108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.856700 0.000000 0.000000 }, { 0.000000 11.278300 0.000000 }, { 0.000000 -0.295959 14.466573 }] Co 9.085610 8.478648 1.925935 0.993166 Co 8.756101 2.722768 9.974702 0.988930 Co 4.157260 8.290823 5.307352 0.993395 Co 3.827751 2.472444 11.725157 0.988883 Co 0.771090 2.503693 12.540638 0.993047 Co 1.100599 8.259573 4.491871 0.988926 Co 5.699440 2.691518 9.159221 0.993167 Co 6.028949 8.509897 2.741416 0.988789 Co 0.000000 5.639150 0.000000 1.015040 Co 4.928350 -0.147980 7.233287 1.014998 Co 0.000000 0.000000 0.000000 1.026399 Co 4.928350 5.491171 7.233287 1.026326 H 7.343242 9.612390 5.352632 0.042879 H 0.285844 5.347321 3.790242 0.041137 H 6.002730 6.281453 0.578663 0.035899 H 1.981197 11.017610 3.370712 0.034313 H 1.547502 7.540324 13.468379 0.036450 H 6.948974 11.208854 0.086799 0.042948 H 2.414892 7.157081 1.880654 0.042873 H 5.214194 0.143849 3.443044 0.041131 H 1.074380 10.488017 6.654624 0.035917 H 6.909547 5.751860 3.862575 0.034343 H 6.475852 8.933187 8.231480 0.036449 H 2.020624 5.560616 7.146487 0.042949 H 2.513459 1.369951 9.113941 0.042880 H 9.570856 5.635020 10.676331 0.041141 H 3.853970 4.700888 13.887910 0.035898 H 7.875503 -0.035269 11.095861 0.034319 H 8.309198 3.442017 0.998194 0.036451 H 2.907726 -0.226513 14.379774 0.042955 H 7.441809 3.825260 12.585919 0.042879 H 4.642506 10.838492 11.023529 0.041132 H 8.782320 0.494324 7.811949 0.035915 H 2.947153 5.230481 10.603998 0.034337 H 3.380848 2.049154 6.235093 0.036444 H 7.836077 5.421725 7.320086 0.042969 C 8.169233 9.276768 4.778309 0.529029 C 0.131094 5.776151 3.061127 0.510072 C 7.016985 6.499486 0.671249 0.533569 C 1.285314 10.719052 2.693676 0.530396 C 1.055653 8.103827 14.039809 0.542068 C 7.118509 10.453691 0.724775 0.532553 C 3.240883 7.492703 2.454977 0.529035 C 5.059444 10.993320 4.172160 0.510084 C 2.088635 10.269985 6.562038 0.533601 C 6.213664 6.050418 4.539611 0.530389 C 5.984003 8.369685 7.660050 0.542089 C 2.190159 6.315780 6.508511 0.532589 C 1.687467 1.705573 9.688264 0.529039 C 9.725606 5.206190 11.405446 0.510051 C 2.839715 4.482855 13.795324 0.533564 C 8.571386 0.263289 11.772897 0.530397 C 8.801047 2.878514 0.426764 0.542057 C 2.738191 0.528650 13.741798 0.532569 C 6.615817 3.489638 12.011596 0.529045 C 4.797256 -0.010979 10.294413 0.510054 C 7.768065 0.712356 7.904535 0.533596 C 3.643036 4.931923 9.926962 0.530387 C 3.872697 2.612656 6.806523 0.542067 C 7.666541 4.666561 7.958062 0.532588 O 7.896202 9.044399 3.545178 -0.566218 O 9.281069 9.103591 5.321240 -0.501603 O 0.061112 7.033257 3.164563 -0.553688 O 9.796574 5.123896 2.020691 -0.497694 O 7.339299 7.335474 1.573384 -0.576061 O 7.797635 5.844496 -0.037034 -0.512958 O 0.833877 9.526528 2.823875 -0.579452 O 1.037911 0.225773 1.781558 -0.497964 O 0.275002 7.711664 0.341122 -0.578891 O 1.138449 9.320664 13.989176 -0.495143 O 8.344682 10.092571 0.873058 -0.562963 O 6.139738 9.973916 1.319930 -0.491513 O 2.967852 7.725072 3.688108 -0.566279 O 4.352719 7.665879 1.912047 -0.501571 O 4.989462 9.736213 4.068724 -0.553737 O 4.868224 0.367274 5.212596 -0.497727 O 2.410949 9.433997 5.659902 -0.576078 O 2.869285 10.924974 7.270321 -0.512962 O 5.762227 7.242942 4.409411 -0.579454 O 5.966261 5.265397 5.451728 -0.497916 O 5.203352 9.057806 6.892165 -0.578949 O 6.066799 7.152848 7.710683 -0.495169 O 3.416332 6.676900 6.360229 -0.562982 O 1.211388 6.795554 5.913356 -0.491527 O 1.960498 1.937942 10.921395 -0.566194 O 0.575631 1.878750 9.145333 -0.501608 O 9.795588 3.949084 11.302010 -0.553665 O 0.060126 5.858445 12.445882 -0.497695 O 2.517401 3.646867 12.893189 -0.576031 O 2.059065 5.433804 0.037034 -0.512954 O 9.022823 1.455813 11.642698 -0.579433 O 8.818789 10.756568 12.685015 -0.497947 O 9.581698 3.270677 14.125451 -0.578860 O 8.718251 1.661677 0.477397 -0.495141 O 1.512018 0.889770 13.593515 -0.562952 O 3.716962 1.008425 13.146643 -0.491542 O 6.888848 3.257269 10.778465 -0.566243 O 5.503981 3.316462 12.554526 -0.501561 O 4.867238 1.246128 10.397849 -0.553662 O 4.988476 10.615067 9.253977 -0.497726 O 7.445751 1.548344 8.806671 -0.576053 O 6.987415 0.057367 7.196252 -0.512956 O 4.094473 3.739399 10.057162 -0.579466 O 3.890439 5.716944 9.014845 -0.497902 O 4.653348 1.924535 7.574408 -0.578900 O 3.789901 3.829493 6.755890 -0.495166 O 6.440368 4.305441 8.106344 -0.562903 O 8.645312 4.186787 8.553217 -0.491505 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 Co 9.085610 8.478648 1.925935 0.993166 75.669671 0.15685283E+04 0.47577038E+05 14.885755 13.167828 0.605799 2.076199 0.994828 44.751718 117.796838 0.487118 0.414541 -1.138085 -0.008699 -0.000650 0.009954 0.013236 -0.028726 0.047234 0.008377 0.059217 0.237522 -0.085312 -0.014316 0.099628 16.416752 17.736731 -0.680256 -0.381717 15.081622 -0.225367 16.431904 2.800502 2 Co 8.756101 2.722768 9.974702 0.988930 93.430273 0.18342086E+04 0.57377079E+05 16.474402 13.798003 0.709598 2.113143 0.994319 44.286114 115.215275 0.503039 0.389238 -1.165781 -0.000519 0.004644 -0.000430 0.004693 0.041926 -0.052779 -0.042147 0.089894 -0.081313 -0.071912 -0.034843 0.106755 19.144158 22.968517 -0.765112 5.028832 14.901763 -0.208087 19.562195 2.809933 3 Co 4.157260 8.290823 5.307352 0.993395 75.668639 0.15684853E+04 0.47574611E+05 14.884701 13.166926 0.606048 2.076336 0.994825 44.746835 117.776153 0.487182 0.414495 -1.138135 -0.008707 0.000662 -0.009944 0.013234 0.028711 -0.047513 0.008402 0.059301 0.238654 -0.085546 -0.014579 0.100125 16.415575 17.735420 0.680213 0.381678 15.080559 -0.225292 16.430747 2.800663 4 Co 3.827751 2.472444 11.725157 0.988883 93.417407 0.18339012E+04 0.57366128E+05 16.474545 13.798139 0.709506 2.113109 0.994321 44.282252 115.210909 0.502956 0.389311 -1.165705 -0.000507 -0.004649 0.000442 0.004698 -0.042104 0.052944 -0.042207 0.090109 -0.081881 -0.072078 -0.035021 0.107099 19.144333 22.968639 0.765118 -5.028949 14.901916 -0.208158 19.562445 2.809369 5 Co 0.771090 2.503693 12.540638 0.993047 75.668208 0.15684997E+04 0.47576474E+05 14.886247 13.168249 0.605533 2.076094 0.994831 44.753138 117.805166 0.487074 0.414575 -1.138049 0.008692 0.000651 -0.009954 0.013231 -0.028822 0.047263 0.008431 0.059414 0.238057 -0.085546 -0.014254 0.099800 16.417306 17.737342 -0.680268 -0.381716 15.082149 -0.225373 16.432428 2.800410 6 Co 1.100599 8.259573 4.491871 0.988926 93.419136 0.18339408E+04 0.57367407E+05 16.474344 13.797973 0.709419 2.113091 0.994321 44.282664 115.210243 0.502979 0.389293 -1.165724 0.000518 -0.004652 0.000439 0.004701 0.041778 -0.052859 -0.042301 0.089921 -0.081655 -0.072130 -0.034673 0.106803 19.144087 22.968383 -0.765094 5.028822 14.901713 -0.208065 19.562167 2.809594 7 Co 5.699440 2.691518 9.159221 0.993167 75.667163 0.15684649E+04 0.47574828E+05 14.885739 13.167811 0.605620 2.076147 0.994829 44.750917 117.795957 0.487102 0.414556 -1.138069 0.008709 -0.000655 0.009938 0.013230 0.028786 -0.047598 0.008422 0.058991 0.238623 -0.085531 -0.014624 0.100155 16.416743 17.736772 0.680218 0.381737 15.081624 -0.225310 16.431832 2.800437 8 Co 6.028949 8.509897 2.741416 0.988789 93.424717 0.18340745E+04 0.57372565E+05 16.474851 13.798363 0.709532 2.113110 0.994321 44.284760 115.216229 0.502978 0.389287 -1.165730 0.000513 0.004652 -0.000448 0.004702 -0.041578 0.052769 -0.042397 0.090008 -0.081327 -0.072223 -0.034424 0.106647 19.144710 22.969083 0.765109 -5.029101 14.902174 -0.208147 19.562873 2.809363 9 Co 0.000000 5.639150 0.000000 1.015040 86.858001 0.17671891E+04 0.54796045E+05 15.800929 13.618004 0.696483 2.114482 0.993477 43.884734 113.856019 0.501955 0.393528 -1.162008 0.000000 0.000001 -0.000002 0.000003 -0.019504 0.073375 -0.080751 -0.080125 -0.136289 -0.121813 -0.004736 0.126550 17.872575 16.018322 -0.423149 -1.080021 21.078728 4.228269 16.520675 2.857835 10 Co 4.928350 -0.147980 7.233287 1.014998 86.865417 0.17673682E+04 0.54802499E+05 15.801079 13.618097 0.696534 2.114496 0.993475 43.887284 113.860262 0.501991 0.393493 -1.162044 0.000002 -0.000004 -0.000004 0.000006 0.019565 -0.073368 -0.080807 -0.080281 -0.136478 -0.121859 -0.004810 0.126669 17.872768 16.018475 0.423152 1.080018 21.079006 4.228314 16.520824 2.857819 11 Co 0.000000 0.000000 0.000000 1.026399 94.033923 0.18837388E+04 0.59177935E+05 16.368272 13.860198 0.672576 2.108256 0.994356 43.648588 112.909002 0.509821 0.382428 -1.173754 0.000000 0.000001 0.000003 0.000003 0.062315 -0.064926 0.090561 0.033800 0.016959 -0.148102 0.061446 0.086656 18.770431 16.443521 0.500608 -0.591248 22.057824 -5.686744 17.809947 2.857336 12 Co 4.928350 5.491171 7.233287 1.026326 94.033706 0.18837325E+04 0.59177931E+05 16.368605 13.860457 0.672367 2.108187 0.994357 43.648807 112.911268 0.509798 0.382443 -1.173737 -0.000010 0.000007 -0.000005 0.000013 -0.062791 0.064545 0.090705 0.033499 0.015956 -0.148272 0.061902 0.086370 18.770848 16.443835 -0.500583 0.591200 22.058327 -5.686952 17.810383 2.857336 13 H 7.343242 9.612390 5.352632 0.042879 1.554620 0.11800974E+02 0.12840080E+03 2.240858 2.012763 -1.465736 2.137216 0.990634 4.540372 13.630857 0.437278 1.287356 -0.703887 -0.061022 0.022121 0.038262 0.075346 -0.006177 -0.004000 -0.005082 0.009021 0.003709 -0.011457 0.003992 0.007465 2.394022 2.905472 -0.429046 -0.791027 1.889086 0.397523 2.387507 0.003121 14 H 0.285844 5.347321 3.790242 0.041137 1.050306 0.72415949E+01 0.67920644E+02 1.572875 1.473991 -0.777897 2.498639 0.999731 3.208038 8.203361 0.580432 1.125089 -0.747468 0.008025 -0.031254 0.046968 0.056985 -0.003260 -0.000567 -0.009237 -0.009397 -0.000677 -0.008777 -0.003397 0.012174 1.598926 1.290558 -0.053959 0.171750 1.498079 -0.331732 2.008143 0.002171 15 H 6.002730 6.281453 0.578663 0.035899 1.632090 0.12636116E+02 0.13670856E+03 2.136882 1.955111 -1.096377 2.302995 0.996539 4.028813 11.196030 0.499072 1.134385 -0.743241 -0.067414 -0.018576 -0.007334 0.070310 0.006497 0.002226 0.002508 0.005634 -0.006017 -0.006294 -0.002744 0.009038 2.217567 3.188430 0.231952 0.114906 1.724089 0.190652 1.740183 0.003899 16 H 1.981197 11.017610 3.370712 0.034313 1.481426 0.11317421E+02 0.11927958E+03 2.024344 1.869150 -0.812967 2.444787 0.998252 3.826108 10.542224 0.502014 1.157636 -0.738454 0.052035 0.023779 0.040093 0.069860 0.004629 0.007914 0.002322 -0.000461 -0.008836 -0.009142 -0.001202 0.010344 2.095340 2.256391 0.228400 0.750111 1.674953 0.168224 2.354676 0.003513 17 H 1.547502 7.540324 13.468379 0.036450 1.407794 0.10359509E+02 0.10688170E+03 1.958460 1.793284 -1.010270 2.372683 0.997776 3.689762 10.085135 0.509978 1.164100 -0.736837 0.029959 -0.039306 -0.040294 0.063766 -0.004327 -0.014036 0.001476 0.006316 0.002782 -0.012675 -0.004057 0.016732 2.032623 1.813305 -0.370302 -0.346054 2.323913 0.531093 1.960653 0.002517 18 H 6.948974 11.208854 0.086799 0.042948 1.512488 0.11336008E+02 0.11993048E+03 2.068413 1.881668 -1.173738 2.288219 0.995553 3.925161 10.956409 0.494287 1.171271 -0.733803 -0.017337 0.054846 -0.044206 0.072546 -0.007356 0.003098 -0.011954 -0.004424 -0.002610 -0.011965 -0.004250 0.016215 2.167513 1.768313 -0.055494 0.071276 2.459657 -0.825901 2.274568 0.003263 19 H 2.414892 7.157081 1.880654 0.042873 1.554667 0.11801387E+02 0.12840641E+03 2.240902 2.012797 -1.465765 2.137198 0.990634 4.540444 13.631136 0.437274 1.287355 -0.703888 -0.061021 -0.022120 -0.038262 0.075345 0.006176 0.003999 -0.005082 0.009018 0.003712 -0.011457 0.003993 0.007463 2.394072 2.905538 0.429061 0.791056 1.889119 0.397537 2.387559 0.003119 20 H 5.214194 0.143849 3.443044 0.041131 1.050275 0.72413124E+01 0.67917349E+02 1.572851 1.473969 -0.777914 2.498640 0.999731 3.207970 8.203155 0.580433 1.125099 -0.747466 0.008023 0.031255 -0.046971 0.056987 0.003260 0.000568 -0.009237 -0.009398 -0.000679 -0.008778 -0.003396 0.012174 1.598902 1.290538 0.053958 -0.171747 1.498054 -0.331727 2.008112 0.002184 21 H 1.074380 10.488017 6.654624 0.035917 1.632109 0.12636286E+02 0.13671072E+03 2.136881 1.955109 -1.096387 2.302987 0.996539 4.028839 11.196075 0.499079 1.134367 -0.743244 -0.067411 0.018579 0.007332 0.070308 -0.006498 -0.002226 0.002508 0.005633 -0.006017 -0.006294 -0.002744 0.009038 2.217566 3.188430 -0.231950 -0.114904 1.724087 0.190651 1.740181 0.003897 22 H 6.909547 5.751860 3.862575 0.034343 1.481525 0.11318377E+02 0.11929228E+03 2.024424 1.869219 -0.813068 2.444730 0.998251 3.826275 10.542833 0.502008 1.157624 -0.738455 0.052029 -0.023774 -0.040094 0.069855 -0.004629 -0.007914 0.002322 -0.000462 -0.008834 -0.009142 -0.001201 0.010343 2.095426 2.256485 -0.228412 -0.750154 1.675016 0.168230 2.354778 0.003505 23 H 6.475852 8.933187 8.231480 0.036449 1.407752 0.10359133E+02 0.10687694E+03 1.958433 1.793260 -1.010252 2.372699 0.997776 3.689698 10.084945 0.509977 1.164111 -0.736834 0.029959 0.039308 0.040296 0.063769 0.004327 0.014037 0.001475 0.006315 0.002782 -0.012675 -0.004057 0.016732 2.032595 1.813281 0.370296 0.346048 2.323877 0.531084 1.960627 0.002512 24 H 2.020624 5.560616 7.146487 0.042949 1.512441 0.11335581E+02 0.11992492E+03 2.068382 1.881642 -1.173703 2.288242 0.995553 3.925086 10.956177 0.494287 1.171282 -0.733801 -0.017336 -0.054851 0.044205 0.072548 0.007355 -0.003098 -0.011954 -0.004425 -0.002615 -0.011964 -0.004250 0.016215 2.167478 1.768285 0.055494 -0.071274 2.459618 -0.825884 2.274532 0.003246 25 H 2.513459 1.369951 9.113941 0.042880 1.554660 0.11801338E+02 0.12840583E+03 2.240899 2.012796 -1.465784 2.137191 0.990634 4.540451 13.631183 0.437274 1.287358 -0.703887 0.061021 -0.022120 -0.038263 0.075346 -0.006176 -0.004000 -0.005083 0.009019 0.003707 -0.011457 0.003992 0.007465 2.394069 2.905535 -0.429060 -0.791050 1.889119 0.397535 2.387553 0.003121 26 H 9.570856 5.635020 10.676331 0.041141 1.050317 0.72416940E+01 0.67921812E+02 1.572885 1.474000 -0.777897 2.498637 0.999731 3.208063 8.203442 0.580431 1.125087 -0.747468 -0.008024 0.031255 -0.046967 0.056984 -0.003260 -0.000567 -0.009237 -0.009396 -0.000677 -0.008777 -0.003396 0.012173 1.598936 1.290565 -0.053959 0.171752 1.498088 -0.331734 2.008155 0.002170 27 H 3.853970 4.700888 13.887910 0.035898 1.632130 0.12636486E+02 0.13671338E+03 2.136901 1.955126 -1.096393 2.302982 0.996539 4.028864 11.196155 0.499076 1.134370 -0.743244 0.067412 0.018577 0.007335 0.070309 0.006498 0.002226 0.002508 0.005633 -0.006018 -0.006294 -0.002744 0.009038 2.217588 3.188465 0.231955 0.114908 1.724102 0.190655 1.740197 0.003899 28 H 7.875503 -0.035269 11.095861 0.034319 1.481468 0.11317830E+02 0.11928515E+03 2.024390 1.869190 -0.813011 2.444765 0.998252 3.826181 10.542533 0.502005 1.157643 -0.738452 -0.052033 -0.023779 -0.040092 0.069859 0.004630 0.007913 0.002322 -0.000462 -0.008835 -0.009142 -0.001202 0.010344 2.095390 2.256446 0.228407 0.750136 1.674989 0.168228 2.354734 0.003511 29 H 8.309198 3.442017 0.998194 0.036451 1.407798 0.10359544E+02 0.10688208E+03 1.958458 1.793282 -1.010276 2.372679 0.997776 3.689764 10.085120 0.509981 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0.67921375E+02 1.572891 1.474005 -0.777913 2.498633 0.999731 3.208050 8.203438 0.580424 1.125102 -0.747465 -0.008023 -0.031255 0.046969 0.056985 0.003260 0.000568 -0.009237 -0.009396 -0.000675 -0.008777 -0.003396 0.012173 1.598943 1.290569 0.053959 -0.171753 1.498093 -0.331736 2.008168 0.002187 33 H 8.782320 0.494324 7.811949 0.035915 1.632093 0.12636135E+02 0.13670870E+03 2.136872 1.955101 -1.096369 2.302998 0.996539 4.028811 11.195990 0.499078 1.134372 -0.743243 0.067413 -0.018578 -0.007332 0.070309 -0.006497 -0.002225 0.002508 0.005634 -0.006017 -0.006294 -0.002743 0.009037 2.217557 3.188417 -0.231950 -0.114905 1.724080 0.190650 1.740174 0.003894 34 H 2.947153 5.230481 10.603998 0.034337 1.481516 0.11318292E+02 0.11929118E+03 2.024420 1.869215 -0.813074 2.444729 0.998251 3.826261 10.542790 0.502007 1.157628 -0.738455 -0.052031 0.023776 0.040095 0.069857 -0.004629 -0.007915 0.002323 -0.000464 -0.008838 -0.009144 -0.001201 0.010345 2.095421 2.256480 -0.228411 -0.750151 1.675013 0.168230 2.354771 0.003507 35 H 3.380848 2.049154 6.235093 0.036444 1.407752 0.10359134E+02 0.10687689E+03 1.958429 1.793258 -1.010256 2.372697 0.997776 3.689695 10.084914 0.509979 1.164108 -0.736835 -0.029958 -0.039307 -0.040297 0.063768 0.004327 0.014036 0.001476 0.006314 0.002784 -0.012674 -0.004057 0.016732 2.032590 1.813278 0.370294 0.346047 2.323870 0.531080 1.960622 0.002511 36 H 7.836077 5.421725 7.320086 0.042969 1.512418 0.11335385E+02 0.11992234E+03 2.068357 1.881623 -1.173696 2.288247 0.995553 3.925059 10.956083 0.494290 1.171278 -0.733801 0.017336 0.054849 -0.044205 0.072547 0.007354 -0.003098 -0.011954 -0.004427 -0.002614 -0.011964 -0.004251 0.016214 2.167450 1.768267 0.055492 -0.071272 2.459582 -0.825865 2.274502 0.003246 37 C 8.169233 9.276768 4.778309 0.529029 21.556245 0.24308363E+03 0.49968592E+04 7.019972 5.434211 0.322030 2.163202 0.999725 22.558274 62.875061 0.654058 0.455563 -1.029103 0.056822 -0.020676 -0.054569 0.081450 0.049796 -0.019565 -0.048824 -0.193049 -0.152251 -0.085720 -0.061945 0.147665 7.863270 10.573804 -1.050675 0.406642 4.350199 1.239837 8.665806 -0.004626 38 C 0.131094 5.776151 3.061127 0.510072 17.981627 0.19577838E+03 0.38324053E+04 6.256771 4.931812 0.245864 2.147594 0.999639 21.938503 60.695197 0.671614 0.465886 -1.018035 -0.006232 0.036291 -0.039068 0.053686 0.000755 -0.038716 -0.029442 0.183087 -0.181081 -0.093797 -0.036051 0.129848 6.884300 3.980880 0.327521 0.917151 8.341699 1.703586 8.330322 -0.006168 39 C 7.016985 6.499486 0.671249 0.533569 21.704244 0.22710017E+03 0.45891121E+04 6.983551 5.225842 0.404456 2.188967 0.999793 22.338739 61.711641 0.672153 0.450948 -1.031834 0.073068 0.034064 0.008039 0.081018 0.004360 0.014058 -0.106840 -0.106595 0.080517 -0.083945 -0.056655 0.140600 7.980954 8.552065 -0.750189 -1.105752 7.603322 3.965702 7.787475 -0.008077 40 C 1.285314 10.719052 2.693676 0.530396 20.295613 0.22257515E+03 0.44700722E+04 6.651232 5.159966 0.502481 2.223367 0.999741 22.119824 60.695829 0.679861 0.448589 -1.034350 -0.052277 -0.032514 -0.043120 0.075163 -0.051721 -0.078791 0.057930 0.106567 -0.078179 -0.093616 -0.048136 0.141752 7.410547 5.630238 0.783009 1.951306 8.444501 -2.635315 8.156902 -0.009815 41 C 1.055653 8.103827 14.039809 0.542068 19.979059 0.21202377E+03 0.42374389E+04 6.745004 5.142114 0.147141 2.111923 0.999634 22.252384 62.373042 0.655326 0.467660 -1.016232 -0.049091 0.026029 0.039897 0.068405 -0.007619 0.089867 -0.003483 0.148342 0.106889 -0.092393 -0.044343 0.136736 7.628036 5.155901 0.315350 -1.436785 12.131407 -0.137259 5.596801 -0.006051 42 C 7.118509 10.453691 0.724775 0.532553 21.134706 0.23014534E+03 0.46683450E+04 6.900841 5.287915 0.223386 2.128911 0.999738 22.380270 62.038721 0.662746 0.455615 -1.028700 0.025352 -0.057022 0.042350 0.075418 0.000319 0.032985 0.104071 -0.097490 0.134171 -0.093474 -0.049400 0.142873 7.745396 9.675290 0.769321 -1.641196 6.903993 -3.017178 6.656905 -0.009560 43 C 3.240883 7.492703 2.454977 0.529035 21.555745 0.24307649E+03 0.49966743E+04 7.019868 5.434130 0.322025 2.163209 0.999725 22.557894 62.873697 0.654063 0.455563 -1.029103 0.056817 0.020677 0.054583 0.081456 -0.049793 0.019565 -0.048825 -0.193050 -0.152245 -0.085720 -0.061944 0.147664 7.863154 10.573668 1.050677 -0.406594 4.350140 1.239816 8.665655 -0.004623 44 C 5.059444 10.993320 4.172160 0.510084 17.980871 0.19576842E+03 0.38321636E+04 6.256637 4.931715 0.245807 2.147593 0.999638 21.937819 60.693050 0.671615 0.465891 -1.018032 -0.006235 -0.036294 0.039064 0.053686 -0.000762 0.038723 -0.029437 0.183087 -0.181074 -0.093792 -0.036058 0.129850 6.884148 3.980801 -0.327513 -0.917132 8.341485 1.703529 8.330158 -0.006129 45 C 2.088635 10.269985 6.562038 0.533601 21.704295 0.22710076E+03 0.45891253E+04 6.983531 5.225828 0.404496 2.188978 0.999793 22.338831 61.711821 0.672159 0.450944 -1.031836 0.073066 -0.034060 -0.008046 0.081015 -0.004363 -0.014058 -0.106838 -0.106596 0.080510 -0.083946 -0.056651 0.140597 7.980928 8.552057 0.750195 1.105757 7.603289 3.965676 7.787437 -0.008054 46 C 6.213664 6.050418 4.539611 0.530389 20.296914 0.22259172E+03 0.44704926E+04 6.651475 5.160129 0.502420 2.223325 0.999741 22.120940 60.699688 0.679855 0.448584 -1.034352 -0.052281 0.032519 0.043114 0.075164 0.051725 0.078778 0.057926 0.106563 -0.078141 -0.093605 -0.048136 0.141740 7.410831 5.630439 -0.783026 -1.951400 8.444821 -2.635447 8.157231 -0.009851 47 C 5.984003 8.369685 7.660050 0.542089 19.978390 0.21201554E+03 0.42372375E+04 6.744898 5.142044 0.147123 2.111929 0.999634 22.251905 62.371635 0.655324 0.467665 -1.016228 -0.049096 -0.026027 -0.039894 0.068405 0.007618 -0.089872 -0.003488 0.148336 0.106877 -0.092388 -0.044350 0.136738 7.627911 5.155823 -0.315336 1.436749 12.131202 -0.137237 5.596708 -0.006036 48 C 2.190159 6.315780 6.508511 0.532589 21.133821 0.23013407E+03 0.46680634E+04 6.900704 5.287823 0.223346 2.128913 0.999738 22.379575 62.036615 0.662744 0.455622 -1.028695 0.025355 0.057016 -0.042356 0.075417 -0.000326 -0.032984 0.104084 -0.097488 0.134155 -0.093473 -0.049411 0.142885 7.745236 9.675096 -0.769302 1.641163 6.903845 -3.017097 6.656766 -0.009559 49 C 1.687467 1.705573 9.688264 0.529039 21.556354 0.24308474E+03 0.49968898E+04 7.019999 5.434224 0.322011 2.163195 0.999725 22.558360 62.875434 0.654057 0.455563 -1.029102 -0.056824 0.020676 0.054571 0.081453 0.049795 -0.019571 -0.048823 -0.193053 -0.152229 -0.085727 -0.061936 0.147663 7.863306 10.573866 -1.050693 0.406617 4.350217 1.239847 8.665834 -0.004615 50 C 9.725606 5.206190 11.405446 0.510051 17.981755 0.19577982E+03 0.38324426E+04 6.256809 4.931837 0.245865 2.147592 0.999639 21.938618 60.695700 0.671611 0.465887 -1.018034 0.006234 -0.036288 0.039071 0.053687 0.000756 -0.038719 -0.029446 0.183090 -0.181084 -0.093803 -0.036048 0.129851 6.884347 3.980902 0.327525 0.917157 8.341764 1.703606 8.330375 -0.006163 51 C 2.839715 4.482855 13.795324 0.533564 21.704387 0.22710189E+03 0.45891516E+04 6.983553 5.225841 0.404500 2.188977 0.999793 22.338832 61.711757 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0.23014319E+03 0.46682893E+04 6.900805 5.287893 0.223335 2.128898 0.999738 22.380109 62.038134 0.662747 0.455615 -1.028700 -0.025338 0.057028 -0.042348 0.075416 0.000315 0.032983 0.104073 -0.097480 0.134152 -0.093473 -0.049398 0.142870 7.745352 9.675262 0.769314 -1.641187 6.903939 -3.017141 6.656855 -0.009548 55 C 6.615817 3.489638 12.011596 0.529045 21.556332 0.24308464E+03 0.49968878E+04 7.020008 5.434234 0.321972 2.163183 0.999725 22.558323 62.875351 0.654054 0.455565 -1.029101 -0.056818 -0.020679 -0.054573 0.081450 -0.049792 0.019563 -0.048825 -0.193055 -0.152250 -0.085720 -0.061946 0.147666 7.863312 10.573880 1.050690 -0.406621 4.350219 1.239847 8.665838 -0.004607 56 C 4.797256 -0.010979 10.294413 0.510054 17.981656 0.19577847E+03 0.38324099E+04 6.256787 4.931817 0.245865 2.147594 0.999639 21.938548 60.695473 0.671613 0.465887 -1.018034 0.006233 0.036288 -0.039067 0.053683 -0.000759 0.038720 -0.029443 0.183081 -0.181071 -0.093796 -0.036050 0.129846 6.884323 3.980888 -0.327521 -0.917153 8.341724 1.703592 8.330356 -0.006132 57 C 7.768065 0.712356 7.904535 0.533596 21.703976 0.22709688E+03 0.45890252E+04 6.983465 5.225786 0.404543 2.188999 0.999793 22.338548 61.710804 0.672161 0.450945 -1.031837 -0.073068 0.034063 0.008044 0.081019 -0.004364 -0.014058 -0.106838 -0.106593 0.080503 -0.083946 -0.056649 0.140596 7.980849 8.551985 0.750185 1.105739 7.603211 3.965625 7.787351 -0.008066 58 C 3.643036 4.931923 9.926962 0.530387 20.296828 0.22259065E+03 0.44704654E+04 6.651466 5.160123 0.502414 2.223326 0.999741 22.120847 60.699377 0.679854 0.448585 -1.034351 0.052282 -0.032525 -0.043119 0.075170 0.051719 0.078774 0.057930 0.106559 -0.078148 -0.093609 -0.048126 0.141735 7.410822 5.630434 -0.783032 -1.951393 8.444822 -2.635444 8.157211 -0.009846 59 C 3.872697 2.612656 6.806523 0.542067 19.978669 0.21201890E+03 0.42373173E+04 6.744939 5.142071 0.147150 2.111933 0.999634 22.252039 62.371900 0.655325 0.467663 -1.016231 0.049096 0.026029 0.039889 0.068404 0.007617 -0.089870 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0.098929 0.079657 -0.101106 0.037768 0.063338 9.409810 5.465971 -0.972815 -1.152093 9.472788 5.051326 13.290672 0.035963 101 O 7.445751 1.548344 8.806671 -0.576053 46.670191 0.69992559E+03 0.17997742E+05 10.351855 8.254393 -0.041523 2.008318 0.998087 29.318196 80.063508 0.652515 0.365048 -1.132681 -0.004433 -0.045916 -0.046378 0.065413 -0.003965 -0.021765 -0.004468 -0.101752 0.160441 -0.081338 0.023908 0.057430 11.946228 10.038791 -0.797004 0.472730 12.702795 6.605902 13.097097 0.052949 102 O 6.987415 0.057367 7.196252 -0.512956 36.993211 0.51538721E+03 0.12248311E+05 8.808098 7.023679 0.440664 2.193969 0.998517 27.067457 70.531984 0.718020 0.358944 -1.140072 0.019906 0.037475 0.028701 0.051229 0.041785 0.040316 -0.033565 -0.079523 0.033830 -0.088949 0.028971 0.059978 10.069295 10.716839 3.543391 3.213894 9.924540 4.600957 9.566505 0.032645 103 O 4.094473 3.739399 10.057162 -0.579466 43.530550 0.71641264E+03 0.18526116E+05 9.846906 8.361211 -0.068503 1.997442 0.998337 29.434811 80.565326 0.647260 0.365937 -1.132182 -0.020079 0.056871 -0.027220 0.066170 0.004159 0.057594 0.000181 -0.038678 -0.163769 -0.088882 0.040154 0.048728 10.797739 8.904395 -2.757303 -0.869247 14.651226 -2.969116 8.837597 0.053220 104 O 3.890439 5.716944 9.014845 -0.497902 32.351177 0.44362641E+03 0.10145583E+05 7.960326 6.437887 0.506796 2.215843 0.999385 26.436200 67.371606 0.764444 0.350349 -1.148069 0.005548 -0.034473 0.032398 0.047632 0.058454 0.044949 -0.037863 0.023627 0.053430 -0.097643 0.038939 0.058704 8.996442 5.735188 1.059001 -2.047173 9.241671 -5.057525 12.012465 0.032707 105 O 4.653348 1.924535 7.574408 -0.578900 42.790416 0.70268431E+03 0.18118578E+05 9.831406 8.309519 -0.136055 1.980447 0.997671 29.479044 81.082426 0.644643 0.368488 -1.128025 -0.030107 0.042933 -0.050681 0.072926 -0.022996 -0.019917 -0.043851 0.057123 0.040774 -0.070798 0.028810 0.041988 10.911261 8.853220 -2.006488 3.024477 13.477567 -0.628326 10.402995 0.062733 106 O 3.789901 3.829493 6.755890 -0.495166 35.853179 0.47474157E+03 0.11049471E+05 8.607958 6.710395 0.519637 2.227208 0.999090 26.471290 68.191410 0.739864 0.355689 -1.143038 0.013423 -0.054153 0.006673 0.056189 -0.009702 -0.080648 -0.005130 -0.038163 -0.065484 -0.096779 0.030461 0.066318 9.967402 5.864034 -0.137346 0.304007 18.417809 -1.212393 5.620364 0.035206 107 O 6.440368 4.305441 8.106344 -0.562903 41.450495 0.65965287E+03 0.16714518E+05 9.551088 8.003540 -0.097997 1.995689 0.998328 28.924865 78.437953 0.663816 0.364150 -1.133258 0.069887 0.007729 -0.001369 0.070326 0.012159 -0.009869 0.064023 0.033427 0.012121 -0.075105 0.017422 0.057683 10.547462 14.248324 1.007130 0.559983 9.745604 -2.943901 7.648458 0.059763 108 O 8.645312 4.186787 8.553217 -0.491505 32.358104 0.44723707E+03 0.10237561E+05 7.953935 6.453881 0.670474 2.277154 0.999525 26.193616 66.542903 0.766147 0.349249 -1.150244 -0.046254 0.005157 -0.020965 0.051045 -0.052907 0.040271 0.045501 -0.009283 0.057234 -0.094800 0.040648 0.054151 8.941791 10.655549 -2.692342 3.798390 7.353366 -3.151522 8.816456 0.041706 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 35.998788 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= 28112 The rms potential error without charges in kcal/mol is= 2.61585 The rms potential error with partial charges in kcal/mol is= 0.81440 The RRMSE value at monopole order= 0.31133 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79789 The RRMSE value at monopole order with cloud penetration is= 0.30502 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79012 The RRMSE value at dipole order= 0.30205 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76974 The RRMSE value at dipole order with cloud penetration= 0.29426 ****************************************************** 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.