108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.085300 0.000000 0.000000 }, { 0.000000 11.520000 0.000000 }, { 0.000000 -0.382827 14.954701 }] Fe 9.358251 8.656012 1.998098 0.929497 Fe 8.854893 2.724849 10.380955 0.942651 Fe 4.315601 8.432574 5.479253 0.929513 Fe 3.812243 2.460911 12.051096 0.942633 Fe 0.727049 2.481161 12.956603 0.929506 Fe 1.230407 8.412324 4.573746 0.942724 Fe 5.769699 2.704599 9.475448 0.929486 Fe 6.273057 8.676262 2.903605 0.942681 Fe 0.000000 5.760000 0.000000 0.965093 Fe 5.042650 -0.191413 7.477351 0.965060 Fe 0.000000 0.000000 0.000000 0.992793 Fe 5.042650 5.568586 7.477351 0.992581 H 7.785852 9.599053 5.557167 0.031881 H 0.615203 5.359100 3.870277 0.033824 H 6.283142 6.418625 0.822509 0.028667 H 2.198595 11.094320 3.218252 0.028311 H 1.391771 7.688342 13.819639 0.029706 H 7.210990 11.457632 0.411254 0.031687 H 2.743202 7.489533 1.920184 0.031890 H 5.657853 0.209486 3.607074 0.033801 H 1.240492 10.669962 6.654842 0.028649 H 7.241245 5.994267 4.259099 0.028328 H 6.434421 9.017418 8.612412 0.029725 H 2.168340 5.630954 7.066096 0.031697 H 2.299448 1.538120 9.397534 0.031901 H 9.470097 5.778073 11.084424 0.033826 H 3.802158 4.718548 14.132192 0.028672 H 7.886705 0.042853 11.736449 0.028310 H 8.693529 3.448831 1.135062 0.029705 H 2.874311 -0.320459 14.543447 0.031670 H 7.342098 3.647640 13.034517 0.031903 H 4.427447 10.927687 11.347627 0.033815 H 8.844808 0.467211 8.299859 0.028666 H 2.844055 5.142906 10.695602 0.028321 H 3.650879 2.119755 6.342289 0.029703 H 7.916961 5.506219 7.888605 0.031685 C 8.482746 9.309264 4.970045 0.531625 C 0.372148 5.917200 3.061975 0.526135 C 7.246288 6.560422 0.886066 0.528727 C 1.443206 10.854042 2.663582 0.533520 C 0.923813 8.185261 14.415734 0.532346 C 7.372354 10.740271 0.956204 0.537287 C 3.440096 7.779322 2.507305 0.531639 C 5.414798 11.171386 4.415375 0.526153 C 2.203638 10.528165 6.591284 0.528721 C 6.485856 6.234545 4.813769 0.533520 C 5.966463 8.520498 8.016318 0.532342 C 2.329704 6.348316 6.521147 0.537311 C 1.602554 1.827909 9.984656 0.531673 C 9.713152 5.219973 11.892726 0.526141 C 2.839012 4.576751 14.068635 0.528733 C 8.642094 0.283131 12.291119 0.533495 C 9.161487 2.951912 0.538967 0.532349 C 2.712946 0.396902 13.998497 0.537250 C 6.645204 3.357851 12.447396 0.531671 C 4.670502 -0.034213 10.539326 0.526150 C 7.881662 0.609008 8.363417 0.528722 C 3.599444 4.902628 10.140932 0.533497 C 4.118837 2.616675 6.938383 0.532345 C 7.755596 4.788857 8.433554 0.537265 O 8.188053 9.143149 3.745854 -0.541830 O 9.593541 9.140413 5.477309 -0.491032 O 0.204732 7.164772 3.189688 -0.547352 O 0.187183 5.256813 2.042812 -0.500253 O 7.569421 7.491165 1.680908 -0.548708 O 8.006014 5.902792 0.168689 -0.498255 O 0.904450 9.729309 2.894482 -0.553265 O 1.195713 0.088901 1.733848 -0.494761 O 0.249914 7.907717 0.313301 -0.537230 O 0.993805 9.403198 14.324061 -0.496061 O 8.575329 10.345335 1.006900 -0.529419 O 6.417176 10.267815 1.573534 -0.486661 O 3.145403 7.945437 3.731497 -0.541834 O 4.550891 7.948174 2.000042 -0.491009 O 5.247382 9.923814 4.287662 -0.547342 O 5.229833 0.311773 5.434538 -0.500249 O 2.526771 9.597421 5.796442 -0.548755 O 2.963364 11.185794 7.308661 -0.498252 O 5.947100 7.359278 4.582868 -0.553276 O 6.238363 5.479685 5.743502 -0.494749 O 5.292564 9.180869 7.164050 -0.537220 O 6.036455 7.302561 8.107990 -0.496042 O 3.532679 6.743252 6.470450 -0.529400 O 1.374526 6.820772 5.903817 -0.486663 O 1.897247 1.994024 11.208847 -0.541811 O 0.491759 1.996760 9.477392 -0.490987 O 9.880568 3.972401 11.765013 -0.547341 O 9.898117 5.880360 12.911889 -0.500239 O 2.515879 3.646008 13.273793 -0.548705 O 2.079286 5.234381 14.786012 -0.498247 O 9.180850 1.407864 12.060219 -0.553268 O 8.889587 11.048272 13.220853 -0.494780 O 9.835386 3.229456 14.641400 -0.537245 O 9.091495 1.733975 0.630640 -0.496076 O 1.509971 0.791838 13.947801 -0.529442 O 3.668124 0.869358 13.381167 -0.486684 O 6.939897 3.191736 11.223204 -0.541800 O 5.534409 3.188999 12.954659 -0.490979 O 4.837918 1.213359 10.667039 -0.547334 O 4.855467 10.825400 9.520163 -0.500236 O 7.558529 1.539752 9.158259 -0.548710 O 7.121936 -0.048621 7.646040 -0.498235 O 4.138200 3.777895 10.371833 -0.553253 O 3.846937 5.657488 9.211199 -0.494758 O 4.792736 1.956304 7.790651 -0.537235 O 4.048845 3.834612 6.846711 -0.496066 O 6.552621 4.393921 8.484251 -0.529411 O 8.710774 4.316401 9.050884 -0.486713 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 9.358251 8.656012 1.998098 0.929497 94.210353 0.20971887E+04 0.69374862E+05 18.063480 15.894032 0.243358 1.879176 0.999132 53.039196 152.669465 0.409902 0.451712 -1.098317 -0.002595 -0.005358 0.012974 0.014275 -0.039852 -0.003020 0.075571 -0.038099 0.134880 -0.083031 -0.021861 0.104892 20.039847 21.677802 -0.707115 -0.384771 18.486763 -0.444562 19.954975 3.818778 2 Fe 8.854893 2.724849 10.380955 0.942651 115.719749 0.24256724E+04 0.82652565E+05 20.105164 16.745329 0.228526 1.882194 0.998451 52.391811 149.709028 0.414663 0.433497 -1.117212 0.005002 0.007253 -0.006624 0.011023 0.079691 -0.068142 -0.043447 0.097271 0.294696 -0.142576 -0.013790 0.156366 23.572677 28.910167 -0.456767 6.558641 18.027449 0.068741 23.780415 3.855451 3 Fe 4.315601 8.432574 5.479253 0.929513 94.220604 0.20974596E+04 0.69385221E+05 18.063620 15.894121 0.243633 1.879244 0.999131 53.043153 152.676330 0.409942 0.451659 -1.098362 -0.002602 0.005364 -0.013013 0.014314 0.040293 0.003320 0.075467 -0.037846 0.133823 -0.083118 -0.021678 0.104796 20.040023 21.677962 0.707082 0.384794 18.486953 -0.444554 19.955154 3.818981 4 Fe 3.812243 2.460911 12.051096 0.942633 115.717115 0.24256120E+04 0.82650334E+05 20.105279 16.745446 0.228415 1.882162 0.998452 52.390991 149.708563 0.414648 0.433514 -1.117196 0.004996 -0.007237 0.006635 0.011017 -0.079702 0.068272 -0.043482 0.096565 0.294506 -0.142363 -0.014040 0.156403 23.572800 28.910397 0.456759 -6.558684 18.027487 0.068762 23.780515 3.855317 5 Fe 0.727049 2.481161 12.956603 0.929506 94.211112 0.20972077E+04 0.69375514E+05 18.063411 15.893970 0.243429 1.879199 0.999132 53.039388 152.669095 0.409908 0.451705 -1.098323 0.002589 0.005362 -0.012973 0.014274 -0.039859 -0.002669 0.075788 -0.038047 0.134544 -0.083292 -0.021654 0.104946 20.039765 21.677750 -0.707098 -0.384707 18.486730 -0.444555 19.954814 3.818821 6 Fe 1.230407 8.412324 4.573746 0.942724 115.715487 0.24255558E+04 0.82647562E+05 20.104724 16.744965 0.228500 1.882203 0.998451 52.389757 149.702017 0.414666 0.433499 -1.117211 -0.005002 -0.007188 0.006661 0.011003 0.079498 -0.068149 -0.043476 0.095719 0.295570 -0.142145 -0.014199 0.156344 23.572173 28.909783 -0.456705 6.558373 18.026966 0.068906 23.779771 3.855561 7 Fe 5.769699 2.704599 9.475448 0.929486 94.211837 0.20972282E+04 0.69376383E+05 18.063502 15.894043 0.243436 1.879196 0.999132 53.040038 152.671323 0.409907 0.451704 -1.098323 0.002603 -0.005371 0.012983 0.014289 0.040069 0.002791 0.075699 -0.037971 0.134000 -0.083316 -0.021541 0.104858 20.039880 21.677853 0.707086 0.384742 18.486872 -0.444555 19.954914 3.818744 8 Fe 6.273057 8.676262 2.903605 0.942681 115.713873 0.24255220E+04 0.82646573E+05 20.105019 16.745218 0.228419 1.882167 0.998452 52.390040 149.705627 0.414647 0.433519 -1.117193 -0.004997 0.007198 -0.006632 0.010989 -0.079542 0.067996 -0.043488 0.096303 0.295399 -0.142313 -0.013944 0.156257 23.572514 28.910172 0.456763 -6.558508 18.027202 0.068815 23.780168 3.855413 9 Fe 0.000000 5.760000 0.000000 0.965093 106.676239 0.23182005E+04 0.78103865E+05 19.080007 16.371480 0.287455 1.906251 0.998237 51.657570 146.799578 0.419303 0.433567 -1.117122 0.000001 -0.000004 0.000001 0.000004 -0.018849 0.140239 -0.028725 0.059269 -0.087416 -0.138473 -0.020103 0.158575 21.732363 18.764870 -0.996388 -1.266350 25.295987 5.652688 21.136232 3.882029 10 Fe 5.042650 -0.191413 7.477351 0.965060 106.683900 0.23183985E+04 0.78111711E+05 19.080263 16.371658 0.287586 1.906280 0.998237 51.660262 146.805317 0.419324 0.433539 -1.117146 -0.000001 0.000002 -0.000005 0.000005 0.018971 -0.140329 -0.028598 0.059349 -0.087600 -0.138539 -0.020147 0.158686 21.732697 18.765123 0.996455 1.266422 25.296598 5.652817 21.136371 3.882014 11 Fe 0.000000 0.000000 0.000000 0.992793 120.019140 0.25364341E+04 0.87057442E+05 20.273977 16.910589 0.268958 1.901367 0.998577 51.295839 145.253410 0.422084 0.422790 -1.128601 0.000001 0.000001 0.000003 0.000003 0.095879 -0.059859 -0.003728 -0.071700 0.045803 -0.126355 0.015474 0.110881 23.664738 19.609825 0.736788 -0.999355 28.681833 -7.921805 22.702556 3.913116 12 Fe 5.042650 5.568586 7.477351 0.992581 120.025811 0.25366093E+04 0.87065511E+05 20.275184 16.911530 0.268856 1.901305 0.998578 51.299486 145.268449 0.422056 0.422808 -1.128582 -0.000005 -0.000008 -0.000002 0.000010 -0.095789 0.059800 -0.003566 -0.072099 0.046597 -0.126476 0.015828 0.110648 23.666233 19.610940 -0.736938 0.999477 28.683806 -7.922561 22.703952 3.912723 13 H 7.785852 9.599053 5.557167 0.031881 1.268456 0.90170329E+01 0.91566990E+02 1.952340 1.761337 -1.165661 2.300817 0.994616 4.003052 11.543827 0.467497 1.290186 -0.704735 -0.044950 0.020049 0.043366 0.065598 -0.003758 -0.005166 -0.002692 0.009088 0.007827 -0.008961 0.000796 0.008165 2.068537 2.468201 -0.339995 -0.678530 1.622116 0.314406 2.115295 0.001103 14 H 0.615203 5.359100 3.870277 0.033824 1.591772 0.12405026E+02 0.13205364E+03 2.022338 1.882310 -0.958451 2.373054 0.997973 3.732439 9.907171 0.537202 1.071065 -0.762765 0.013433 -0.048587 0.048491 0.069947 -0.005279 0.002270 -0.007678 -0.018446 -0.007214 -0.009437 -0.005986 0.015423 2.066206 1.669498 -0.129458 0.336792 1.949228 -0.484638 2.579891 0.002194 15 H 6.283142 6.418625 0.822509 0.028667 1.474261 0.10973569E+02 0.11428196E+03 1.975776 1.809216 -0.948502 2.381720 0.998142 3.774779 10.196835 0.525790 1.118573 -0.747979 -0.064476 -0.004217 -0.007656 0.065066 0.006680 0.002442 0.002728 0.006142 -0.008380 -0.006312 -0.003435 0.009746 2.045010 2.945505 0.138434 0.036335 1.589982 0.152304 1.599543 0.001524 16 H 2.198595 11.094320 3.218252 0.028311 1.389875 0.10295881E+02 0.10602208E+03 1.943429 1.787108 -0.770486 2.473310 0.998971 3.699771 10.090481 0.511333 1.163240 -0.737249 0.055626 0.016869 0.028222 0.064616 0.006497 0.007834 -0.000092 0.005351 -0.016306 -0.010608 -0.001661 0.012269 2.014394 2.332885 0.209863 0.714638 1.598707 0.102245 2.111590 0.001660 17 H 1.391771 7.688342 13.819639 0.029706 1.328984 0.95734060E+01 0.96551955E+02 1.860560 1.706403 -0.968416 2.395261 0.998429 3.578137 9.575347 0.532456 1.140586 -0.742828 0.031845 -0.027970 -0.043883 0.061009 -0.002930 -0.013658 0.001782 0.007550 0.016557 -0.010870 -0.006680 0.017550 1.926460 1.703445 -0.321137 -0.353745 2.147399 0.494631 1.928536 0.001047 18 H 7.210990 11.457632 0.411254 0.031687 1.322152 0.93789626E+01 0.94532363E+02 1.884149 1.709908 -0.968241 2.396533 0.998299 3.642325 9.888739 0.519827 1.169020 -0.734947 -0.016131 0.049065 -0.036716 0.063369 -0.009431 0.005151 -0.008843 -0.003791 -0.007549 -0.009606 -0.006722 0.016328 1.972211 1.609142 -0.063300 0.039357 2.290527 -0.732523 2.016965 0.001550 19 H 2.743202 7.489533 1.920184 0.031890 1.268473 0.90171825E+01 0.91568934E+02 1.952357 1.761350 -1.165706 2.300795 0.994616 4.003091 11.543985 0.467495 1.290185 -0.704735 -0.044950 -0.020049 -0.043367 0.065598 0.003760 0.005165 -0.002693 0.009087 0.007832 -0.008963 0.000798 0.008165 2.068557 2.468226 0.340000 0.678540 1.622129 0.314411 2.115316 0.001108 20 H 5.657853 0.209486 3.607074 0.033801 1.591798 0.12405256E+02 0.13205693E+03 2.022385 1.882349 -0.958467 2.373052 0.997973 3.732443 9.907268 0.537186 1.071089 -0.762760 0.013435 0.048587 -0.048495 0.069949 0.005280 -0.002270 -0.007678 -0.018442 -0.007209 -0.009436 -0.005985 0.015421 2.066255 1.669531 0.129464 -0.336806 1.949275 -0.484659 2.579960 0.002206 21 H 1.240492 10.669962 6.654842 0.028649 1.474237 0.10973355E+02 0.11427942E+03 1.975779 1.809219 -0.948506 2.381723 0.998143 3.774750 10.196812 0.525779 1.118599 -0.747973 -0.064478 0.004217 0.007656 0.065068 -0.006681 -0.002442 0.002731 0.006144 -0.008380 -0.006314 -0.003434 0.009748 2.045014 2.945511 -0.138435 -0.036336 1.589986 0.152305 1.599546 0.001511 22 H 7.241245 5.994267 4.259099 0.028328 1.389899 0.10296116E+02 0.10602513E+03 1.943444 1.787122 -0.770500 2.473299 0.998970 3.699826 10.090669 0.511334 1.163231 -0.737250 0.055622 -0.016864 -0.028221 0.064611 -0.006496 -0.007833 -0.000093 0.005348 -0.016310 -0.010608 -0.001659 0.012267 2.014410 2.332902 -0.209864 -0.714643 1.598721 0.102244 2.111607 0.001656 23 H 6.434421 9.017418 8.612412 0.029725 1.328950 0.95731159E+01 0.96548187E+02 1.860515 1.706366 -0.968414 2.395263 0.998429 3.578094 9.575154 0.532467 1.140571 -0.742831 0.031847 0.027968 0.043883 0.061010 0.002930 0.013658 0.001783 0.007555 0.016561 -0.010869 -0.006683 0.017552 1.926412 1.703406 0.321124 0.353730 2.147342 0.494610 1.928486 0.001040 24 H 2.168340 5.630954 7.066096 0.031697 1.322173 0.93791383E+01 0.94534459E+02 1.884152 1.709911 -0.968316 2.396494 0.998298 3.642359 9.888808 0.519833 1.169002 -0.734950 -0.016130 -0.049063 0.036716 0.063368 0.009431 -0.005152 -0.008842 -0.003794 -0.007545 -0.009604 -0.006724 0.016328 1.972215 1.609145 0.063301 -0.039357 2.290533 -0.732525 2.016967 0.001535 25 H 2.299448 1.538120 9.397534 0.031901 1.268428 0.90167902E+01 0.91563947E+02 1.952315 1.761315 -1.165699 2.300807 0.994617 4.002986 11.543616 0.467498 1.290189 -0.704734 0.044953 -0.020051 -0.043367 0.065601 -0.003757 -0.005167 -0.002694 0.009084 0.007823 -0.008961 0.000796 0.008165 2.068510 2.468166 -0.339991 -0.678521 1.622097 0.314402 2.115268 0.001105 26 H 9.470097 5.778073 11.084424 0.033826 1.591832 0.12405609E+02 0.13206161E+03 2.022402 1.882365 -0.958542 2.373015 0.997972 3.732504 9.907462 0.537189 1.071077 -0.762762 -0.013434 0.048588 -0.048494 0.069949 -0.005281 0.002270 -0.007678 -0.018442 -0.007208 -0.009437 -0.005985 0.015421 2.066273 1.669545 -0.129464 0.336810 1.949289 -0.484660 2.579985 0.002195 27 H 3.802158 4.718548 14.132192 0.028672 1.474235 0.10973340E+02 0.11427901E+03 1.975756 1.809200 -0.948444 2.381751 0.998143 3.774738 10.196707 0.525791 1.118576 -0.747978 0.064475 0.004218 0.007657 0.065065 0.006680 0.002442 0.002727 0.006141 -0.008377 -0.006311 -0.003434 0.009746 2.044989 2.945469 0.138433 0.036336 1.589968 0.152301 1.599529 0.001523 28 H 7.886705 0.042853 11.736449 0.028310 1.389947 0.10296553E+02 0.10603098E+03 1.943509 1.787176 -0.770552 2.473274 0.998970 3.699902 10.091009 0.511318 1.163252 -0.737245 -0.055622 -0.016870 -0.028221 0.064613 0.006497 0.007834 -0.000092 0.005348 -0.016307 -0.010608 -0.001660 0.012268 2.014481 2.332989 0.209875 0.714683 1.598769 0.102249 2.111684 0.001658 29 H 8.693529 3.448831 1.135062 0.029705 1.328975 0.95733252E+01 0.96550874E+02 1.860546 1.706392 -0.968415 2.395262 0.998429 3.578123 9.575276 0.532459 1.140581 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2.022398 1.882360 -0.958526 2.373027 0.997972 3.732459 9.907350 0.537184 1.071091 -0.762759 -0.013435 -0.048587 0.048496 0.069951 0.005280 -0.002270 -0.007678 -0.018442 -0.007208 -0.009436 -0.005985 0.015421 2.066268 1.669541 0.129465 -0.336809 1.949286 -0.484661 2.579978 0.002205 33 H 8.844808 0.467211 8.299859 0.028666 1.474221 0.10973221E+02 0.11427761E+03 1.975758 1.809202 -0.948435 2.381759 0.998143 3.774722 10.196698 0.525785 1.118591 -0.747975 0.064477 -0.004220 -0.007658 0.065068 -0.006681 -0.002443 0.002728 0.006143 -0.008380 -0.006312 -0.003435 0.009747 2.044990 2.945471 -0.138433 -0.036336 1.589970 0.152302 1.599530 0.001508 34 H 2.844055 5.142906 10.695602 0.028321 1.389967 0.10296735E+02 0.10603320E+03 1.943511 1.787178 -0.770556 2.473267 0.998970 3.699938 10.091085 0.511324 1.163235 -0.737249 -0.055620 0.016866 0.028221 0.064610 -0.006497 -0.007834 -0.000092 0.005348 -0.016307 -0.010608 -0.001660 0.012268 2.014483 2.332991 -0.209874 -0.714683 1.598771 0.102248 2.111686 0.001653 35 H 3.650879 2.119755 6.342289 0.029703 1.328972 0.95732953E+01 0.96550375E+02 1.860533 1.706381 -0.968440 2.395250 0.998429 3.578119 9.575216 0.532466 1.140570 -0.742832 -0.031845 -0.027971 -0.043884 0.061011 0.002931 0.013658 0.001783 0.007555 0.016561 -0.010869 -0.006683 0.017552 1.926431 1.703422 0.321130 0.353736 2.147366 0.494619 1.928506 0.001039 36 H 7.916961 5.506219 7.888605 0.031685 1.322224 0.93795846E+01 0.94540121E+02 1.884202 1.709952 -0.968350 2.396470 0.998298 3.642455 9.889143 0.519826 1.169003 -0.734950 0.016132 0.049061 -0.036715 0.063366 0.009432 -0.005150 -0.008846 -0.003789 -0.007554 -0.009610 -0.006720 0.016330 1.972269 1.609187 0.063302 -0.039357 2.290598 -0.732553 2.017023 0.001534 37 C 8.482746 9.309264 4.970045 0.531625 19.604835 0.21437583E+03 0.42806458E+04 6.595992 5.111480 0.377404 2.190416 0.999800 21.987010 60.872662 0.671156 0.457034 -1.025821 0.045073 -0.016325 -0.049299 0.068764 0.038619 -0.025793 -0.035187 -0.180601 -0.148736 -0.085221 -0.046527 0.131748 7.362953 9.873386 -0.918228 0.514813 4.011734 0.970142 8.203738 -0.012304 38 C 0.372148 5.917200 3.061975 0.526135 20.235774 0.22003399E+03 0.44113213E+04 6.650128 5.143624 0.382575 2.183348 0.999857 22.211470 61.117889 0.677559 0.450900 -1.031862 -0.018898 0.045366 -0.053918 0.072955 0.016408 -0.045220 -0.022885 0.159083 -0.184004 -0.083000 -0.041080 0.124080 7.407021 4.245250 0.042717 1.201951 9.153402 1.876242 8.822410 -0.007997 39 C 7.246288 6.560422 0.886066 0.528727 20.500399 0.20992542E+03 0.41568490E+04 6.690649 4.999468 0.458881 2.211793 0.999809 21.892612 59.745526 0.692776 0.446492 -1.035051 0.068019 0.029944 0.002626 0.074365 -0.002656 0.023822 -0.104600 -0.069463 0.097448 -0.085590 -0.046754 0.132344 7.649188 8.242654 -0.924254 -1.316827 7.484625 3.752383 7.220287 -0.015005 40 C 1.443206 10.854042 2.663582 0.533520 19.379767 0.20620516E+03 0.40639814E+04 6.433550 4.950111 0.542697 2.241581 0.999695 21.711887 59.065882 0.697417 0.445617 -1.035811 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6.596014 5.111494 0.377371 2.190406 0.999800 21.987120 60.873120 0.671155 0.457034 -1.025820 0.045072 0.016332 0.049299 0.068765 -0.038612 0.025790 -0.035191 -0.180602 -0.148724 -0.085218 -0.046527 0.131746 7.362977 9.873419 0.918240 -0.514797 4.011747 0.970147 8.203766 -0.012300 44 C 5.414798 11.171386 4.415375 0.526153 20.235194 0.22002618E+03 0.44111277E+04 6.650026 5.143547 0.382556 2.183351 0.999857 22.211018 61.116490 0.677561 0.450902 -1.031861 -0.018894 -0.045368 0.053919 0.072955 -0.016412 0.045223 -0.022887 0.159094 -0.184006 -0.083003 -0.041085 0.124087 7.406903 4.245185 -0.042699 -1.201932 9.153252 1.876157 8.822271 -0.007977 45 C 2.203638 10.528165 6.591284 0.528721 20.500308 0.20992400E+03 0.41568223E+04 6.690687 4.999492 0.458793 2.211770 0.999809 21.892557 59.745776 0.692765 0.446500 -1.035045 0.068023 -0.029943 -0.002630 0.074368 0.002658 -0.023824 -0.104597 -0.069453 0.097456 -0.085588 -0.046752 0.132340 7.649235 8.242703 0.924264 1.316836 7.484681 3.752408 7.220321 -0.015043 46 C 6.485856 6.234545 4.813769 0.533520 19.380377 0.20621262E+03 0.40641730E+04 6.433718 4.950226 0.542574 2.241530 0.999695 21.712408 59.067994 0.697402 0.445621 -1.035806 -0.058613 0.028411 0.034248 0.073591 0.049813 0.070228 0.064050 0.072749 -0.052180 -0.088363 -0.040729 0.129092 7.201479 5.910746 -0.800202 -1.828097 7.984835 -2.800385 7.708856 -0.015691 47 C 5.966463 8.520498 8.016318 0.532342 19.167371 0.20021465E+03 0.39415959E+04 6.534239 4.976286 0.226660 2.140656 0.999729 21.956337 60.934342 0.670786 0.463816 -1.019083 -0.045617 -0.023950 -0.039197 0.064737 0.004671 -0.080739 0.005016 0.163122 0.058677 -0.092216 -0.038313 0.130529 7.392156 4.825829 -0.323671 1.525378 11.457921 -0.421108 5.892717 -0.011661 48 C 2.329704 6.348316 6.521147 0.537311 19.363161 0.20291802E+03 0.40020868E+04 6.555861 4.993569 0.229819 2.141260 0.999721 21.868921 60.443153 0.673919 0.460822 -1.022302 0.020291 0.051812 -0.030831 0.063615 -0.007533 -0.046819 0.093182 -0.090233 0.157662 -0.095052 -0.043372 0.138424 7.383451 9.232074 -0.612086 1.942301 6.579260 -2.733473 6.339020 -0.000844 49 C 1.602554 1.827909 9.984656 0.531673 19.604220 0.21436818E+03 0.42804425E+04 6.595787 5.111338 0.377599 2.190492 0.999800 21.986449 60.870167 0.671178 0.457025 -1.025829 -0.045077 0.016315 0.049296 0.068762 0.038614 -0.025798 -0.035194 -0.180612 -0.148736 -0.085229 -0.046525 0.131754 7.362713 9.873036 -0.918206 0.514778 4.011626 0.970111 8.203477 -0.012230 50 C 9.713152 5.219973 11.892726 0.526141 20.235961 0.22003606E+03 0.44113734E+04 6.650154 5.143634 0.382593 2.183349 0.999857 22.211633 61.118427 0.677561 0.450897 -1.031864 0.018901 -0.045364 0.053922 0.072957 0.016406 -0.045226 -0.022893 0.159087 -0.184007 -0.083009 -0.041075 0.124084 7.407055 4.245261 0.042710 1.201964 9.153436 1.876232 8.822467 -0.007976 51 C 2.839012 4.576751 14.068635 0.528733 20.500220 0.20992347E+03 0.41568005E+04 6.690619 4.999451 0.458891 2.211800 0.999809 21.892453 59.745002 0.692776 0.446493 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0.40021951E+04 6.555944 4.993622 0.229747 2.141230 0.999721 21.869245 60.444284 0.673915 0.460821 -1.022302 -0.020301 0.051821 -0.030823 0.063621 0.007526 0.046802 0.093172 -0.090226 0.157639 -0.095037 -0.043367 0.138404 7.383549 9.232201 0.612092 -1.942330 6.579340 -2.733515 6.339105 -0.000899 55 C 6.645204 3.357851 12.447396 0.531671 19.604389 0.21437058E+03 0.42805051E+04 6.595841 5.111379 0.377560 2.190475 0.999800 21.986582 60.870765 0.671172 0.457027 -1.025827 -0.045072 -0.016322 -0.049291 0.068757 -0.038618 0.025797 -0.035198 -0.180620 -0.148746 -0.085231 -0.046532 0.131763 7.362772 9.873123 0.918212 -0.514792 4.011653 0.970114 8.203542 -0.012233 56 C 4.670502 -0.034213 10.539326 0.526150 20.235477 0.22002968E+03 0.44112138E+04 6.650071 5.143575 0.382606 2.183364 0.999857 22.211222 61.117089 0.677562 0.450900 -1.031862 0.018900 0.045368 -0.053921 0.072958 -0.016406 0.045222 -0.022888 0.159091 -0.184004 -0.083004 -0.041080 0.124084 7.406959 4.245210 -0.042701 -1.201942 9.153324 1.876188 8.822342 -0.007984 57 C 7.881662 0.609008 8.363417 0.528722 20.500411 0.20992564E+03 0.41568556E+04 6.690663 4.999479 0.458842 2.211784 0.999809 21.892592 59.745538 0.692774 0.446494 -1.035050 -0.068016 0.029944 0.002621 0.074362 0.002653 -0.023826 -0.104598 -0.069463 0.097453 -0.085592 -0.046751 0.132343 7.649205 8.242653 0.924261 1.316827 7.484662 3.752400 7.220301 -0.015061 58 C 3.599444 4.902628 10.140932 0.533497 19.380722 0.20621657E+03 0.40642706E+04 6.433772 4.950255 0.542566 2.241519 0.999695 21.712729 59.069033 0.697404 0.445618 -1.035808 0.058615 -0.028408 -0.034252 0.073593 0.049804 0.070221 0.064055 0.072746 -0.052175 -0.088366 -0.040716 0.129082 7.201546 5.910815 -0.800210 -1.828138 7.984894 -2.800402 7.708929 -0.015709 59 C 4.118837 2.616675 6.938383 0.532345 19.167219 0.20021252E+03 0.39415430E+04 6.534211 4.976264 0.226565 2.140624 0.999729 21.956194 60.933843 0.670786 0.463817 -1.019082 0.045624 0.023950 0.039197 0.064742 0.004676 -0.080741 0.005021 0.163122 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9.463830 5.464554 -1.024777 -1.507261 9.439000 5.092741 13.487937 0.029498 101 O 7.558529 1.539752 9.158259 -0.548710 43.069296 0.63531278E+03 0.15935763E+05 9.786620 7.830651 0.052922 2.059119 0.996741 28.294117 76.161962 0.674654 0.361942 -1.135795 0.002258 -0.045443 -0.050177 0.067734 0.003174 -0.026887 -0.000437 -0.093088 0.145922 -0.076726 0.022278 0.054449 11.265685 9.391244 -0.844659 0.487955 12.547448 6.251648 11.858362 0.046321 102 O 7.121936 -0.048621 7.646040 -0.498235 35.388752 0.48163905E+03 0.11240246E+05 8.498477 6.748915 0.474379 2.216548 0.998476 26.426778 67.965663 0.740073 0.354632 -1.144933 0.014875 0.046178 0.027330 0.055683 0.056158 0.043903 -0.029544 -0.053931 0.059304 -0.096290 0.043625 0.052665 9.740916 10.366996 3.571965 3.429487 9.600668 4.390448 9.255084 0.030039 103 O 4.138200 3.777895 10.371833 -0.553253 40.984773 0.65042811E+03 0.16420988E+05 9.458748 7.955898 -0.127012 2.000765 0.996604 28.428255 76.922717 0.664807 0.364931 -1.132780 -0.014734 0.052128 -0.027618 0.060805 0.003586 0.054522 0.000669 -0.052499 -0.133633 -0.082451 0.033191 0.049260 10.422398 8.854012 -2.977200 -0.533526 13.867033 -3.296237 8.546147 0.047390 104 O 3.846937 5.657488 9.211199 -0.494758 32.116528 0.43092870E+03 0.97802474E+04 7.910328 6.327512 0.494577 2.219282 0.998905 26.176337 66.374201 0.774586 0.348411 -1.150091 0.005617 -0.035419 0.034895 0.050037 0.064280 0.041249 -0.032655 0.001495 0.088326 -0.100102 0.044117 0.055985 9.025781 5.887616 1.210457 -2.265003 9.178873 -5.186323 12.010855 0.029630 105 O 4.792736 1.956304 7.790651 -0.537235 39.817978 0.63351045E+03 0.15913470E+05 9.367531 7.883874 -0.229152 1.977281 0.995193 28.194096 76.482982 0.662732 0.367923 -1.128721 -0.023932 0.041935 -0.048444 0.068397 -0.026904 -0.011852 -0.047043 0.055927 0.043412 -0.072676 0.028917 0.043758 10.391734 7.840360 -1.762692 2.935479 12.596921 -1.206203 10.737921 0.053057 106 O 4.048845 3.834612 6.846711 -0.496066 34.746378 0.45601789E+03 0.10498748E+05 8.390707 6.538140 0.570805 2.249639 0.998680 26.209840 66.969880 0.756820 0.351526 -1.147357 0.016516 -0.059743 0.008601 0.062578 -0.010888 -0.074013 -0.007508 -0.040255 -0.130751 -0.099462 0.041783 0.057679 9.749929 5.563890 -0.103496 0.347539 18.075063 -1.272701 5.610833 0.030730 107 O 6.552621 4.393921 8.484251 -0.529411 38.972664 0.60573981E+03 0.15029694E+05 9.184152 7.671135 -0.168443 1.997989 0.995694 27.881732 74.900449 0.677607 0.364304 -1.132765 0.066794 0.011864 0.001155 0.067849 0.014713 -0.013623 0.059084 0.055571 0.003992 -0.078280 0.030739 0.047540 10.169751 13.975721 1.289539 1.143596 9.239978 -2.474872 7.293554 0.051744 108 O 8.710774 4.316401 9.050884 -0.486713 32.331031 0.43855347E+03 0.99956256E+04 7.967044 6.396696 0.456538 2.215442 0.998692 25.976182 65.976170 0.768066 0.349881 -1.149043 -0.050365 0.002407 -0.021904 0.054975 -0.071671 0.042393 0.033063 -0.013370 0.086082 -0.107451 0.048246 0.059205 9.040774 10.731096 -2.739938 4.173246 7.332336 -3.113584 9.058891 0.034378 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 48.002757 The total net atomic charge of the unit cell is 0.000005 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= 40692 The rms potential error without charges in kcal/mol is= 2.68222 The rms potential error with partial charges in kcal/mol is= 0.78112 The RRMSE value at monopole order= 0.29122 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76375 The RRMSE value at monopole order with cloud penetration is= 0.28475 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73615 The RRMSE value at dipole order= 0.27446 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71506 The RRMSE value at dipole order with cloud penetration= 0.26659 ****************************************************** 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.