536 -0.011402 0.034643 -0.012447 0.022713 -0.064628 -0.041427 -0.005266 0.046693 13.793673 15.383371 -0.128936 -0.759550 12.499232 1.495249 13.498415 -0.003162 6 P 9.117683 9.047568 4.288081 1.330058 59.583246 0.11711731E+04 0.34865111E+05 12.754751 11.238975 0.228900 1.867391 0.999694 48.629000 151.420299 0.508713 0.404449 -1.084595 0.052817 -0.022659 0.031397 0.065489 0.011190 -0.060935 -0.058756 0.022976 0.131685 -0.074098 -0.031870 0.105967 13.542025 14.638373 -0.764517 -0.029195 14.463657 -0.079169 11.524047 0.008938 7 H 6.122328 6.944375 -0.017646 0.165298 0.892048 0.67239959E+01 0.63085608E+02 1.534836 1.519966 -0.742986 2.553172 0.999853 3.118388 8.481890 0.506678 1.288462 -0.709062 0.000766 0.025596 -0.011892 0.028234 -0.001993 -0.001088 -0.002225 -0.005305 -0.025245 -0.008912 0.001189 0.007724 1.530857 1.365077 0.007837 0.008424 1.833359 -0.095334 1.394136 -0.000726 8 H 7.061958 9.772025 7.657745 0.176537 0.812086 0.59000731E+01 0.54819601E+02 1.559118 1.513956 -1.182491 2.349018 0.995903 3.486891 10.173006 0.452509 1.456801 -0.672023 -0.017358 -0.008270 -0.023271 0.030187 -0.004831 -0.000677 0.001608 -0.000642 -0.013605 -0.004914 -0.002422 0.007336 1.580277 1.788150 0.174115 0.328022 1.375755 0.115637 1.576925 -0.001150 9 H 2.370407 2.901747 5.382159 0.169841 0.883367 0.66703345E+01 0.63517310E+02 1.612189 1.580743 -1.128166 2.365290 0.996723 3.491352 10.107879 0.457884 1.404773 -0.682322 -0.009991 -0.021448 0.017066 0.029173 -0.003815 -0.006349 -0.001093 -0.001045 0.004336 -0.008112 0.001131 0.006980 1.624323 1.554466 0.217675 -0.170899 1.813445 -0.266691 1.505059 0.005903 10 H 3.008505 4.328856 5.411035 0.152454 0.980505 0.75722120E+01 0.74114072E+02 1.702260 1.663565 -1.133116 2.354482 0.996522 3.562247 10.312453 0.456604 1.370529 -0.689452 0.008065 0.016955 0.019176 0.026837 0.000884 -0.005315 0.008196 0.005119 0.004218 -0.010740 0.001158 0.009581 1.714630 1.523806 0.100642 0.083609 2.047051 0.354422 1.573035 -0.000628 11 H 8.531712 6.905808 0.144380 0.122402 0.938463 0.69966254E+01 0.65670987E+02 1.524367 1.500045 -0.603870 2.593593 0.999943 3.150493 8.308660 0.541091 1.206010 -0.727776 0.004400 0.030283 -0.009965 0.032182 0.002028 0.003007 -0.004113 -0.006867 -0.025832 -0.010599 0.001664 0.008935 1.522201 1.309410 -0.007143 -0.025605 1.891944 -0.172404 1.365247 -0.000549 12 H 8.494094 5.899986 1.349951 0.119405 0.958524 0.74022646E+01 0.72777209E+02 1.723655 1.679083 -1.424216 2.195560 0.992379 4.011461 12.032236 0.436178 1.428272 -0.675470 0.002850 -0.004282 0.032100 0.032510 0.003899 -0.001073 -0.000766 -0.000892 0.010621 -0.005703 0.001390 0.004314 1.744607 1.514453 -0.031892 -0.055873 1.402457 0.005541 2.316910 -0.013223 13 H 7.242475 3.739961 1.093276 0.119348 0.985298 0.76164419E+01 0.75167397E+02 1.736331 1.687932 -1.317634 2.243889 0.993557 3.945120 11.727081 0.442425 1.402779 -0.680788 0.002132 -0.006733 0.030129 0.030945 0.001579 -0.001822 -0.000484 -0.018294 0.019067 -0.012626 0.005645 0.006981 1.761434 1.511299 -0.001656 -0.128215 1.448379 -0.130573 2.324625 -0.014474 14 H 8.269943 7.546944 7.753998 0.126988 0.939347 0.70102623E+01 0.67015077E+02 1.628263 1.581386 -0.899328 2.460312 0.997439 3.457146 9.752941 0.478955 1.337744 -0.696627 -0.026709 -0.015396 -0.016592 0.035010 0.000233 0.005841 0.000163 -0.002970 -0.030647 -0.012352 0.005677 0.006675 1.643145 1.939661 0.240264 0.284120 1.434860 0.144513 1.554913 -0.000953 15 H 5.294222 3.852299 5.477610 0.115508 1.009554 0.75595318E+01 0.73478027E+02 1.688042 1.624751 -0.933442 2.428462 0.997617 3.569408 10.080253 0.481209 1.309513 -0.701911 0.010313 0.027238 0.011363 0.031264 -0.002882 0.005940 0.003308 0.001979 -0.006552 -0.008564 0.002260 0.006304 1.709028 1.463136 0.149892 0.040742 2.225712 0.293772 1.438235 0.000194 16 H 5.307803 11.550241 5.854602 0.121439 0.946191 0.71841167E+01 0.68586270E+02 1.590579 1.564177 -0.717970 2.536480 0.999511 3.369993 9.272464 0.502357 1.277114 -0.710020 -0.003608 -0.024932 0.023443 0.034412 0.002489 -0.001255 -0.006544 0.008800 0.007981 -0.009512 0.002037 0.007475 1.597915 1.429751 0.106976 -0.127339 1.635299 -0.360768 1.728693 0.007231 17 H 3.887155 10.260051 4.273643 0.120526 0.931394 0.72364932E+01 0.70682314E+02 1.687393 1.657759 -1.328906 2.241573 0.992682 3.949086 11.771867 0.440329 1.424117 -0.676568 -0.007191 -0.019412 0.020365 0.029039 0.001197 -0.004689 -0.001057 -0.009063 0.017724 -0.009029 0.001334 0.007695 1.703013 1.551689 0.172217 -0.182254 1.774005 -0.369575 1.783346 0.007302 18 H 2.990479 1.755894 2.910858 0.129962 0.950357 0.71274361E+01 0.68715188E+02 1.663157 1.610757 -1.003302 2.406279 0.996670 3.591799 10.320862 0.465402 1.365080 -0.690117 -0.025255 -0.000303 -0.024698 0.035326 0.000912 0.006180 0.005663 0.001336 0.016136 -0.007340 -0.003598 0.010938 1.684218 1.915227 -0.107997 0.396802 1.412123 -0.102961 1.725302 0.000728 19 H 2.651358 2.208491 0.017646 0.165271 0.892033 0.67237619E+01 0.63082446E+02 1.534782 1.519911 -0.742899 2.553206 0.999853 3.118290 8.481375 0.506704 1.288413 -0.709074 -0.000769 -0.025591 0.011900 0.028233 -0.001991 -0.001090 -0.002227 -0.005307 -0.025227 -0.008908 0.001187 0.007721 1.530803 1.365024 0.007838 0.008423 1.833305 -0.095333 1.394081 -0.000755 20 H 3.459536 3.498015 0.363356 0.176496 0.812073 0.58998801E+01 0.54817002E+02 1.559071 1.513909 -1.182283 2.349107 0.995906 3.486748 10.172297 0.452529 1.456758 -0.672032 0.017352 0.008268 0.023280 0.030189 -0.004828 -0.000676 0.001610 -0.000643 -0.013589 -0.004910 -0.002420 0.007330 1.580230 1.788103 0.174114 0.328017 1.375712 0.115635 1.576875 -0.001167 21 H 8.151087 10.368293 2.638942 0.169862 0.883333 0.66700395E+01 0.63513965E+02 1.612166 1.580723 -1.128223 2.365277 0.996723 3.491289 10.107740 0.457879 1.404799 -0.682317 0.009990 0.021446 -0.017067 0.029172 -0.003818 -0.006347 -0.001094 -0.001044 0.004345 -0.008113 0.001132 0.006980 1.624299 1.554446 0.217669 -0.170897 1.813412 -0.266683 1.505040 0.005898 22 H 7.512989 8.941184 2.610066 0.152459 0.980519 0.75722995E+01 0.74114761E+02 1.702234 1.663540 -1.133102 2.354473 0.996524 3.562242 10.312253 0.456624 1.370472 -0.689463 -0.008064 -0.016948 -0.019178 0.026834 0.000884 -0.005313 0.008197 0.005124 0.004220 -0.010741 0.001160 0.009581 1.714605 1.523779 0.100637 0.083605 2.047020 0.354417 1.573015 -0.000610 23 H 1.989782 6.364232 7.876721 0.122385 0.938451 0.69964787E+01 0.65669144E+02 1.524348 1.500025 -0.603868 2.593593 0.999943 3.150443 8.308448 0.541098 1.206003 -0.727778 -0.004392 -0.030279 0.009969 0.032179 0.002024 0.003004 -0.004114 -0.006869 -0.025828 -0.010596 0.001662 0.008934 1.522182 1.309391 -0.007145 -0.025604 1.891928 -0.172404 1.365227 -0.000559 24 H 2.027400 7.370054 6.671150 0.119416 0.958447 0.74015548E+01 0.72769151E+02 1.723637 1.679064 -1.424433 2.195488 0.992378 4.011363 12.032212 0.436153 1.428377 -0.675451 -0.002846 0.004272 -0.032098 0.032506 0.003897 -0.001074 -0.000764 -0.000888 0.010651 -0.005707 0.001387 0.004319 1.744589 1.514434 -0.031892 -0.055877 1.402439 0.005540 2.316895 -0.013205 25 H 3.279019 9.530079 6.927825 0.119361 0.985213 0.76156584E+01 0.75158481E+02 1.736312 1.687912 -1.317900 2.243798 0.993554 3.945016 11.727061 0.442397 1.402890 -0.680767 -0.002127 0.006737 -0.030123 0.030940 0.001574 -0.001823 -0.000485 -0.018294 0.019085 -0.012628 0.005644 0.006984 1.761416 1.511278 -0.001656 -0.128220 1.448360 -0.130575 2.324612 -0.014453 26 H 2.251551 5.723096 0.267103 0.127004 0.939285 0.70096012E+01 0.67006758E+02 1.628154 1.581281 -0.899122 2.460408 0.997442 3.456920 9.751959 0.478988 1.337692 -0.696638 0.026707 0.015386 0.016599 0.035008 0.000232 0.005842 0.000167 -0.002962 -0.030633 -0.012348 0.005678 0.006670 1.643033 1.939528 0.240246 0.284098 1.434767 0.144500 1.554806 -0.000962 27 H 5.227272 9.417741 2.543491 0.115546 1.009453 0.75585746E+01 0.73466504E+02 1.687943 1.624659 -0.933237 2.428573 0.997619 3.569192 10.079538 0.481217 1.309531 -0.701907 -0.010319 -0.027240 -0.011360 0.031266 -0.002877 0.005939 0.003306 0.001977 -0.006561 -0.008560 0.002258 0.006302 1.708926 1.463055 0.149888 0.040742 2.225566 0.293748 1.438156 0.000204 28 H 5.213691 1.719799 2.166499 0.121432 0.946181 0.71840076E+01 0.68585001E+02 1.590574 1.564172 -0.717986 2.536477 0.999511 3.369958 9.272367 0.502354 1.277126 -0.710018 0.003605 0.024931 -0.023445 0.034412 0.002490 -0.001255 -0.006545 0.008803 0.007986 -0.009515 0.002038 0.007477 1.597910 1.429743 0.106975 -0.127337 1.635293 -0.360773 1.728696 0.007227 29 H 6.634339 3.009989 3.747458 0.120507 0.931464 0.72372153E+01 0.70691366E+02 1.687496 1.657855 -1.329115 2.241466 0.992680 3.949353 11.772957 0.440310 1.424140 -0.676563 0.007189 0.019410 -0.020366 0.029037 0.001196 -0.004689 -0.001059 -0.009062 0.017729 -0.009029 0.001332 0.007697 1.703120 1.551773 0.172235 -0.182272 1.774124 -0.369618 1.783461 0.007295 30 H 7.531015 11.514146 5.110243 0.129956 0.950409 0.71279477E+01 0.68721476E+02 1.663224 1.610819 -1.003385 2.406230 0.996669 3.591966 10.321504 0.465391 1.365087 -0.690115 0.025254 0.000300 0.024696 0.035324 0.000911 0.006178 0.005664 0.001344 0.016136 -0.007342 -0.003596 0.010938 1.684286 1.915305 -0.108005 0.396829 1.412174 -0.102969 1.725378 0.000742 31 C 6.027130 6.002731 0.194913 -0.422607 31.924612 0.55642668E+03 0.13861764E+05 8.658083 7.767418 -0.211620 1.913043 0.995317 31.998245 93.537227 0.604671 0.406609 -1.074597 0.070322 -0.031993 -0.065331 0.101177 -0.034604 0.015098 0.007697 0.004666 -0.204267 -0.071889 0.002912 0.068977 9.215913 10.544067 -1.545731 -1.230159 7.170356 0.648232 9.933317 -0.004645 32 C 2.736142 3.605532 4.823890 -0.445050 32.227511 0.56484093E+03 0.14162653E+05 8.735416 7.816205 -0.322533 1.866411 0.996268 32.898119 97.337973 0.602269 0.405599 -1.072351 0.088846 -0.046428 -0.014262 0.101255 0.001621 -0.060566 0.046849 0.006957 0.021359 -0.075454 -0.002841 0.078295 9.349048 11.510212 -2.622194 0.192439 9.659632 -0.114163 6.877299 0.009007 33 C 8.523799 5.966356 0.382607 -0.141997 24.514773 0.41436503E+03 0.96881748E+04 7.523315 6.906905 -0.303078 1.912075 0.996966 28.768548 84.246331 0.606781 0.431733 -1.047807 0.014412 -0.054433 -0.057153 0.080231 0.011413 0.005063 0.014202 0.030286 -0.142234 -0.050868 0.007209 0.043659 7.816502 9.454752 -0.582431 -0.661042 6.682006 0.664719 7.312748 -0.012608 34 C 7.298808 3.851316 0.131546 -0.140914 24.130221 0.41293185E+03 0.96602302E+04 7.456325 6.896001 -0.327254 1.904944 0.996678 28.878184 84.991239 0.606247 0.431865 -1.046217 0.060778 0.029110 -0.052793 0.085606 -0.010622 -0.003962 -0.000776 -0.040525 -0.152937 -0.051281 0.002914 0.048368 7.709319 8.801203 -0.868396 -0.884195 7.070228 0.515839 7.256525 -0.014691 35 C 5.101433 2.971820 5.117462 -0.136537 24.208157 0.39885816E+03 0.92102531E+04 7.369643 6.697309 -0.052500 1.994711 0.997890 28.198892 81.288909 0.628984 0.421710 -1.057052 0.016402 -0.027991 -0.076053 0.082684 -0.010276 0.023798 0.016032 0.060442 -0.016502 -0.041834 -0.002586 0.044420 7.702146 9.362842 -0.926572 -0.032340 7.411902 0.365736 6.331693 0.004262 36 C 4.171185 10.857144 3.564577 -0.139007 24.857767 0.41986087E+03 0.98665647E+04 7.631696 6.974760 -0.420312 1.878733 0.995721 28.902524 85.347052 0.599875 0.434495 -1.044282 0.072231 0.038345 -0.013575 0.082897 -0.009116 -0.011398 0.043060 -0.002871 -0.040865 -0.047344 0.000708 0.046636 7.968262 9.174137 -0.857004 -0.431456 8.291223 0.496631 6.439426 0.004377 37 C 4.494364 7.267309 7.826188 -0.422576 31.920134 0.55633145E+03 0.13858783E+05 8.657333 7.766789 -0.211560 1.913105 0.995315 31.995042 93.525449 0.604692 0.406612 -1.074596 -0.070279 0.031964 0.065271 0.101100 -0.034595 0.015066 0.007696 0.004659 -0.203845 -0.071747 0.002851 0.068896 9.215078 10.543137 -1.545515 -1.229900 7.169833 0.648120 9.932264 -0.004670 38 C 7.785352 9.664508 3.197211 -0.445065 32.227624 0.56483793E+03 0.14162576E+05 8.735440 7.816174 -0.322602 1.866388 0.996268 32.898361 97.339082 0.602271 0.405598 -1.072351 -0.088833 0.046441 0.014241 0.101247 0.001612 -0.060560 0.046861 0.006995 0.021342 -0.075452 -0.002850 0.078303 9.349109 11.510406 -2.622320 0.192375 9.659620 -0.114085 6.877303 0.008999 39 C 1.997695 7.303684 7.638494 -0.142027 24.513198 0.41433024E+03 0.96871455E+04 7.522952 6.906567 -0.303199 1.912072 0.996963 28.767050 84.240647 0.606803 0.431727 -1.047812 -0.014418 0.054409 0.057158 0.080220 0.011402 0.005038 0.014220 0.030298 -0.142072 -0.050825 0.007199 0.043626 7.816127 9.454239 -0.582426 -0.661036 6.681719 0.664665 7.312421 -0.012621 40 C 3.222686 9.418724 7.889555 -0.140926 24.127970 0.41288065E+03 0.96586987E+04 7.455779 6.895506 -0.327327 1.904967 0.996674 28.875804 84.981785 0.606280 0.431856 -1.046226 -0.060772 -0.029093 0.052812 0.085608 -0.010635 -0.003984 -0.000788 -0.040509 -0.152750 -0.051223 0.002887 0.048336 7.708748 8.800503 -0.868286 -0.884121 7.069665 0.515767 7.256075 -0.014702 41 C 5.420061 10.298220 2.903639 -0.136533 24.207046 0.39883456E+03 0.92095553E+04 7.369336 6.697038 -0.052415 1.994752 0.997890 28.198038 81.285299 0.629008 0.421700 -1.057060 -0.016414 0.027989 0.076052 0.082685 -0.010264 0.023798 0.016022 0.060452 -0.016502 -0.041823 -0.002601 0.044423 7.701822 9.362497 -0.926434 -0.032235 7.411495 0.365638 6.331473 0.004251 42 C 6.350309 2.412896 4.456524 -0.139020 24.857494 0.41985447E+03 0.98664072E+04 7.631628 6.974676 -0.420438 1.878689 0.995720 28.902971 85.349201 0.599881 0.434491 -1.044281 -0.072232 -0.038351 0.013574 0.082901 -0.009123 -0.011399 0.043053 -0.002850 -0.040831 -0.047335 0.000706 0.046629 7.968191 9.173859 -0.856961 -0.431474 8.291262 0.496637 6.439452 0.004374 43 N 9.053764 9.425191 7.816563 0.131828 22.880933 0.36983576E+03 0.81114322E+04 6.612114 6.128054 0.172219 2.168278 0.998256 21.988670 55.533637 0.733415 0.380774 -1.120327 -0.023404 -0.001291 0.109708 0.112184 -0.015382 0.006018 0.018407 0.025637 -0.375706 -0.127435 0.044767 0.082668 6.880714 9.035280 -1.010431 -0.026133 6.700928 0.336947 4.905934 -0.289980 44 N 3.962624 3.071555 4.134878 0.119300 23.953793 0.37730552E+03 0.83262797E+04 6.867981 6.218187 0.179991 2.167887 0.998353 22.219833 56.501462 0.722242 0.384296 -1.116471 -0.050329 -0.069197 0.093567 0.126791 -0.041193 0.014588 0.081863 0.079604 -0.094192 -0.118554 0.039440 0.079113 7.285568 9.180166 -1.727408 0.264619 7.322592 1.018364 5.353946 0.155016 45 N 1.467730 3.844849 0.204538 0.131900 22.874961 0.36972375E+03 0.81086597E+04 6.612362 6.128299 0.171401 2.168050 0.998256 21.984603 55.528954 0.733163 0.380920 -1.120179 0.023355 0.001272 -0.109221 0.111697 -0.015369 0.005977 0.018369 0.025625 -0.374315 -0.126969 0.044545 0.082424 6.880975 9.035677 -1.010502 -0.026138 6.701125 0.336965 4.906123 -0.289341 46 N 6.558870 10.198485 3.886223 0.119130 23.958248 0.37739574E+03 0.83289654E+04 6.869513 6.219475 0.179209 2.167586 0.998351 22.222335 56.514542 0.722055 0.384363 -1.116395 0.050310 0.069169 -0.093529 0.126740 -0.041174 0.014563 0.081831 0.079592 -0.094133 -0.118503 0.039414 0.079090 7.287257 9.182425 -1.727962 0.264662 7.324347 1.018591 5.355000 0.154831 47 O 4.413139 6.963369 2.016505 -0.737682 36.350216 0.63620415E+03 0.15868964E+05 8.538406 7.676293 0.425710 2.163573 0.997375 29.297863 77.128712 0.706995 0.347326 -1.154412 -0.010072 0.045345 -0.059509 0.075491 -0.012870 0.003524 -0.001851 0.012583 -0.035995 -0.012499 -0.008306 0.020805 9.033478 10.966063 -3.027919 -2.336042 8.672083 1.466490 7.462288 0.078015 48 O 6.689712 6.220229 2.790541 -0.761036 44.615254 0.81781159E+03 0.21761809E+05 9.865763 8.824915 0.031787 2.026190 0.995213 30.651409 83.863273 0.644563 0.357108 -1.144248 0.028193 0.009513 -0.037867 0.048159 -0.001627 -0.008901 -0.005152 -0.000089 -0.044431 -0.019042 0.008535 0.010507 10.393944 12.067866 1.573870 4.208571 7.239777 2.234123 11.874189 0.081154 49 O 1.919583 5.478935 3.036789 -0.753472 44.914524 0.86557423E+03 0.23408070E+05 9.999692 9.146141 -0.213056 1.943944 0.994371 31.167793 86.523851 0.624945 0.362412 -1.137791 -0.002908 -0.028181 -0.090154 0.094500 0.002799 0.000536 -0.017446 -0.011782 0.048406 -0.016098 -0.010608 0.026706 10.456978 9.627439 3.580976 0.139660 13.445334 -0.733908 8.298161 0.090932 50 O 8.611983 4.565180 4.744481 -0.728421 36.664652 0.65674254E+03 0.16536687E+05 8.643239 7.857949 0.327940 2.135373 0.996299 29.431875 78.230705 0.689919 0.352577 -1.148365 -0.019862 -0.074402 0.066372 0.101663 -0.004821 -0.018751 -0.000990 0.014997 0.021434 -0.016600 -0.007937 0.024537 9.123949 11.280297 -2.533493 -2.390319 9.018515 0.900129 7.073036 0.084070 51 O 4.953397 4.483597 2.172916 -0.728017 38.335617 0.74969506E+03 0.19372458E+05 8.753248 8.345558 0.775061 2.272366 0.997116 29.556122 77.735651 0.680376 0.348383 -1.160126 -0.049158 -0.100447 0.022951 0.114162 0.018346 0.014119 -0.000383 -0.020006 -0.061076 -0.029321 -0.002723 0.032044 8.936982 8.133037 2.457571 -0.854707 11.354463 -1.551795 7.323446 0.035934 52 O 1.031817 3.172293 2.719153 -0.686516 34.520237 0.66446259E+03 0.16664626E+05 8.177507 7.863276 0.740194 2.287373 0.994801 28.422047 73.715764 0.699863 0.348954 -1.159308 -0.013322 -0.070438 -0.066627 0.097869 0.013454 -0.000393 0.012098 -0.042481 0.009969 -0.027305 -0.001439 0.028744 8.309201 7.161226 1.106301 1.085812 8.770800 1.107641 8.995576 -0.024115 53 O 6.108355 6.306671 6.004596 -0.737536 36.345098 0.63610268E+03 0.15865824E+05 8.537772 7.675813 0.424940 2.163388 0.997369 29.295079 77.120276 0.706998 0.347338 -1.154400 0.010019 -0.045345 0.059575 0.075536 -0.012924 0.003507 -0.001852 0.012571 -0.035998 -0.012496 -0.008352 0.020847 9.032748 10.965043 -3.027576 -2.335695 8.671490 1.466306 7.461710 0.078221 54 O 3.831782 7.049811 5.230560 -0.761196 44.617074 0.81784576E+03 0.21762823E+05 9.865667 8.824829 0.032526 2.026390 0.995217 30.652773 83.865664 0.644599 0.357086 -1.144272 -0.028248 -0.009506 0.037783 0.048123 -0.001681 -0.008911 -0.005178 -0.000082 -0.044283 -0.019026 0.008532 0.010494 10.393835 12.067711 1.573902 4.208507 7.239746 2.234132 11.874047 0.080982 55 O 8.601911 7.791105 4.984312 -0.753249 44.907954 0.86542768E+03 0.23403128E+05 9.998879 9.145476 -0.213287 1.943920 0.994367 31.164808 86.513899 0.624957 0.362421 -1.137783 0.002996 0.028242 0.090158 0.094526 0.002761 0.000586 -0.017409 -0.011694 0.048608 -0.016088 -0.010611 0.026699 10.456099 9.626596 3.580523 0.139631 13.444144 -0.733840 8.297558 0.091161 56 O 1.909511 8.704860 3.276620 -0.728552 36.668080 0.65680928E+03 0.16538745E+05 8.643577 7.858186 0.328659 2.135550 0.996306 29.434017 78.236636 0.689932 0.352563 -1.148380 0.019908 0.074367 -0.066383 0.101653 -0.004809 -0.018709 -0.001010 0.014972 0.021512 -0.016581 -0.007913 0.024495 9.124357 11.280818 -2.533767 -2.390479 9.018945 0.900268 7.073309 0.083887 57 O 5.568097 8.786443 5.848185 -0.728044 38.336174 0.74970856E+03 0.19372917E+05 8.753382 8.345675 0.775018 2.272348 0.997116 29.556192 77.736356 0.680365 0.348387 -1.160121 0.049120 0.100454 -0.022973 0.114156 0.018337 0.014070 -0.000386 -0.019991 -0.060974 -0.029259 -0.002751 0.032009 8.937128 8.133197 2.457730 -0.854724 11.354625 -1.551817 7.323561 0.035938 58 O 9.489677 10.097747 5.301948 -0.686544 34.524819 0.66457648E+03 0.16668190E+05 8.178152 7.863876 0.740056 2.287293 0.994803 28.424340 73.723164 0.699847 0.348947 -1.159314 0.013385 0.070501 0.066563 0.097878 0.013441 -0.000332 0.012158 -0.042481 0.009613 -0.027232 -0.001592 0.028824 8.309865 7.161769 1.106367 1.085899 8.771470 1.107766 8.996356 -0.024160 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.569961 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= 174 The rms potential error without charges in kcal/mol is= 1.96332 The rms potential error with partial charges in kcal/mol is= 0.29886 The RRMSE value at monopole order= 0.15222 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.27775 The RRMSE value at monopole order with cloud penetration is= 0.14147 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19943 The RRMSE value at dipole order= 0.10158 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.17989 The RRMSE value at dipole order with cloud penetration= 0.09163 ****************************************************** 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.