108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.959800 0.000000 0.000000 }, { 0.000000 11.470200 0.000000 }, { 0.000000 -0.299636 14.587823 }] Fe 9.190007 8.619208 1.941347 0.933213 Fe 8.846294 2.778979 10.035985 0.949207 Fe 4.210107 8.436274 5.352564 0.933601 Fe 3.866394 2.506667 11.845750 0.949483 Fe 0.769793 2.551356 12.646476 0.933341 Fe 1.113506 8.391585 4.551838 0.949441 Fe 5.749693 2.734290 9.235259 0.933056 Fe 6.093406 8.663897 2.742073 0.949580 Fe 0.000000 5.735100 0.000000 0.963470 Fe 4.979900 -0.149818 7.293912 0.963475 Fe 0.000000 0.000000 0.000000 0.996150 Fe 4.979900 5.585282 7.293912 0.996592 H 7.519649 9.695338 5.381448 0.032995 H 0.408352 5.366707 3.862856 0.035744 H 6.125277 6.462493 0.605395 0.031607 H 1.962081 11.150493 3.447103 0.029207 H 1.523849 7.738272 13.490819 0.033467 H 7.051538 11.388928 0.103574 0.037573 H 2.539749 7.360144 1.912464 0.033032 H 5.388252 0.218575 3.431056 0.035746 H 1.145377 10.592989 6.688517 0.031681 H 6.941981 5.904989 3.846809 0.029248 H 6.503749 9.017574 8.390916 0.033498 H 2.071638 5.666554 7.190338 0.037624 H 2.440151 1.475226 9.206375 0.033012 H 9.551448 5.803857 10.724967 0.035762 H 3.834523 4.708071 13.982428 0.031614 H 7.997719 0.020071 11.140720 0.029165 H 8.435951 3.432292 1.097004 0.033452 H 2.908262 -0.218364 14.484249 0.037582 H 7.420051 3.810420 12.675359 0.033049 H 4.571548 10.951989 11.156767 0.035724 H 8.814423 0.577575 7.899306 0.031654 H 3.017819 5.265575 10.741014 0.029257 H 3.456051 2.152990 6.196907 0.033457 H 7.888162 5.504010 7.397485 0.037460 C 8.257670 9.395642 4.838781 0.526110 C 0.166329 5.872821 3.084303 0.524233 C 7.096358 6.594586 0.674541 0.521187 C 1.310710 10.868105 2.726318 0.529487 C 1.018888 8.239515 14.110947 0.538030 C 7.199939 10.644117 0.742666 0.537190 C 3.277770 7.659840 2.455131 0.526204 C 5.146229 11.182661 4.209608 0.524287 C 2.116457 10.460896 6.619371 0.521295 C 6.290610 6.187377 4.567593 0.529583 C 5.998788 8.516331 7.770787 0.538104 C 2.220039 6.411365 6.551245 0.537354 C 1.702130 1.774922 9.749042 0.526181 C 9.793471 5.297743 11.503520 0.524228 C 2.863442 4.575978 13.913282 0.521173 C 8.649090 0.302459 11.861505 0.529400 C 8.940912 2.931049 0.476876 0.538066 C 2.759861 0.526447 13.845157 0.537273 C 6.682030 3.510724 12.132692 0.526341 C 4.813571 -0.012097 10.378215 0.524202 C 7.843342 0.709668 7.968452 0.521229 C 3.669190 4.983187 10.020230 0.529532 C 3.961012 2.654233 6.817036 0.538083 C 7.739761 4.759199 8.036578 0.536892 O 7.989453 9.165282 3.606547 -0.542658 O 9.355439 9.228016 5.388304 -0.486764 O 0.081870 7.127581 3.194296 -0.546725 O -0.011155 5.215335 2.057467 -0.500390 O 7.412681 7.452483 1.560459 -0.554345 O 7.879696 5.941354 -0.028884 -0.491241 O 0.847679 9.691667 2.868550 -0.553409 O 1.049564 0.180598 1.812099 -0.495533 O 0.273894 7.861954 0.327059 -0.546658 O 1.094184 9.462630 14.052742 -0.496342 O 8.411350 10.274884 0.893796 -0.534937 O 6.209736 10.171755 1.329972 -0.490828 O 3.009553 7.890200 3.687364 -0.542842 O 4.375539 7.827466 1.905607 -0.486708 O 5.061770 9.927901 4.099616 -0.546732 O 4.968745 0.369947 5.236445 -0.500317 O 2.432781 9.602999 5.733452 -0.554347 O 2.899796 11.114128 7.322795 -0.491202 O 5.827579 7.363815 4.425362 -0.553517 O 6.029464 5.404684 5.481812 -0.495524 O 5.253794 9.193528 6.966853 -0.546712 O 6.074084 7.293216 7.828993 -0.496295 O 3.431450 6.780598 6.400116 -0.535030 O 1.229836 6.883727 5.963940 -0.490555 O 1.970347 2.005282 10.981276 -0.542584 O 0.604361 1.942548 9.199519 -0.486578 O 9.877930 4.042983 11.393527 -0.546650 O 0.011155 5.955229 12.530356 -0.500318 O 2.547119 3.718081 13.027364 -0.554371 O 2.080104 5.528846 0.028884 -0.491202 O 9.112121 1.478897 11.719273 -0.553631 O 8.910236 10.989966 12.775724 -0.495633 O 9.685905 3.308610 14.260764 -0.546669 O 8.865616 1.707934 0.535081 -0.496332 O 1.548450 0.895680 13.694027 -0.534927 O 3.750064 0.998809 13.257851 -0.490713 O 6.950247 3.280364 10.900459 -0.542513 O 5.584261 3.343098 12.682216 -0.486616 O 4.898030 1.242663 10.488207 -0.546736 O 4.991055 10.800617 9.351378 -0.500362 O 7.527019 1.567565 8.854371 -0.554195 O 7.060004 0.056436 7.265028 -0.491297 O 4.132221 3.806749 10.162461 -0.553343 O 3.930336 5.765880 9.106011 -0.495567 O 4.706005 1.977036 7.620970 -0.546602 O 3.885716 3.877348 6.758830 -0.496385 O 6.528350 4.389966 8.187707 -0.535101 O 8.729964 4.286837 8.623883 -0.490951 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 9.190007 8.619208 1.941347 0.933213 88.914684 0.19578747E+04 0.63813457E+05 17.550544 15.474787 0.226638 1.875565 0.999060 52.978290 152.540694 0.409716 0.458665 -1.091549 -0.003638 -0.002903 0.007740 0.009031 -0.046719 -0.010766 0.068827 -0.034087 0.116243 -0.080319 -0.019957 0.100276 19.414460 20.982241 -0.774849 -0.489457 17.779178 -0.239185 19.481960 3.820427 2 Fe 8.846294 2.778979 10.035985 0.949207 110.491672 0.23184355E+04 0.78208608E+05 19.605639 16.439644 0.247905 1.890209 0.998431 52.179105 148.962829 0.415361 0.437141 -1.113479 0.002522 0.007056 -0.004833 0.008917 0.077583 -0.077361 -0.043448 0.085713 0.295447 -0.137893 -0.024550 0.162442 22.782402 27.536453 -0.709072 6.264804 17.741555 -0.317229 23.069196 3.857367 3 Fe 4.210107 8.436274 5.352564 0.933601 88.927958 0.19581998E+04 0.63824480E+05 17.549370 15.473751 0.226947 1.875699 0.999055 52.980277 152.529557 0.409836 0.458528 -1.091669 -0.003619 0.002956 -0.007794 0.009088 0.046694 0.009805 0.069518 -0.034759 0.117157 -0.081122 -0.019602 0.100723 19.413131 20.980945 0.774657 0.489612 17.777718 -0.239111 19.480732 3.821130 4 Fe 3.866394 2.506667 11.845750 0.949483 110.470714 0.23179287E+04 0.78187944E+05 19.604406 16.438825 0.247523 1.890151 0.998431 52.169334 148.935914 0.415330 0.437193 -1.113436 0.002409 -0.006839 0.005013 0.008815 -0.076427 0.076079 -0.045244 0.082200 0.306342 -0.137835 -0.025619 0.163453 22.780781 27.534767 0.708260 -6.264287 17.740177 -0.316318 23.067398 3.857396 5 Fe 0.769793 2.551356 12.646476 0.933341 88.907257 0.19576856E+04 0.63805842E+05 17.549771 15.474207 0.226221 1.875465 0.999059 52.975172 152.530657 0.409717 0.458675 -1.091541 0.003557 0.002804 -0.007772 0.008996 -0.046200 -0.010580 0.069317 -0.033856 0.118542 -0.080426 -0.020265 0.100691 19.413499 20.981043 -0.774452 -0.489190 17.778500 -0.238919 19.480954 3.820451 6 Fe 1.113506 8.391585 4.551838 0.949441 110.506313 0.23187936E+04 0.78221673E+05 19.604906 16.439013 0.248250 1.890323 0.998429 52.182220 148.960007 0.415452 0.437039 -1.113573 -0.002350 -0.006719 0.004948 0.008669 0.076560 -0.074922 -0.045251 0.080969 0.307839 -0.137912 -0.024819 0.162731 22.781552 27.537092 -0.708587 6.263956 17.740216 -0.316173 23.067348 3.858156 7 Fe 5.749693 2.734290 9.235259 0.933056 88.915209 0.19579095E+04 0.63815209E+05 17.551119 15.475342 0.226732 1.875590 0.999060 52.977186 152.540868 0.409690 0.458690 -1.091528 0.003594 -0.002928 0.007641 0.008937 0.045947 0.009815 0.069149 -0.034532 0.117467 -0.080325 -0.019820 0.100145 19.415044 20.982916 0.774986 0.488949 17.780063 -0.239508 19.482154 3.819773 8 Fe 6.093406 8.663897 2.742073 0.949580 110.495198 0.23184936E+04 0.78209156E+05 19.603942 16.438216 0.248323 1.890374 0.998428 52.177617 148.945417 0.415451 0.437054 -1.113562 -0.002427 0.006876 -0.004923 0.008798 -0.076948 0.076111 -0.044708 0.083164 0.303542 -0.138056 -0.024914 0.162970 22.780431 27.535092 0.708847 -6.263644 17.739644 -0.316788 23.066556 3.858440 9 Fe 0.000000 5.735100 0.000000 0.963470 102.169237 0.22245636E+04 0.74333952E+05 18.697195 16.141573 0.256510 1.896324 0.998298 51.831183 147.680696 0.417336 0.439216 -1.111214 -0.000012 0.000013 0.000001 0.000018 -0.011091 0.144625 -0.036373 0.047575 -0.040645 -0.141225 -0.019429 0.160654 21.147435 18.661622 -0.958419 -1.222987 25.002639 5.350118 19.778043 3.878465 10 Fe 4.979900 -0.149818 7.293912 0.963475 102.111077 0.22230425E+04 0.74275011E+05 18.696152 16.140818 0.255153 1.895984 0.998304 51.812266 147.648516 0.417135 0.439475 -1.110981 0.000020 0.000003 0.000012 0.000023 0.011576 -0.144296 -0.036153 0.046454 -0.036520 -0.140464 -0.019854 0.160318 21.146234 18.660391 0.958171 1.222821 25.001441 5.349769 19.776869 3.877111 11 Fe 0.000000 0.000000 0.000000 0.996150 111.737805 0.23709540E+04 0.80232709E+05 19.568571 16.507803 0.234355 1.892066 0.998744 51.254713 145.387304 0.419944 0.431009 -1.120157 -0.000004 0.000015 -0.000016 0.000022 0.090229 -0.063895 0.013138 -0.095558 0.010608 -0.132174 0.026261 0.105913 22.536820 19.338819 0.900830 -0.850945 26.792004 -7.198673 21.479637 3.896957 12 Fe 4.979900 5.585282 7.293912 0.996592 111.720853 0.23704830E+04 0.80212481E+05 19.566472 16.506042 0.234411 1.892124 0.998743 51.248816 145.364862 0.419972 0.431003 -1.120166 -0.000005 -0.000003 -0.000013 0.000015 -0.090241 0.063949 0.013069 -0.095384 0.008909 -0.132021 0.025850 0.106171 22.534357 19.337404 -0.901082 0.851428 26.788624 -7.197426 21.477043 3.897985 13 H 7.519649 9.695338 5.381448 0.032995 1.282757 0.91606282E+01 0.93748321E+02 1.990094 1.791276 -1.343371 2.215421 0.992899 4.155169 12.178967 0.455656 1.313503 -0.698930 -0.050228 0.018555 0.037199 0.065199 -0.005297 -0.004374 -0.003496 0.009717 0.002839 -0.009996 0.002041 0.007956 2.112004 2.551594 -0.368068 -0.672763 1.673695 0.330383 2.110724 0.000950 14 H 0.408352 5.366707 3.862856 0.035744 1.377160 0.10301465E+02 0.10512597E+03 1.866468 1.740882 -0.865646 2.435316 0.998855 3.533603 9.310892 0.544031 1.103243 -0.753953 0.016956 -0.040382 0.046204 0.063663 -0.005111 0.002395 -0.007924 -0.015531 -0.004232 -0.008592 -0.005759 0.014350 1.901931 1.540256 -0.108478 0.280790 1.788213 -0.437862 2.377325 0.001745 15 H 6.125277 6.462493 0.605395 0.031607 1.479758 0.11053036E+02 0.11580368E+03 2.011264 1.838256 -1.047288 2.338616 0.997279 3.854859 10.589063 0.509922 1.146467 -0.740265 -0.064867 -0.004216 -0.002455 0.065050 0.005666 0.002562 0.001589 0.006172 -0.005147 -0.005595 -0.002629 0.008224 2.084411 3.007921 0.139189 0.072765 1.607987 0.161761 1.637325 0.001461 16 H 1.962081 11.150493 3.447103 0.029207 1.536801 0.11783338E+02 0.12548836E+03 2.076739 1.909255 -0.849367 2.425809 0.998196 3.884130 10.768922 0.495770 1.160087 -0.737832 0.045458 0.018302 0.047309 0.068114 0.004353 0.008409 0.002204 -0.001737 -0.004421 -0.009421 -0.000797 0.010218 2.154857 2.263277 0.222816 0.780191 1.712246 0.178676 2.489048 0.001780 17 H 1.523849 7.738272 13.490819 0.033467 1.434939 0.10661380E+02 0.11045868E+03 1.962609 1.803580 -0.989654 2.379658 0.997740 3.680997 9.984481 0.516691 1.144164 -0.742238 0.035234 -0.028497 -0.048582 0.066436 -0.002837 -0.015914 0.001016 0.006683 0.010391 -0.013628 -0.005153 0.018781 2.028407 1.827166 -0.344754 -0.385264 2.224506 0.522055 2.033549 0.001175 18 H 7.051538 11.388928 0.103574 0.037573 1.533477 0.11492815E+02 0.12203780E+03 2.088603 1.895784 -1.162485 2.291978 0.995616 3.952140 11.060930 0.491876 1.172689 -0.733401 -0.014341 0.052831 -0.044584 0.070601 -0.007081 0.003595 -0.011955 -0.004962 -0.003978 -0.011669 -0.004717 0.016386 2.190200 1.777216 -0.050477 0.060745 2.478863 -0.845293 2.314520 0.001855 19 H 2.539749 7.360144 1.912464 0.033032 1.282603 0.91593012E+01 0.93731509E+02 1.989959 1.791164 -1.343344 2.215457 0.992901 4.154881 12.177982 0.455662 1.313529 -0.698925 -0.050235 -0.018567 -0.037196 0.065206 0.005300 0.004369 -0.003490 0.009716 0.002857 -0.009993 0.002041 0.007953 2.111854 2.551406 0.368034 0.672697 1.673589 0.330348 2.110568 0.000938 20 H 5.388252 0.218575 3.431056 0.035746 1.377072 0.10300611E+02 0.10511458E+03 1.866360 1.740788 -0.865815 2.435259 0.998854 3.533426 9.310160 0.544059 1.103215 -0.753961 0.016964 0.040390 -0.046217 0.063680 0.005115 -0.002392 -0.007934 -0.015517 -0.004242 -0.008586 -0.005769 0.014354 1.901818 1.540175 0.108472 -0.280767 1.788113 -0.437832 2.377166 0.001723 21 H 1.145377 10.592989 6.688517 0.031681 1.479584 0.11051434E+02 0.11578223E+03 2.011072 1.838094 -1.047310 2.338624 0.997279 3.854534 10.587814 0.509959 1.146431 -0.740274 -0.064875 0.004220 0.002453 0.065059 -0.005664 -0.002560 0.001588 0.006175 -0.005133 -0.005596 -0.002623 0.008219 2.084205 3.007589 -0.139176 -0.072761 1.607847 0.161735 1.637179 0.001520 22 H 6.941981 5.904989 3.846809 0.029248 1.536683 0.11782261E+02 0.12547456E+03 2.076670 1.909195 -0.849557 2.425744 0.998195 3.883989 10.768579 0.495765 1.160121 -0.737824 0.045471 -0.018310 -0.047314 0.068129 -0.004353 -0.008414 0.002212 -0.001736 -0.004422 -0.009425 -0.000802 0.010227 2.154783 2.263194 -0.222803 -0.780153 1.712191 0.178666 2.488965 0.001764 23 H 6.503749 9.017574 8.390916 0.033498 1.434882 0.10660885E+02 0.11045289E+03 1.962605 1.803575 -0.989599 2.379694 0.997742 3.680930 9.984455 0.516673 1.144212 -0.742226 0.035245 0.028499 0.048582 0.066443 0.002836 0.015923 0.001011 0.006679 0.010389 -0.013639 -0.005148 0.018787 2.028404 1.827158 0.344752 0.385261 2.224506 0.522058 2.033548 0.001209 24 H 2.071638 5.666554 7.190338 0.037624 1.533245 0.11490707E+02 0.12200986E+03 2.088409 1.895625 -1.162391 2.292065 0.995616 3.951734 11.059554 0.491891 1.172706 -0.733398 -0.014354 -0.052841 0.044579 0.070608 0.007087 -0.003597 -0.011937 -0.004977 -0.003959 -0.011649 -0.004730 0.016379 2.189984 1.777059 0.050483 -0.060749 2.478608 -0.845172 2.314287 0.001883 25 H 2.440151 1.475226 9.206375 0.033012 1.282578 0.91590420E+01 0.93728153E+02 1.989948 1.791150 -1.343422 2.215439 0.992901 4.154748 12.177529 0.455660 1.313546 -0.698923 0.050244 -0.018576 -0.037192 0.065214 -0.005289 -0.004383 -0.003497 0.009684 0.002801 -0.009984 0.002034 0.007950 2.111843 2.551401 -0.368040 -0.672708 1.673575 0.330350 2.110552 0.000963 26 H 9.551448 5.803857 10.724967 0.035762 1.377134 0.10301160E+02 0.10512098E+03 1.866347 1.740779 -0.866095 2.435112 0.998851 3.533564 9.310388 0.544090 1.103144 -0.753978 -0.016965 0.040383 -0.046211 0.063672 -0.005114 0.002395 -0.007929 -0.015515 -0.004231 -0.008586 -0.005764 0.014350 1.901805 1.540169 -0.108467 0.280766 1.788093 -0.437814 2.377152 0.001738 27 H 3.834523 4.708071 13.982428 0.031614 1.479762 0.11053061E+02 0.11580350E+03 2.011227 1.838225 -1.047366 2.338571 0.997279 3.854843 10.588848 0.509942 1.146427 -0.740275 0.064865 0.004226 0.002461 0.065049 0.005669 0.002564 0.001595 0.006167 -0.005145 -0.005597 -0.002630 0.008227 2.084368 3.007847 0.139188 0.072768 1.607961 0.161757 1.637297 0.001460 28 H 7.997719 0.020071 11.140720 0.029165 1.537149 0.11786604E+02 0.12553234E+03 2.077067 1.909529 -0.850047 2.425471 0.998192 3.884691 10.771012 0.495729 1.160100 -0.737827 -0.045444 -0.018299 -0.047306 0.068102 0.004351 0.008411 0.002219 -0.001733 -0.004425 -0.009419 -0.000807 0.010227 2.155212 2.263648 0.222863 0.780381 1.712495 0.178706 2.489492 0.001773 29 H 8.435951 3.432292 1.097004 0.033452 1.434972 0.10661675E+02 0.11046295E+03 1.962683 1.803639 -0.989700 2.379646 0.997740 3.681021 9.984735 0.516666 1.144209 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1.866588 1.740984 -0.865967 2.435161 0.998852 3.533812 9.311509 0.544028 1.103214 -0.753960 -0.016953 -0.040385 0.046211 0.063669 0.005114 -0.002394 -0.007933 -0.015519 -0.004248 -0.008585 -0.005770 0.014355 1.902056 1.540345 0.108490 -0.280821 1.788329 -0.437904 2.377495 0.001719 33 H 8.814423 0.577575 7.899306 0.031654 1.479768 0.11053211E+02 0.11580625E+03 2.011284 1.838277 -1.047088 2.338713 0.997280 3.854877 10.589227 0.509915 1.146475 -0.740262 0.064858 -0.004211 -0.002449 0.065041 -0.005669 -0.002560 0.001586 0.006158 -0.005116 -0.005599 -0.002618 0.008218 2.084428 3.007939 -0.139192 -0.072769 1.608004 0.161766 1.637342 0.001523 34 H 3.017819 5.265575 10.741014 0.029257 1.536830 0.11783562E+02 0.12549104E+03 2.076728 1.909242 -0.849621 2.425695 0.998195 3.884147 10.768897 0.495785 1.160050 -0.737840 -0.045464 0.018314 0.047314 0.068125 -0.004351 -0.008415 0.002212 -0.001729 -0.004422 -0.009423 -0.000803 0.010226 2.154846 2.263264 -0.222814 -0.780190 1.712235 0.178676 2.489040 0.001766 35 H 3.456051 2.152990 6.196907 0.033457 1.435030 0.10662162E+02 0.11046839E+03 1.962654 1.803615 -0.989763 2.379594 0.997740 3.681119 9.984762 0.516701 1.144126 -0.742247 -0.035238 -0.028496 -0.048579 0.066435 0.002839 0.015918 0.001010 0.006680 0.010383 -0.013635 -0.005148 0.018783 2.028455 1.827206 0.344768 0.385281 2.224561 0.522076 2.033597 0.001212 36 H 7.888162 5.504010 7.397485 0.037460 1.534065 0.11498155E+02 0.12210805E+03 2.089052 1.896158 -1.162594 2.291829 0.995614 3.953114 11.064083 0.491856 1.172606 -0.733417 0.014356 0.052811 -0.044567 0.070578 0.007085 -0.003587 -0.011971 -0.004928 -0.004011 -0.011697 -0.004694 0.016392 2.190690 1.777592 0.050483 -0.060754 2.479435 -0.845559 2.315044 0.001868 37 C 8.257670 9.395642 4.838781 0.526110 20.006615 0.22228855E+03 0.44790038E+04 6.697488 5.209381 0.294791 2.160361 0.999653 22.211185 61.770152 0.663980 0.457811 -1.025396 0.046074 -0.016755 -0.049957 0.069995 0.043386 -0.025604 -0.041615 -0.173987 -0.149755 -0.082813 -0.051129 0.133942 7.456407 9.885706 -0.960984 0.469790 4.159767 1.144183 8.323749 -0.012892 38 C 0.166329 5.872821 3.084303 0.524233 19.280104 0.21051809E+03 0.41805982E+04 6.464010 5.047775 0.356477 2.178294 0.999837 22.043617 60.673368 0.679540 0.453881 -1.028575 -0.012860 0.045026 -0.049215 0.067933 0.005609 -0.039606 -0.022824 0.166217 -0.180297 -0.083576 -0.038824 0.122400 7.140110 4.116998 0.182250 1.067492 8.801328 1.723320 8.502005 -0.008020 39 C 7.096358 6.594586 0.674541 0.521187 20.793172 0.21574998E+03 0.43035417E+04 6.767491 5.074453 0.474514 2.215078 0.999827 22.095346 60.612876 0.686075 0.447568 -1.033941 0.067789 0.030330 0.010386 0.074987 0.004512 0.013463 -0.104194 -0.085435 0.069357 -0.082916 -0.048694 0.131610 7.715015 8.400973 -0.976881 -1.230665 7.292136 3.746003 7.451938 -0.014804 40 C 1.310710 10.868105 2.726318 0.529487 20.136191 0.21851132E+03 0.43650852E+04 6.596033 5.091458 0.568800 2.246879 0.999718 21.968269 59.975440 0.689201 0.444879 -1.037260 -0.051385 -0.035171 -0.043891 0.076182 -0.049781 -0.072091 0.051521 0.100925 -0.066578 -0.084020 -0.047158 0.131178 7.369344 5.525809 0.686073 2.006165 8.306937 -2.633663 8.275285 -0.017059 41 C 1.018888 8.239515 14.110947 0.538030 19.712401 0.21116618E+03 0.42076837E+04 6.645560 5.101843 0.252412 2.147410 0.999731 22.090249 61.427277 0.665007 0.462233 -1.021223 -0.050001 0.025527 0.040755 0.069374 -0.006251 0.080135 -0.001463 0.148075 0.092385 -0.089746 -0.036459 0.126205 7.472308 5.115626 0.375248 -1.583351 11.464181 -0.264228 5.837118 -0.012618 42 C 7.199939 10.644117 0.742666 0.537190 20.713427 0.22414694E+03 0.45183176E+04 6.811269 5.214280 0.260995 2.144197 0.999785 22.222432 61.478364 0.667998 0.454870 -1.028764 0.021496 -0.056073 0.043189 0.073969 0.004289 0.030084 0.099159 -0.094973 0.138286 -0.086420 -0.051674 0.138095 7.642649 9.628093 0.709035 -1.627823 6.737709 -2.920337 6.562145 -0.000413 43 C 3.277770 7.659840 2.455131 0.526204 20.005824 0.22227882E+03 0.44787448E+04 6.697224 5.209200 0.294941 2.160433 0.999653 22.210627 61.767542 0.664007 0.457799 -1.025406 0.046064 0.016774 0.049935 0.069977 -0.043346 0.025572 -0.041584 -0.173934 -0.149775 -0.082765 -0.051123 0.133888 7.456100 9.885329 0.960940 -0.469826 4.159613 1.144099 8.323358 -0.012738 44 C 5.146229 11.182661 4.209608 0.524287 19.279042 0.21050570E+03 0.41802597E+04 6.463641 5.047533 0.356882 2.178439 0.999837 22.042417 60.667925 0.679581 0.453864 -1.028593 -0.012862 -0.045014 0.049217 0.067926 -0.005603 0.039611 -0.022843 0.166243 -0.180302 -0.083601 -0.038814 0.122415 7.139681 4.116781 -0.182225 -1.067417 8.800804 1.723170 8.501457 -0.007802 45 C 2.116457 10.460896 6.619371 0.521295 20.791908 0.21573642E+03 0.43031616E+04 6.766990 5.074134 0.475027 2.215260 0.999826 22.094278 60.607245 0.686136 0.447540 -1.033968 0.067791 -0.030289 -0.010417 0.074977 -0.004512 -0.013472 -0.104190 -0.085412 0.069425 -0.082916 -0.048689 0.131606 7.714420 8.400289 0.976775 1.230540 7.291589 3.745682 7.451384 -0.014440 46 C 6.290610 6.187377 4.567593 0.529583 20.136106 0.21851077E+03 0.43650701E+04 6.595962 5.091410 0.568720 2.246863 0.999718 21.968399 59.975705 0.689213 0.444871 -1.037264 -0.051352 0.035170 0.043926 0.076180 0.049783 0.072092 0.051540 0.100905 -0.066656 -0.084041 -0.047145 0.131186 7.369269 5.525726 -0.686064 -2.006104 8.306813 -2.633675 8.275267 -0.016860 47 C 5.998788 8.516331 7.770787 0.538104 19.712941 0.21117364E+03 0.42078667E+04 6.645618 5.101876 0.252308 2.147374 0.999731 22.090756 61.428811 0.665017 0.462223 -1.021229 -0.049975 -0.025528 -0.040762 0.069359 0.006233 -0.080117 -0.001484 0.148034 0.092337 -0.089714 -0.036459 0.126174 7.472385 5.115659 -0.375287 1.583361 11.464316 -0.264216 5.837180 -0.012462 48 C 2.220039 6.411365 6.551245 0.537354 20.710965 0.22411795E+03 0.45175640E+04 6.810668 5.213895 0.261627 2.144438 0.999786 22.220395 61.470549 0.668035 0.454861 -1.028774 0.021497 0.056021 -0.043169 0.073919 -0.004283 -0.030094 0.099247 -0.095019 0.138391 -0.086481 -0.051722 0.138203 7.641932 9.627249 -0.708914 1.627617 6.737027 -2.919962 6.561521 -0.000088 49 C 1.702130 1.774922 9.749042 0.526181 20.003374 0.22224700E+03 0.44778864E+04 6.696439 5.208630 0.295931 2.160773 0.999656 22.208155 61.756601 0.664089 0.457765 -1.025438 -0.046034 0.016733 0.049921 0.069937 0.043358 -0.025604 -0.041627 -0.174077 -0.149984 -0.082838 -0.051165 0.134004 7.455209 9.884050 -0.960856 0.469701 4.159171 1.143962 8.322405 -0.012387 50 C 9.793471 5.297743 11.503520 0.524228 19.280438 0.21052193E+03 0.41806771E+04 6.464044 5.047804 0.356723 2.178353 0.999838 22.043487 60.672253 0.679544 0.453878 -1.028581 0.012848 -0.045028 0.049225 0.067939 0.005618 -0.039635 -0.022841 0.166331 -0.180446 -0.083638 -0.038850 0.122489 7.140157 4.116999 0.182265 1.067516 8.801402 1.723425 8.502069 -0.007901 51 C 2.863442 4.575978 13.913282 0.521173 20.793443 0.21575380E+03 0.43036202E+04 6.767427 5.074410 0.474722 2.215133 0.999826 22.095618 60.612877 0.686099 0.447552 -1.033954 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6.810978 5.214095 0.261319 2.144307 0.999786 22.221506 61.474333 0.668024 0.454860 -1.028774 -0.021500 0.056029 -0.043196 0.073942 0.004308 0.030093 0.099198 -0.095040 0.138381 -0.086451 -0.051711 0.138162 7.642296 9.627703 0.708947 -1.627701 6.737381 -2.920140 6.561804 -0.000201 55 C 6.682030 3.510724 12.132692 0.526341 20.001945 0.22223033E+03 0.44774681E+04 6.696223 5.208529 0.295521 2.160664 0.999656 22.206772 61.752251 0.664078 0.457781 -1.025429 -0.046039 -0.016689 -0.049945 0.069947 -0.043400 0.025612 -0.041686 -0.174123 -0.149936 -0.082862 -0.051202 0.134063 7.454922 9.883527 0.960764 -0.469788 4.159052 1.143912 8.322187 -0.012382 56 C 4.813571 -0.012097 10.378215 0.524202 19.280526 0.21052289E+03 0.41807020E+04 6.464017 5.047762 0.356597 2.178316 0.999837 22.043806 60.673225 0.679558 0.453868 -1.028586 0.012914 0.045014 -0.049224 0.067942 -0.005612 0.039598 -0.022859 0.166229 -0.180254 -0.083601 -0.038795 0.122397 7.140132 4.116992 -0.182223 -1.067517 8.801372 1.723276 8.502032 -0.007976 57 C 7.843342 0.709668 7.968452 0.521229 20.792841 0.21574654E+03 0.43034541E+04 6.767457 5.074433 0.474539 2.215104 0.999828 22.094918 60.611489 0.686073 0.447572 -1.033940 -0.067772 0.030334 0.010373 0.074972 -0.004496 -0.013443 -0.104179 -0.085454 0.069282 -0.082886 -0.048708 0.131594 7.714987 8.400832 0.976858 1.230622 7.292187 3.746047 7.451943 -0.014561 58 C 3.669190 4.983187 10.020230 0.529532 20.136525 0.21851580E+03 0.43651803E+04 6.595972 5.091413 0.568912 2.246907 0.999717 21.968562 59.975535 0.689226 0.444862 -1.037274 0.051398 -0.035146 -0.043908 0.076190 0.049788 0.072079 0.051557 0.100923 -0.066678 -0.084061 -0.047129 0.131191 7.369269 5.525776 -0.686072 -2.006174 8.306805 -2.633597 8.275225 -0.016892 59 C 3.961012 2.654233 6.817036 0.538083 19.713045 0.21117418E+03 0.42078608E+04 6.645526 5.101809 0.252461 2.147414 0.999731 22.090689 61.427586 0.665038 0.462209 -1.021241 0.049989 0.025556 0.040740 0.069367 0.006259 -0.080121 -0.001468 0.148046 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0.050458 9.370906 5.442698 -0.960550 -1.204544 9.422843 5.013261 13.247177 0.028793 101 O 7.527019 1.567565 8.854371 -0.554195 44.001265 0.66167028E+03 0.16768950E+05 9.943806 8.004617 -0.054706 2.022242 0.996408 28.545452 77.273779 0.665535 0.363137 -1.134689 0.000709 -0.043523 -0.047597 0.064500 -0.002305 -0.021588 0.000969 -0.094373 0.161744 -0.077731 0.020227 0.057503 11.408576 9.519121 -0.750154 0.406519 12.241184 6.273384 12.465422 0.047095 102 O 7.060004 0.056436 7.265028 -0.491297 35.434592 0.48917924E+03 0.11470058E+05 8.539587 6.828654 0.398871 2.193871 0.997918 26.483985 68.456732 0.730760 0.357465 -1.141719 0.018357 0.043396 0.029427 0.055553 0.050750 0.050697 -0.024502 -0.057861 0.035086 -0.094096 0.040332 0.053763 9.730089 10.431877 3.480897 3.179858 9.541154 4.347939 9.217235 0.030082 103 O 4.132221 3.806749 10.162461 -0.553343 41.200488 0.66925087E+03 0.17025874E+05 9.509267 8.084988 -0.180993 1.982298 0.996326 28.609499 77.840136 0.657332 0.366270 -1.131162 -0.016529 0.053228 -0.023570 0.060514 0.008411 0.052445 -0.000146 -0.041916 -0.162497 -0.084655 0.033045 0.051610 10.414594 8.593920 -2.685359 -0.806275 14.213675 -2.830806 8.436188 0.048313 104 O 3.930336 5.765880 9.106011 -0.495567 32.285033 0.43974637E+03 0.10032507E+05 7.938712 6.396830 0.469427 2.207798 0.999082 26.332819 66.977175 0.769379 0.348946 -1.149482 0.010226 -0.032067 0.032861 0.047039 0.058717 0.043602 -0.045632 0.022749 0.052973 -0.101835 0.046848 0.054986 8.996829 5.766704 1.117757 -2.085495 9.224297 -5.094486 11.999484 0.029542 105 O 4.706005 1.977036 7.620970 -0.546602 40.663184 0.65639174E+03 0.16640725E+05 9.509568 8.030071 -0.258315 1.963350 0.995522 28.526114 77.825914 0.655828 0.368389 -1.127985 -0.022118 0.038205 -0.044889 0.062959 -0.026353 -0.012191 -0.046825 0.053545 0.049250 -0.071925 0.027323 0.044602 10.524474 8.415047 -1.922641 2.981183 12.837455 -0.926923 10.320921 0.054351 106 O 3.885716 3.877348 6.758830 -0.496385 35.004835 0.46905539E+03 0.10880756E+05 8.451170 6.651185 0.528999 2.234770 0.998628 26.361770 67.724203 0.746562 0.353676 -1.145033 0.015286 -0.053772 0.004079 0.056051 -0.010073 -0.077825 -0.007403 -0.040472 -0.085402 -0.096997 0.035309 0.061688 9.733054 5.735990 -0.079063 0.302004 17.894314 -1.121892 5.568859 0.030571 107 O 6.528350 4.389966 8.187707 -0.535101 39.373661 0.61970373E+03 0.15468044E+05 9.250186 7.763067 -0.233577 1.973920 0.996023 28.111680 75.807729 0.672885 0.364682 -1.132178 0.061218 0.006379 -0.000801 0.061554 0.013895 -0.012433 0.065429 0.042877 0.007209 -0.080192 0.023678 0.056514 10.195445 14.039824 1.117670 0.488045 9.252799 -2.658926 7.293712 0.051733 108 O 8.729964 4.286837 8.623883 -0.490951 32.309642 0.44936646E+03 0.10305686E+05 7.966088 6.483628 0.542319 2.241745 0.998998 26.129778 66.594227 0.761313 0.350806 -1.148168 -0.044496 -0.000198 -0.015387 0.047082 -0.062283 0.047141 0.038764 -0.009820 0.054233 -0.102360 0.047295 0.055065 8.937172 10.775994 -2.645056 3.799087 7.286537 -3.030070 8.748985 0.035459 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.993607 The total net atomic charge of the unit cell is -0.000004 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= 31908 The rms potential error without charges in kcal/mol is= 2.68319 The rms potential error with partial charges in kcal/mol is= 0.81783 The RRMSE value at monopole order= 0.30480 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80097 The RRMSE value at monopole order with cloud penetration is= 0.29851 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74846 The RRMSE value at dipole order= 0.27895 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72790 The RRMSE value at dipole order with cloud penetration= 0.27128 ****************************************************** 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.