69 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.078000 0.000000 0.000000 }, { 4.229004 11.323034 0.000000 }, { -6.039045 0.000019 12.279992 }] Fe 0.000000 0.000000 0.000000 0.281625 Fe 2.353851 2.926551 0.000000 0.871609 Fe 13.953153 8.396483 0.000000 0.871554 H 11.336562 10.407011 7.009419 0.119459 H -1.615748 1.297631 7.441675 0.118644 H 4.970390 0.916044 7.009419 0.119102 H 5.844697 10.025426 7.441675 0.118749 H -1.068603 0.916042 5.270573 0.119463 H 11.883707 10.025422 4.838317 0.118631 H 5.297569 10.407009 5.270573 0.119100 H 4.423262 1.297627 4.838317 0.118764 H 7.618214 3.313120 0.000000 0.132760 H 10.382479 6.345428 0.000000 0.113553 H 8.688790 8.009914 0.000000 0.132731 H 5.924525 4.977606 0.000000 0.113560 C 12.137934 10.777274 6.658212 -0.112275 C -3.331650 0.218546 7.490795 0.043556 C -2.190256 0.758654 6.911179 -0.109700 C -3.710262 0.478978 8.875978 0.256454 C 4.169021 0.545781 6.658212 -0.112876 C 7.560600 11.104511 7.490795 0.044687 C 6.419210 10.564401 6.911179 -0.109830 C 7.939201 10.844083 8.875978 0.256010 C -1.869975 0.545779 5.621780 -0.112247 C 13.599609 11.104507 4.789197 0.043547 C 12.458215 10.564399 5.368813 -0.109669 C 13.978221 10.844075 3.404014 0.256455 C 6.098938 10.777272 5.621780 -0.112853 C 2.707359 0.218542 4.789197 0.044689 C 3.848749 0.758652 5.368813 -0.109811 C 2.328758 0.478970 3.404014 0.256008 C 7.832496 4.239344 0.000000 -0.115841 C 9.209220 4.723970 0.000000 0.047402 C 9.473327 6.071411 0.000000 -0.120228 C 10.291868 3.761512 0.000000 0.255195 C 8.474508 7.083690 0.000000 -0.115831 C 7.097784 6.599064 0.000000 0.047393 C 6.833677 5.251623 0.000000 -0.120219 C 6.015136 7.561522 0.000000 0.255191 C 8.153460 5.661535 11.528456 0.461536 C 2.114499 5.661518 0.751536 0.461541 N -0.345549 11.088662 9.601480 -0.250040 N -4.651818 0.418969 10.771027 0.055589 N -3.861523 1.428984 10.751379 -0.087695 N -3.230553 1.501449 9.575938 -0.250184 N 4.574482 0.234402 9.601480 -0.249727 N 8.880743 10.904098 10.771027 0.056087 N 8.090448 9.894084 10.751379 -0.088282 N 7.459487 9.821615 9.575938 -0.250022 N 10.613508 0.234391 2.678512 -0.250033 N 14.919777 10.904084 1.508965 0.055596 N 14.129482 9.894069 1.528613 -0.087703 N 13.498512 9.821604 2.704054 -0.250186 N 5.693477 11.088651 2.678512 -0.249739 N 1.387216 0.418955 1.508965 0.056080 N 2.177511 1.428969 1.528613 -0.088276 N 2.808472 1.501438 2.704054 -0.250023 N 10.177108 2.435585 0.000000 -0.260419 N 11.440700 1.977002 0.000000 0.042615 N 12.236009 2.997207 0.000000 -0.048310 N 11.574724 4.107997 0.000000 -0.222848 N 6.129896 8.887449 0.000000 -0.260397 N 4.866304 9.346032 0.000000 0.042621 N 4.070995 8.325827 0.000000 -0.048313 N 4.732280 7.215037 0.000000 -0.222837 O -3.712917 4.553009 10.937052 -0.433029 O 7.941841 6.770059 10.937052 -0.432542 O 1.902876 6.770044 1.342940 -0.433023 O 2.326118 4.552994 1.342940 -0.432547 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 0.000000 0.000000 0.000000 0.281625 161.056285 0.25729188E+04 0.89562566E+05 24.687973 17.136263 0.610329 1.915656 0.993990 67.024615 197.814090 0.411120 0.427994 -1.113384 0.000000 0.000003 0.000000 0.000003 -0.030877 0.000493 -0.000064 -0.030023 0.121079 -0.054515 0.014149 0.040365 36.096807 28.054020 -2.370913 -0.012294 38.799070 -0.007075 41.437330 0.870682 2 Fe 2.353851 2.926551 0.000000 0.871609 166.943259 0.34023453E+04 0.12479725E+06 23.233621 18.038307 0.601414 1.971765 0.996560 54.794446 156.768368 0.465624 0.358628 -1.184282 0.203572 0.067130 -0.000066 0.214355 -0.018824 0.000170 -0.000046 0.431804 0.259415 -0.259957 0.086471 0.173486 30.031438 20.052527 3.315789 0.000904 47.421037 -0.000387 22.620752 4.248094 3 Fe 13.953153 8.396483 0.000000 0.871554 166.949901 0.34025317E+04 0.12480458E+06 23.232811 18.037669 0.601716 1.971839 0.996559 54.799518 156.778189 0.465680 0.358583 -1.184331 -0.203584 -0.067168 0.000066 0.214378 -0.018846 0.000174 -0.000082 0.431909 0.260531 -0.260197 0.086843 0.173354 30.030371 20.051801 3.315585 0.000908 47.419245 -0.000345 22.620069 4.248487 4 H 11.336562 10.407011 7.009419 0.119459 1.298560 0.95754912E+01 0.97252386E+02 1.896049 1.756918 -1.047831 2.385668 0.996849 3.456642 9.496031 0.498877 1.208853 -0.727036 -0.033797 -0.019254 0.012007 0.040708 0.015082 -0.003530 0.006776 0.008699 -0.008995 -0.017997 0.000715 0.017281 1.974337 2.428498 0.288493 -0.468690 1.555098 -0.105178 1.939414 -0.000050 5 H -1.615748 1.297631 7.441675 0.118644 1.339717 0.10179122E+02 0.10444632E+03 1.906659 1.791645 -1.030735 2.393387 0.997347 3.406462 9.252252 0.504775 1.182565 -0.734745 0.025449 0.024931 0.017445 0.039668 0.016552 0.000061 0.000317 0.012167 -0.007876 -0.016326 -0.002624 0.018950 1.939733 1.967874 0.327472 0.228005 1.762611 0.382341 2.088716 -0.000109 6 H 4.970390 0.916044 7.009419 0.119102 1.290147 0.94974071E+01 0.96212888E+02 1.883256 1.746149 -1.022128 2.396110 0.997148 3.448052 9.444541 0.502214 1.203896 -0.728155 0.034120 0.019743 0.012063 0.041225 0.014920 0.003607 -0.006617 0.009136 -0.008744 -0.017878 0.000758 0.017120 1.960399 2.409441 0.285076 0.463158 1.545953 0.103991 1.925804 -0.000057 7 H 5.844697 10.025426 7.441675 0.118749 1.333331 0.10117396E+02 0.10363062E+03 1.898391 1.784431 -1.019356 2.398278 0.997471 3.400085 9.219668 0.506670 1.180217 -0.735285 -0.025533 -0.025147 0.017275 0.039783 0.016440 -0.000059 -0.000342 0.011995 -0.007161 -0.016311 -0.002385 0.018696 1.931128 1.959174 0.325137 -0.226452 1.755296 -0.379623 2.078915 -0.000096 8 H -1.068603 0.916042 5.270573 0.119463 1.298564 0.95755021E+01 0.97252333E+02 1.896035 1.756905 -1.047838 2.385662 0.996849 3.456639 9.495954 0.498886 1.208832 -0.727041 0.033797 0.019253 -0.012007 0.040707 0.015083 -0.003530 0.006776 0.008698 -0.008994 -0.017997 0.000716 0.017281 1.974323 2.428484 0.288493 -0.468688 1.555088 -0.105179 1.939398 -0.000057 9 H 11.883707 10.025422 4.838317 0.118631 1.339773 0.10179647E+02 0.10445325E+03 1.906733 1.791709 -1.030754 2.393377 0.997346 3.406515 9.252520 0.504758 1.182588 -0.734740 -0.025449 -0.024932 -0.017446 0.039668 0.016553 0.000061 0.000317 0.012167 -0.007875 -0.016326 -0.002624 0.018950 1.939812 1.967953 0.327495 0.228023 1.762677 0.382369 2.088805 -0.000095 10 H 5.297569 10.407009 5.270573 0.119100 1.290175 0.94976552E+01 0.96216120E+02 1.883291 1.746179 -1.022144 2.396101 0.997148 3.448084 9.444693 0.502207 1.203905 -0.728153 -0.034120 -0.019744 -0.012063 0.041225 0.014920 0.003607 -0.006617 0.009137 -0.008744 -0.017879 0.000759 0.017120 1.960438 2.409495 0.285086 0.463175 1.545977 0.103995 1.925842 -0.000050 11 H 4.423262 1.297627 4.838317 0.118764 1.333315 0.10117218E+02 0.10362811E+03 1.898350 1.784394 -1.019362 2.398272 0.997471 3.400070 9.219530 0.506685 1.180190 -0.735291 0.025533 0.025146 -0.017275 0.039782 0.016441 -0.000059 -0.000342 0.011995 -0.007160 -0.016312 -0.002385 0.018697 1.931086 1.959131 0.325127 -0.226447 1.755260 -0.379611 2.078866 -0.000110 12 H 7.618214 3.313120 0.000000 0.132760 1.255738 0.92928671E+01 0.93268572E+02 1.826522 1.712608 -1.034493 2.398288 0.997528 3.312048 8.916589 0.515612 1.183579 -0.734092 -0.013506 -0.042209 0.000139 0.044318 0.011490 -0.000008 0.000020 -0.003409 -0.045510 -0.015170 -0.004030 0.019200 1.873261 1.694320 0.061087 0.000009 2.515955 0.000001 1.409508 -0.000022 13 H 10.382479 6.345428 0.000000 0.113553 1.154891 0.83894566E+01 0.82975640E+02 1.783254 1.664601 -1.089486 2.357055 0.997001 3.531419 9.779895 0.500002 1.238562 -0.717936 0.035661 0.014939 -0.000035 0.038664 0.010708 -0.000053 -0.000052 -0.006020 -0.035410 -0.011803 -0.005222 0.017025 1.847018 2.519291 0.132096 0.000009 1.679840 0.000002 1.341925 0.000073 14 H 8.688790 8.009914 0.000000 0.132731 1.255837 0.92938027E+01 0.93280730E+02 1.826662 1.712730 -1.034543 2.398264 0.997528 3.312174 8.917192 0.515575 1.183629 -0.734081 0.013507 0.042210 -0.000139 0.044319 0.011489 -0.000008 0.000020 -0.003408 -0.045511 -0.015171 -0.004029 0.019200 1.873410 1.694448 0.061094 0.000009 2.516184 0.000001 1.409597 -0.000015 15 H 5.924525 4.977606 0.000000 0.113560 1.154921 0.83897173E+01 0.82978749E+02 1.783270 1.664614 -1.089504 2.357042 0.997000 3.531465 9.780010 0.500006 1.238542 -0.717939 -0.035660 -0.014938 0.000035 0.038663 0.010707 -0.000053 -0.000052 -0.006021 -0.035409 -0.011803 -0.005221 0.017024 1.847036 2.519318 0.132101 0.000009 1.679855 0.000002 1.341934 0.000068 16 C 12.137934 10.777274 6.658212 -0.112275 35.075803 0.40873669E+03 0.94730415E+04 9.349172 6.742254 0.099190 2.010457 0.999627 28.901834 82.803167 0.633669 0.417059 -1.062586 0.018541 -0.001557 -0.017766 0.025726 0.011143 -0.004195 -0.009753 -0.006215 -0.086650 -0.030941 0.003052 0.027889 11.808902 10.025081 1.323344 -3.425567 6.386691 2.901404 19.014933 0.001907 17 C -3.331650 0.218546 7.490795 0.043556 43.864602 0.41533024E+03 0.95913779E+04 10.891683 6.800863 -0.068433 1.991166 0.999146 26.525797 74.002273 0.635116 0.417605 -1.070330 0.004546 -0.000126 -0.012292 0.013107 0.003115 -0.006463 0.003764 -0.022287 0.033216 -0.018729 0.005042 0.013687 16.079565 12.263695 0.945988 -7.434918 7.414987 3.922912 28.560014 0.005467 18 C -2.190256 0.758654 6.911179 -0.109700 35.635284 0.39851413E+03 0.91831827E+04 9.449765 6.653041 0.062256 1.999073 0.999667 28.815105 82.474979 0.638159 0.416512 -1.062314 -0.013110 -0.002334 -0.024518 0.027901 0.010013 0.016853 0.000997 -0.011508 -0.079347 -0.033564 0.006877 0.026688 12.222570 11.209859 1.374209 -5.538692 6.245112 1.956889 19.212739 0.001266 19 C -3.710262 0.478978 8.875978 0.256454 39.424326 0.33984550E+03 0.75657283E+04 10.630999 6.412857 -0.268383 1.943308 0.998937 25.229311 72.221021 0.606295 0.453788 -1.034276 -0.007228 0.002813 0.006453 0.010089 -0.043044 0.021253 -0.011862 0.035940 -0.028191 -0.042084 -0.017765 0.059849 16.199461 9.804811 -0.054447 -8.326962 8.236785 4.596952 30.556786 0.005559 20 C 4.169021 0.545781 6.658212 -0.112876 35.136367 0.40968770E+03 0.95009496E+04 9.363753 6.754456 0.094819 2.009098 0.999630 28.924591 82.903915 0.632460 0.417599 -1.062203 -0.017434 0.001278 -0.016751 0.024211 0.010853 0.003845 0.010145 -0.005911 -0.088277 -0.031579 0.003718 0.027861 11.827332 10.034138 1.321151 3.428586 6.396033 -2.909488 19.051825 0.001899 21 C 7.560600 11.104511 7.490795 0.044687 43.803393 0.41472676E+03 0.95738439E+04 10.881578 6.795588 -0.069926 1.990935 0.999166 26.506280 73.930987 0.635417 0.417564 -1.070369 -0.005094 -0.000443 -0.012691 0.013683 0.003370 0.006723 -0.003636 -0.022733 0.031216 -0.018835 0.005664 0.013171 16.063658 12.248198 0.941938 7.427934 7.407362 -3.919666 28.535415 0.005462 22 C 6.419210 10.564401 6.911179 -0.109830 35.665782 0.39902700E+03 0.91978770E+04 9.455571 6.658629 0.059576 1.998178 0.999657 28.827350 82.520554 0.637708 0.416676 -1.062219 0.012229 0.002087 -0.025404 0.028271 0.009369 -0.017386 -0.000556 -0.012126 -0.075805 -0.033135 0.007481 0.025653 12.229105 11.215085 1.372484 5.543152 6.247909 -1.957687 19.224322 0.001279 23 C 7.939201 10.844083 8.875978 0.256010 39.384867 0.33952237E+03 0.75565447E+04 10.623362 6.409152 -0.263991 1.944785 0.998945 25.217846 72.172691 0.606579 0.453695 -1.034355 0.007846 -0.003020 0.006280 0.010493 -0.043309 -0.021597 0.011168 0.037150 -0.028516 -0.042615 -0.017648 0.060263 16.185543 9.796636 -0.053588 8.316605 8.232169 -4.593641 30.527824 0.005557 24 C -1.869975 0.545779 5.621780 -0.112247 35.075056 0.40872650E+03 0.94727371E+04 9.349002 6.742142 0.099216 2.010468 0.999627 28.901501 82.801659 0.633679 0.417056 -1.062589 -0.018541 0.001554 0.017768 0.025727 0.011143 -0.004195 -0.009753 -0.006217 -0.086648 -0.030940 0.003052 0.027888 11.808666 10.024923 1.323330 -3.425509 6.386580 2.901315 19.014495 0.001898 25 C 13.599609 11.104507 4.789197 0.043547 43.864996 0.41533466E+03 0.95915022E+04 10.891738 6.800895 -0.068431 1.991164 0.999146 26.525921 74.002620 0.635115 0.417605 -1.070331 -0.004544 0.000124 0.012293 0.013107 0.003117 -0.006463 0.003765 -0.022286 0.033225 -0.018730 0.005041 0.013690 16.079661 12.263761 0.945987 -7.434980 7.415023 3.922941 28.560198 0.005468 26 C 12.458215 10.564399 5.368813 -0.109669 35.634116 0.39849878E+03 0.91827364E+04 9.449529 6.652882 0.062300 1.999094 0.999667 28.814599 82.472992 0.638171 0.416509 -1.062317 0.013112 0.002332 0.024519 0.027902 0.010014 0.016852 0.000999 -0.011505 -0.079340 -0.033561 0.006873 0.026688 12.222242 11.209548 1.374198 -5.538451 6.244983 1.956869 19.212197 0.001280 27 C 13.978221 10.844075 3.404014 0.256455 39.424132 0.33984376E+03 0.75656798E+04 10.630963 6.412839 -0.268368 1.943314 0.998937 25.229244 72.220784 0.606296 0.453788 -1.034276 0.007228 -0.002815 -0.006453 0.010090 -0.043043 0.021253 -0.011863 0.035940 -0.028190 -0.042084 -0.017766 0.059849 16.199399 9.804777 -0.054451 -8.326930 8.236759 4.596941 30.556659 0.005565 28 C 6.098938 10.777272 5.621780 -0.112853 35.135703 0.40967826E+03 0.95006734E+04 9.363621 6.754361 0.094850 2.009113 0.999630 28.924275 82.902685 0.632467 0.417597 -1.062205 0.017436 -0.001281 0.016749 0.024211 0.010854 0.003845 0.010143 -0.005908 -0.088269 -0.031576 0.003716 0.027859 11.827158 10.034005 1.321141 3.428536 6.395945 -2.909434 19.051525 0.001908 29 C 2.707359 0.218542 4.789197 0.044689 43.803827 0.41473050E+03 0.95739564E+04 10.881668 6.795631 -0.069948 1.990926 0.999166 26.506391 73.931510 0.635413 0.417566 -1.070368 0.005096 0.000440 0.012690 0.013682 0.003369 0.006723 -0.003634 -0.022733 0.031212 -0.018835 0.005665 0.013170 16.063810 12.248291 0.941936 7.428023 7.407415 -3.919705 28.535725 0.005460 30 C 3.848749 0.758652 5.368813 -0.109811 35.665491 0.39902337E+03 0.91977668E+04 9.455500 6.658587 0.059590 1.998183 0.999657 28.827220 82.519896 0.637713 0.416675 -1.062220 -0.012228 -0.002091 0.025404 0.028271 0.009368 -0.017385 -0.000555 -0.012127 -0.075803 -0.033134 0.007482 0.025652 12.229004 11.214999 1.372471 5.543108 6.247864 -1.957660 19.224150 0.001265 31 C 2.328758 0.478970 3.404014 0.256008 39.385253 0.33952592E+03 0.75566472E+04 10.623436 6.409190 -0.264022 1.944772 0.998945 25.218033 72.173455 0.606576 0.453696 -1.034354 -0.007845 0.003018 -0.006280 0.010493 -0.043311 -0.021596 0.011167 0.037151 -0.028513 -0.042618 -0.017646 0.060264 16.185656 9.796704 -0.053585 8.316669 8.232220 -4.593664 30.528043 0.005552 32 C 7.832496 4.239344 0.000000 -0.115841 37.447934 0.45310381E+03 0.10741596E+05 9.750528 7.098148 0.104722 2.005326 0.999379 29.437426 84.426945 0.619600 0.416988 -1.065972 -0.006795 0.013004 -0.000005 0.014672 0.015698 0.000133 0.000194 -0.015693 -0.040204 -0.013403 -0.010849 0.024252 12.287732 17.408317 -5.278531 0.000091 14.446228 -0.000004 5.008652 0.003406 33 C 9.209220 4.723970 0.000000 0.047402 43.397471 0.42365944E+03 0.98367808E+04 10.804094 6.875441 -0.118129 1.972412 0.999165 26.771442 74.998495 0.630456 0.418423 -1.069332 -0.012637 0.016122 0.000073 0.020485 -0.007678 0.000298 -0.000113 0.014119 -0.028789 -0.009601 -0.005632 0.015232 15.583724 21.351190 -9.658091 0.000089 19.975687 -0.000018 5.424296 0.007217 34 C 9.473327 6.071411 0.000000 -0.120228 38.262336 0.44353069E+03 0.10495988E+05 9.952132 7.063260 -0.041535 1.955986 0.999487 29.704723 86.114123 0.613604 0.421811 -1.059132 -0.025376 0.006024 0.000116 0.026082 0.018639 -0.000071 0.000055 0.036816 0.006361 -0.027257 0.002121 0.025137 12.816292 15.821579 -6.127097 0.000073 17.612400 -0.000003 5.014896 0.001701 35 C 10.291868 3.761512 0.000000 0.255195 38.081210 0.33035935E+03 0.72885951E+04 10.299890 6.274287 -0.223591 1.957238 0.999215 24.930942 70.599691 0.621263 0.446862 -1.040266 0.008614 -0.009153 -0.000123 0.012569 -0.006810 0.000443 -0.000271 0.014046 0.162524 -0.036870 -0.017309 0.054178 15.307522 20.875859 -11.488366 0.000055 19.766790 -0.000025 5.279915 0.006939 36 C 8.474508 7.083690 0.000000 -0.115831 37.447562 0.45309710E+03 0.10741414E+05 9.750503 7.098113 0.104719 2.005331 0.999379 29.437258 84.426810 0.619598 0.416990 -1.065969 0.006797 -0.013004 0.000005 0.014673 0.015700 0.000133 0.000194 -0.015688 -0.040212 -0.013406 -0.010849 0.024254 12.287697 17.408183 -5.278449 0.000091 14.446280 -0.000004 5.008628 0.003419 37 C 7.097784 6.599064 0.000000 0.047393 43.397839 0.42366348E+03 0.98369028E+04 10.804163 6.875482 -0.118125 1.972412 0.999165 26.771579 74.999099 0.630452 0.418424 -1.069331 0.012637 -0.016123 -0.000074 0.020485 -0.007680 0.000298 -0.000113 0.014118 -0.028796 -0.009603 -0.005632 0.015235 15.583816 21.351374 -9.658103 0.000088 19.975751 -0.000017 5.424322 0.007221 38 C 6.833677 5.251623 0.000000 -0.120219 38.262363 0.44353126E+03 0.10496004E+05 9.952116 7.063254 -0.041534 1.955984 0.999487 29.704821 86.114397 0.613606 0.421810 -1.059133 0.025379 -0.006024 -0.000116 0.026085 0.018638 -0.000071 0.000055 0.036817 0.006363 -0.027257 0.002121 0.025136 12.816254 15.821576 -6.127026 0.000073 17.612296 -0.000002 5.014889 0.001687 39 C 6.015136 7.561522 0.000000 0.255191 38.081470 0.33036133E+03 0.72886553E+04 10.299963 6.274325 -0.223583 1.957240 0.999215 24.931010 70.600137 0.621258 0.446865 -1.040263 -0.008615 0.009154 0.000123 0.012571 -0.006810 0.000444 -0.000270 0.014047 0.162525 -0.036870 -0.017309 0.054179 15.307635 20.876072 -11.488468 0.000054 19.766886 -0.000023 5.279947 0.006944 40 C 8.153460 5.661535 11.528456 0.461536 27.575009 0.31535771E+03 0.69060021E+04 8.299460 6.250996 -0.343510 1.914175 0.998757 24.503101 70.078758 0.601945 0.464650 -1.025875 -0.000018 -0.000494 -0.146790 0.146791 0.031101 -0.000212 0.000370 0.144822 -0.130667 -0.057042 -0.043544 0.100585 9.889548 5.167417 0.635801 0.000021 16.474689 0.000238 8.026539 -0.003626 41 C 2.114499 5.661518 0.751536 0.461541 27.574909 0.31535647E+03 0.69059675E+04 8.299439 6.250983 -0.343502 1.914178 0.998757 24.503033 70.078503 0.601945 0.464650 -1.025875 0.000012 0.000491 0.146791 0.146792 0.031100 -0.000212 0.000378 0.144822 -0.130667 -0.057042 -0.043543 0.100585 9.889521 5.167405 0.635796 0.000022 16.474636 0.000235 8.026523 -0.003620 42 N -0.345549 11.088662 9.601480 -0.250040 36.321822 0.50958302E+03 0.12237850E+05 9.184634 7.285003 0.402479 2.128746 0.999688 28.594189 78.227874 0.653041 0.390549 -1.101521 0.096866 0.183900 0.077216 0.221731 -0.100892 -0.034760 -0.016785 0.107068 0.347347 -0.175709 0.049987 0.125723 11.362900 9.273670 1.544625 -4.859873 7.875603 0.456921 16.939428 0.009125 43 N -4.651818 0.418969 10.771027 0.055589 31.363624 0.39045756E+03 0.87954251E+04 8.427362 6.403501 -0.173383 1.999717 0.998859 24.994783 66.777904 0.690448 0.393815 -1.096442 0.061095 0.023232 -0.104130 0.122945 -0.006914 0.012122 0.003483 -0.003622 -0.067726 -0.027404 0.008304 0.019100 10.817648 8.701867 1.857897 -4.228950 8.648104 0.727701 15.102973 -0.006583 44 N -3.861523 1.428984 10.751379 -0.087695 33.923413 0.41874955E+03 0.95801342E+04 8.757460 6.558708 0.270097 2.121727 0.999036 26.320909 70.410808 0.694985 0.385224 -1.104692 -0.023462 -0.100224 -0.155798 0.186730 -0.016993 -0.007444 -0.052856 0.008285 -0.116764 -0.073612 0.021733 0.051879 11.214388 7.509975 1.155174 -2.749538 10.804567 4.547672 15.328621 0.032613 45 N -3.230553 1.501449 9.575938 -0.250184 34.728066 0.47462655E+03 0.11181615E+05 8.798339 6.946576 0.533694 2.165709 0.999812 28.373723 76.524356 0.681919 0.381260 -1.109759 -0.173170 -0.145199 0.079437 0.239543 -0.148962 0.000003 0.040302 0.003708 0.369952 -0.213096 0.072413 0.140683 10.634475 7.536452 0.835403 -3.025466 8.723036 3.910057 15.643938 0.005763 46 N 4.574482 0.234402 9.601480 -0.249727 36.377423 0.51054367E+03 0.12267600E+05 9.197413 7.294859 0.403988 2.128758 0.999683 28.610563 78.312860 0.652150 0.390870 -1.101214 -0.097528 -0.183901 0.077353 0.222069 -0.100770 0.035171 0.017015 0.108112 0.347859 -0.176008 0.049888 0.126120 11.378850 9.287373 1.548278 4.866810 7.887140 -0.456707 16.962036 0.009132 47 N 8.880743 10.904098 10.771027 0.056087 31.288352 0.38947334E+03 0.87661574E+04 8.407901 6.391137 -0.164884 2.002815 0.998792 24.962669 66.626304 0.691934 0.393287 -1.097005 -0.061275 -0.023969 -0.103858 0.122945 -0.006456 -0.012215 -0.003557 -0.003522 -0.067789 -0.027452 0.008788 0.018664 10.788924 8.679625 1.853440 4.212562 8.628872 -0.726675 15.058276 -0.006588 48 N 8.090448 9.894084 10.751379 -0.088282 33.923734 0.41875681E+03 0.95802342E+04 8.757472 6.558831 0.265203 2.120335 0.999007 26.320941 70.408070 0.694976 0.385232 -1.104699 0.023206 0.099903 -0.155653 0.186405 -0.017015 0.006489 0.052949 0.007879 -0.119100 -0.073833 0.021289 0.052545 11.214135 7.509502 1.155223 2.748766 10.804654 -4.548102 15.328249 0.032584 49 N 7.459487 9.821615 9.575938 -0.250022 34.775342 0.47539777E+03 0.11204823E+05 8.807541 6.953319 0.534236 2.165696 0.999811 28.392682 76.603714 0.681396 0.381380 -1.109622 0.173278 0.145418 0.079247 0.239691 -0.148634 0.000189 -0.040469 0.003511 0.371282 -0.212982 0.071860 0.141123 10.645975 7.543877 0.836650 3.027767 8.733262 -3.916039 15.660784 0.005780 50 N 10.613508 0.234391 2.678512 -0.250033 36.321412 0.50957665E+03 0.12237655E+05 9.184550 7.284946 0.402483 2.128750 0.999688 28.594045 78.227256 0.653045 0.390548 -1.101522 -0.096863 -0.183900 -0.077217 0.221730 -0.100889 -0.034759 -0.016785 0.107069 0.347350 -0.175707 0.049985 0.125723 11.362781 9.273583 1.544617 -4.859797 7.875548 0.456922 16.939212 0.009125 51 N 14.919777 10.904084 1.508965 0.055596 31.363585 0.39045701E+03 0.87954138E+04 8.427367 6.403507 -0.173410 1.999709 0.998859 24.994774 66.777988 0.690445 0.393816 -1.096441 -0.061098 -0.023229 0.104132 0.122947 -0.006916 0.012125 0.003478 -0.003617 -0.067735 -0.027407 0.008302 0.019105 10.817650 8.701878 1.857903 -4.228949 8.648107 0.727690 15.102965 -0.006579 52 N 14.129482 9.894069 1.528613 -0.087703 33.924678 0.41876677E+03 0.95806324E+04 8.757673 6.558840 0.270158 2.121731 0.999037 26.321525 70.412980 0.694978 0.385224 -1.104692 0.023461 0.100219 0.155800 0.186730 -0.016998 -0.007442 -0.052858 0.008255 -0.116803 -0.073617 0.021723 0.051895 11.214696 7.510150 1.155187 -2.749631 10.804849 4.547844 15.329090 0.032623 53 N 13.498512 9.821604 2.704054 -0.250186 34.728340 0.47462962E+03 0.11181721E+05 8.798452 6.946651 0.533659 2.165703 0.999812 28.373624 76.524558 0.681907 0.381265 -1.109753 0.173166 0.145193 -0.079436 0.239536 -0.148959 0.000001 0.040301 0.003702 0.369938 -0.213091 0.072410 0.140680 10.634627 7.536554 0.835407 -3.025536 8.723138 3.910116 15.644190 0.005781 54 N 5.693477 11.088651 2.678512 -0.249739 36.378159 0.51055559E+03 0.12267966E+05 9.197557 7.294960 0.403972 2.128748 0.999683 28.610859 78.314096 0.652143 0.390872 -1.101212 0.097531 0.183902 -0.077353 0.222071 -0.100773 0.035172 0.017015 0.108113 0.347854 -0.176010 0.049891 0.126120 11.379046 9.287531 1.548302 4.866930 7.887246 -0.456703 16.962361 0.009127 55 N 1.387216 0.418955 1.508965 0.056080 31.288419 0.38947417E+03 0.87661786E+04 8.407906 6.391137 -0.164867 2.002821 0.998792 24.962698 66.626336 0.691935 0.393286 -1.097006 0.061271 0.023971 0.103855 0.122942 -0.006455 -0.012211 -0.003562 -0.003525 -0.067779 -0.027448 0.008789 0.018659 10.788937 8.679630 1.853439 4.212574 8.628877 -0.726683 15.058304 -0.006592 56 N 2.177511 1.428969 1.528613 -0.088276 33.922565 0.41874097E+03 0.95797734E+04 8.757260 6.558697 0.265204 2.120347 0.999007 26.320398 70.406065 0.694985 0.385231 -1.104701 -0.023206 -0.099908 0.155651 0.186406 -0.017011 0.006491 0.052948 0.007909 -0.119064 -0.073830 0.021299 0.052531 11.213829 7.509326 1.155209 2.748671 10.804376 -4.547938 15.327785 0.032570 57 N 2.808472 1.501438 2.704054 -0.250023 34.775396 0.47540007E+03 0.11204879E+05 8.807488 6.953287 0.534242 2.165690 0.999811 28.392937 76.604128 0.681406 0.381375 -1.109627 -0.173281 -0.145425 -0.079249 0.239698 -0.148638 0.000184 -0.040471 0.003518 0.371292 -0.212989 0.071865 0.141124 10.645896 7.543824 0.836655 3.027719 8.733223 -3.916013 15.660641 0.005757 58 N 10.177108 2.435585 0.000000 -0.260419 36.912978 0.51451340E+03 0.12377284E+05 9.262398 7.303621 0.411587 2.128268 0.999642 28.730449 78.486105 0.654887 0.388786 -1.103547 0.206036 0.107067 -0.000016 0.232194 -0.164371 -0.000104 0.000019 -0.027869 0.191618 -0.196897 0.063873 0.133024 11.434869 11.921840 -4.789864 0.000039 16.891971 -0.000084 5.490796 0.007345 59 N 11.440700 1.977002 0.000000 0.042615 32.180852 0.39493244E+03 0.89062040E+04 8.540763 6.417079 -0.064969 2.035029 0.999134 24.938310 66.289179 0.694629 0.391006 -1.100306 -0.051738 0.107015 0.000016 0.118865 0.012758 0.000036 0.000096 0.015441 0.058413 -0.024648 0.005176 0.019472 11.093899 10.717835 -3.337571 -0.000214 17.097802 -0.000034 5.466061 -0.003821 60 N 12.236009 2.997207 0.000000 -0.048310 30.077875 0.38952053E+03 0.87304769E+04 7.974556 6.285855 0.420002 2.179563 0.999624 25.368894 66.641317 0.718404 0.380391 -1.110877 -0.183061 0.032291 -0.000143 0.185888 0.019358 0.000409 -0.000001 -0.102782 0.210030 -0.089922 0.019911 0.070011 9.679633 12.534949 -1.471349 -0.000049 11.888947 0.000122 4.615005 0.049392 61 N 11.574724 4.107997 0.000000 -0.222848 32.641063 0.44056260E+03 0.10169667E+05 8.415610 6.685650 0.748912 2.258212 0.999846 27.116944 71.976557 0.697423 0.380462 -1.112304 -0.059490 -0.208971 0.000098 0.217274 -0.119580 0.000153 -0.000015 0.129551 0.252440 -0.178071 0.084145 0.093926 10.072411 14.425053 -2.297699 0.000030 11.308419 0.000026 4.483762 0.006948 62 N 6.129896 8.887449 0.000000 -0.260397 36.912179 0.51450052E+03 0.12376892E+05 9.262260 7.303524 0.411618 2.128284 0.999642 28.730081 78.484748 0.654892 0.388786 -1.103548 -0.206035 -0.107067 0.000016 0.232194 -0.164370 -0.000103 0.000019 -0.027865 0.191614 -0.196895 0.063871 0.133023 11.434679 11.921670 -4.789773 0.000038 16.891646 -0.000082 5.490723 0.007350 63 N 4.866304 9.346032 0.000000 0.042621 32.180870 0.39493274E+03 0.89062132E+04 8.540771 6.417084 -0.064995 2.035021 0.999134 24.938321 66.289235 0.694629 0.391006 -1.100305 0.051738 -0.107017 -0.000016 0.118868 0.012760 0.000036 0.000096 0.015436 0.058432 -0.024651 0.005174 0.019478 11.093911 10.717850 -3.337586 -0.000215 17.097815 -0.000031 5.466069 -0.003818 64 N 4.070995 8.325827 0.000000 -0.048313 30.078610 0.38953169E+03 0.87307890E+04 7.974670 6.285932 0.420167 2.179603 0.999624 25.369324 66.642669 0.718402 0.380389 -1.110878 0.183061 -0.032292 0.000142 0.185888 0.019361 0.000409 -0.000000 -0.102771 0.210105 -0.089931 0.019894 0.070036 9.679788 12.535181 -1.471402 -0.000049 11.889120 0.000124 4.615063 0.049401 65 N 4.732280 7.215037 0.000000 -0.222837 32.641066 0.44056208E+03 0.10169658E+05 8.415630 6.685661 0.748889 2.258208 0.999846 27.116897 71.976571 0.697419 0.380463 -1.112302 0.059490 0.208972 -0.000099 0.217275 -0.119582 0.000153 -0.000015 0.129547 0.252451 -0.178073 0.084148 0.093925 10.072442 14.425116 -2.297723 0.000030 11.308439 0.000027 4.483773 0.006951 66 O -3.712917 4.553009 10.937052 -0.433029 33.173216 0.45721459E+03 0.10605324E+05 8.342910 6.700853 0.016022 2.079740 0.995201 26.421896 69.292153 0.717019 0.368274 -1.126371 -0.017161 0.041688 -0.023410 0.050798 0.001676 0.004434 -0.006992 -0.041399 -0.237465 -0.079711 0.019034 0.060677 9.854550 5.880795 0.599243 -0.427490 16.669636 2.491442 7.013218 0.057056 67 O 7.941841 6.770059 10.937052 -0.432542 33.157102 0.45695619E+03 0.10597512E+05 8.338990 6.697936 0.015678 2.079705 0.995236 26.418810 69.271271 0.717361 0.368162 -1.126491 0.017176 -0.042205 -0.023020 0.051051 0.001529 -0.004513 0.006350 -0.041588 -0.237177 -0.079561 0.018907 0.060654 9.849669 5.878201 0.598557 0.427281 16.660723 -2.490302 7.010084 0.057033 68 O 1.902876 6.770044 1.342940 -0.433023 33.173390 0.45721754E+03 0.10605416E+05 8.342977 6.700905 0.016005 2.079736 0.995201 26.421864 69.292277 0.717011 0.368278 -1.126368 0.017152 -0.041681 0.023419 0.050793 0.001674 0.004431 -0.006995 -0.041415 -0.237453 -0.079707 0.019024 0.060683 9.854630 5.880839 0.599256 -0.427494 16.669776 2.491459 7.013275 0.057078 69 O 2.326118 4.552994 1.342940 -0.432547 33.156631 0.45694868E+03 0.10597287E+05 8.338878 6.697853 0.015637 2.079696 0.995235 26.418710 69.270702 0.717371 0.368159 -1.126494 -0.017182 0.042213 0.023012 0.051056 0.001529 -0.004516 0.006349 -0.041573 -0.237183 -0.079563 0.018916 0.060648 9.849528 5.878127 0.598537 0.427274 16.660463 -2.490276 7.009994 0.057016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.966391 The total net atomic charge of the unit cell is 0.000001 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= 168989 The rms potential error without charges in kcal/mol is= 4.50643 The rms potential error with partial charges in kcal/mol is= 1.19733 The RRMSE value at monopole order= 0.26569 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.18664 The RRMSE value at monopole order with cloud penetration is= 0.26332 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49962 The RRMSE value at dipole order= 0.11087 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48425 The RRMSE value at dipole order with cloud penetration= 0.10746 ****************************************************** 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.