108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.869000 0.000000 0.000000 }, { 0.000000 11.285800 0.000000 }, { 0.000000 -0.296147 14.481972 }] Co 9.100402 8.485297 1.928275 0.994928 Co 8.760909 2.725627 9.989519 0.990033 Co 4.165902 8.295329 5.312711 0.994906 Co 3.826409 2.473052 11.733439 0.990356 Co 0.768598 2.504356 12.553697 0.994662 Co 1.108091 8.264026 4.492453 0.990131 Co 5.703098 2.694324 9.169261 0.995072 Co 6.042591 8.516601 2.748533 0.990574 Co 0.000000 5.642900 0.000000 1.021086 Co 4.934500 -0.148073 7.240986 1.020986 Co 0.000000 0.000000 0.000000 1.019061 Co 4.934500 5.494826 7.240986 1.019242 H 7.352405 9.586027 5.359778 0.040169 H 0.375022 5.339001 3.823241 0.037884 H 6.059566 6.342652 0.550315 0.037955 H 1.973800 10.979204 3.403263 0.030839 H 1.539564 7.601479 13.497198 0.034784 H 6.918169 11.194033 0.072410 0.045100 H 2.417905 7.194600 1.881208 0.040183 H 5.309522 0.155825 3.417745 0.037906 H 1.125066 10.437975 6.690671 0.037962 H 6.908300 5.801423 3.837723 0.030871 H 6.474064 8.883000 8.225760 0.034780 H 1.983669 5.586594 7.168576 0.045096 H 2.516595 1.403626 9.122194 0.040176 H 9.493978 5.650652 10.658731 0.037900 H 3.809434 4.647001 13.931657 0.037969 H 7.895200 0.010449 11.078709 0.030848 H 8.329436 3.388174 0.984774 0.034802 H 2.950831 -0.204380 14.409562 0.045091 H 7.451095 3.795053 12.600764 0.040172 H 4.559478 10.833828 11.064227 0.037913 H 8.743934 0.551678 7.791301 0.037979 H 2.960700 5.188230 10.644249 0.030872 H 3.394936 2.106653 6.256212 0.034779 H 7.885331 5.403059 7.313396 0.045098 C 8.184362 9.276287 4.777603 0.531437 C 0.143101 5.783528 3.057144 0.522796 C 7.033636 6.506987 0.682101 0.534954 C 1.285931 10.720658 2.690750 0.534129 C 1.047101 8.118342 14.050409 0.542166 C 7.130352 10.465068 0.729891 0.532506 C 3.249862 7.504340 2.463383 0.531462 C 5.077600 10.997099 4.183842 0.522814 C 2.099136 10.273640 6.558885 0.534927 C 6.220431 6.059969 4.550236 0.534079 C 5.981601 8.366137 7.672549 0.542199 C 2.195852 6.315558 6.511095 0.532520 C 1.684638 1.713366 9.704369 0.531374 C 9.725899 5.206125 11.424828 0.522771 C 2.835364 4.482666 13.799871 0.534974 C 8.583069 0.268995 11.791222 0.534145 C 8.821899 2.871311 0.431563 0.542163 C 2.738648 0.524585 13.752081 0.532449 C 6.619138 3.485313 12.018589 0.531399 C 4.791399 -0.007446 10.298130 0.522830 C 7.769864 0.716013 7.923087 0.534947 C 3.648569 4.929684 9.931736 0.534086 C 3.887399 2.623516 6.809423 0.542205 C 7.673147 4.674095 7.970877 0.532534 O 7.911977 9.048758 3.552717 -0.562846 O 9.299559 9.108418 5.320821 -0.505517 O 0.067109 7.036567 3.163152 -0.562263 O 9.822616 5.130281 2.020814 -0.505449 O 7.351912 7.345087 1.575349 -0.572519 O 7.814274 5.850771 -0.032440 -0.516294 O 0.833931 9.532294 2.821667 -0.583011 O 1.043153 0.216676 1.783165 -0.496544 O 0.271398 7.719270 0.341775 -0.579853 O 1.131974 9.324562 14.001026 -0.487845 O 8.356082 10.098974 0.878042 -0.563171 O 6.157269 9.978804 1.329445 -0.494951 O 2.977477 7.731868 3.688269 -0.562699 O 4.365059 7.672208 1.920165 -0.505648 O 5.001609 9.744060 4.077834 -0.562242 O 4.888116 0.364546 5.220172 -0.505415 O 2.417412 9.435540 5.665637 -0.572503 O 2.879774 10.929856 7.273426 -0.516289 O 5.768430 7.248332 4.419319 -0.583054 O 5.977653 5.278151 5.457821 -0.496279 O 5.205897 9.061357 6.899211 -0.579860 O 6.066474 7.159917 7.721932 -0.488071 O 3.421582 6.681652 6.362944 -0.563117 O 1.222769 6.801823 5.911541 -0.494760 O 1.957023 1.940895 10.929255 -0.562738 O 0.569441 1.881235 9.161151 -0.505506 O 9.801891 3.953086 11.318820 -0.562161 O 0.046384 5.859372 12.461158 -0.505425 O 2.517088 3.644566 12.906623 -0.572494 O 2.054726 5.435029 0.032440 -0.516277 O 9.035069 1.457359 11.660305 -0.582943 O 8.825847 10.772977 12.698807 -0.496538 O 9.597602 3.270383 14.140197 -0.579782 O 8.737026 1.665091 0.480946 -0.487850 O 1.512918 0.890679 13.603930 -0.563099 O 3.711731 1.010849 13.152527 -0.494896 O 6.891523 3.257785 10.793703 -0.562743 O 5.503941 3.317445 12.561807 -0.505623 O 4.867391 1.245593 10.404138 -0.562299 O 4.980884 10.625107 9.261800 -0.505417 O 7.451588 1.554113 8.816335 -0.572495 O 6.989226 0.059797 7.208546 -0.516266 O 4.100569 3.741321 10.062653 -0.583025 O 3.891347 5.711502 9.024151 -0.496302 O 4.663102 1.928296 7.582761 -0.579933 O 3.802526 3.829736 6.760040 -0.488102 O 6.447418 4.308001 8.119028 -0.563156 O 8.646231 4.187830 8.570431 -0.494758 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 9.100402 8.485297 1.928275 0.994928 75.679005 0.15670506E+04 0.47508380E+05 14.871573 13.150270 0.610479 2.078494 0.994882 44.668663 117.446656 0.488204 0.413826 -1.138879 -0.008031 -0.000693 0.010589 0.013308 -0.027166 0.051760 0.008364 0.062921 0.245090 -0.087035 -0.018138 0.105172 16.405593 17.749620 -0.717687 -0.352870 15.083742 -0.250208 16.383416 2.801344 2 Co 8.760909 2.725627 9.989519 0.990033 93.392623 0.18340859E+04 0.57365096E+05 16.458648 13.791115 0.700797 2.111479 0.994099 44.233686 115.023644 0.503579 0.388875 -1.166199 0.002019 0.006433 0.000525 0.006763 0.042792 -0.054892 -0.042614 0.089238 -0.081400 -0.072401 -0.036407 0.108808 19.128752 22.933332 -0.750545 5.050911 14.909112 -0.246244 19.543813 2.806088 3 Co 4.165902 8.295329 5.312711 0.994906 75.671038 0.15668565E+04 0.47501749E+05 14.871671 13.150373 0.610286 2.078425 0.994884 44.666097 117.444841 0.488143 0.413884 -1.138821 -0.007987 0.000721 -0.010595 0.013287 0.027118 -0.051698 0.008448 0.064072 0.245756 -0.087467 -0.017918 0.105385 16.405700 17.749871 0.717566 0.352781 15.083787 -0.250176 16.383441 2.800857 4 Co 3.826409 2.473052 11.733439 0.990356 93.394953 0.18341318E+04 0.57365727E+05 16.457215 13.789935 0.700885 2.111554 0.994096 44.233036 115.013519 0.503685 0.388799 -1.166280 0.002013 -0.006470 -0.000510 0.006795 -0.042495 0.054406 -0.042804 0.089119 -0.080719 -0.072461 -0.035801 0.108262 19.127035 22.930971 0.750626 -5.050229 14.907972 -0.246422 19.542162 2.807346 5 Co 0.768598 2.504356 12.553697 0.994662 75.657289 0.15665304E+04 0.47491278E+05 14.872527 13.151112 0.609569 2.078155 0.994890 44.666462 117.460320 0.487993 0.414016 -1.138685 0.008043 0.000687 -0.010553 0.013287 -0.027334 0.052002 0.008427 0.063205 0.245299 -0.087335 -0.018096 0.105432 16.406671 17.750927 -0.717693 -0.352879 15.084664 -0.250239 16.384421 2.800027 6 Co 1.108091 8.264026 4.492453 0.990131 93.384577 0.18338922E+04 0.57357769E+05 16.458133 13.790719 0.700599 2.111440 0.994100 44.230604 115.015980 0.503566 0.388894 -1.166180 -0.002022 -0.006440 -0.000527 0.006771 0.042806 -0.054879 -0.042690 0.089334 -0.081499 -0.072504 -0.036361 0.108865 19.128126 22.932383 -0.750418 5.050815 14.908705 -0.246202 19.543290 2.806363 7 Co 5.703098 2.694324 9.169261 0.995072 75.683211 0.15671445E+04 0.47511091E+05 14.870992 13.149765 0.610776 2.078620 0.994878 44.667136 117.435627 0.488272 0.413769 -1.138938 0.007992 -0.000728 0.010616 0.013308 0.026987 -0.051702 0.008496 0.063650 0.245012 -0.087142 -0.018022 0.105164 16.404953 17.749035 0.717642 0.352805 15.083043 -0.250165 16.382781 2.801761 8 Co 6.042591 8.516601 2.748533 0.990574 93.393293 0.18340905E+04 0.57363533E+05 16.456186 13.789124 0.700952 2.111610 0.994095 44.231123 115.003854 0.503741 0.388762 -1.166319 -0.002004 0.006460 0.000530 0.006785 -0.043362 0.054423 -0.042297 0.089106 -0.080551 -0.071842 -0.036783 0.108624 19.125780 22.929338 0.750527 -5.049775 14.907104 -0.246369 19.540897 2.807891 9 Co 0.000000 5.642900 0.000000 1.021086 86.927202 0.17665731E+04 0.54761173E+05 15.801095 13.607670 0.769775 2.137918 0.993750 43.780135 113.493839 0.502687 0.393068 -1.162581 -0.000004 0.000013 0.000002 0.000014 -0.021340 0.076134 -0.083296 -0.074562 -0.126447 -0.122743 -0.006548 0.129291 17.885563 15.926966 -0.548926 -0.993216 21.024128 4.348187 16.705594 2.864891 10 Co 4.934500 -0.148073 7.240986 1.020986 86.920826 0.17664071E+04 0.54755480E+05 15.801355 13.607837 0.769467 2.137813 0.993751 43.779517 113.496671 0.502633 0.393114 -1.162531 -0.000004 0.000012 0.000007 0.000014 0.021618 -0.076047 -0.083421 -0.074550 -0.126987 -0.122728 -0.006798 0.129527 17.885936 15.927324 0.548904 0.993244 21.024676 4.348391 16.705809 2.864509 11 Co 0.000000 0.000000 0.000000 1.019061 95.246441 0.19110758E+04 0.60227713E+05 16.456296 13.920683 0.689922 2.111723 0.994285 43.767993 113.240169 0.511109 0.380255 -1.175928 -0.000009 -0.000008 0.000010 0.000015 0.068159 -0.059372 0.089908 0.033233 0.019636 -0.148142 0.063934 0.084208 18.893048 16.466336 0.528894 -0.617650 22.228625 -5.828783 17.984182 2.853577 12 Co 4.934500 5.494826 7.240986 1.019242 95.228959 0.19106503E+04 0.60211633E+05 16.455363 13.919978 0.689562 2.111652 0.994286 43.761451 113.224926 0.511069 0.380301 -1.175879 0.000003 -0.000000 -0.000000 0.000003 -0.071226 0.055378 0.090857 0.029750 0.012603 -0.148238 0.061935 0.086303 18.891946 16.465195 -0.528679 0.617904 22.228064 -5.828315 17.982580 2.853611 13 H 7.352405 9.586027 5.359778 0.040169 1.557829 0.11838419E+02 0.12886415E+03 2.240283 2.013049 -1.447547 2.142473 0.990754 4.552423 13.654035 0.438350 1.283650 -0.704647 -0.062098 0.019932 0.039094 0.076038 -0.006345 -0.003836 -0.004903 0.009597 0.005196 -0.011624 0.004091 0.007533 2.393288 2.919026 -0.405967 -0.802423 1.869760 0.378301 2.391078 0.003179 14 H 0.375022 5.339001 3.823241 0.037884 1.212594 0.87240608E+01 0.85624839E+02 1.727982 1.613746 -0.762093 2.494545 0.999768 3.381318 8.811240 0.557497 1.119394 -0.749292 0.017238 -0.031926 0.049842 0.061649 -0.004417 0.001327 -0.007835 -0.011056 -0.001567 -0.007458 -0.004739 0.012197 1.760012 1.434093 -0.087808 0.255836 1.629433 -0.372555 2.216510 0.002658 15 H 6.059566 6.342652 0.550315 0.037955 1.473358 0.11049883E+02 0.11584161E+03 2.014882 1.844905 -1.060946 2.337270 0.996943 3.836157 10.564501 0.505799 1.155105 -0.738372 -0.063563 -0.011647 -0.012109 0.065746 0.005779 0.004341 0.002037 0.005472 -0.004801 -0.005744 -0.003535 0.009279 2.087006 2.987218 0.173109 0.139896 1.619559 0.176866 1.654242 0.003440 16 H 1.973800 10.979204 3.403263 0.030839 1.536224 0.11813232E+02 0.12586926E+03 2.074146 1.909319 -0.855146 2.420651 0.997889 3.898639 10.807016 0.496747 1.157229 -0.738388 0.050356 0.015235 0.045084 0.069285 0.003921 0.008248 0.002455 -0.000339 -0.004797 -0.008870 -0.001255 0.010125 2.152268 2.297898 0.204934 0.790872 1.694864 0.148495 2.464041 0.003598 17 H 1.539564 7.601479 13.497198 0.034784 1.270303 0.90984232E+01 0.90921609E+02 1.831819 1.684293 -0.922814 2.421751 0.998836 3.541396 9.542842 0.524209 1.169231 -0.735637 0.032561 -0.032689 -0.039593 0.060798 -0.003420 -0.013320 0.000884 0.008802 0.005895 -0.011184 -0.005287 0.016470 1.894131 1.715322 -0.339768 -0.332329 2.130988 0.466960 1.836082 0.002271 18 H 6.918169 11.194033 0.072410 0.045100 1.499583 0.11235178E+02 0.11854407E+03 2.054504 1.871922 -1.133714 2.307121 0.995836 3.894019 10.838583 0.496340 1.169572 -0.734407 -0.024637 0.051611 -0.046645 0.073800 -0.007146 0.004054 -0.011514 -0.003395 -0.001975 -0.011320 -0.004693 0.016013 2.150025 1.767944 -0.092996 0.106964 2.391594 -0.814092 2.290536 0.003271 19 H 2.417905 7.194600 1.881208 0.040183 1.557722 0.11837445E+02 0.12885103E+03 2.240199 2.012982 -1.447522 2.142500 0.990754 4.552226 13.653358 0.438352 1.283669 -0.704644 -0.062099 -0.019935 -0.039099 0.076042 0.006348 0.003834 -0.004900 0.009603 0.005184 -0.011622 0.004086 0.007537 2.393192 2.918909 0.405946 0.802374 1.869696 0.378276 2.390971 0.003186 20 H 5.309522 0.155825 3.417745 0.037906 1.212530 0.87234905E+01 0.85617676E+02 1.727905 1.613679 -0.762090 2.494550 0.999768 3.381224 8.810859 0.557516 1.119374 -0.749297 0.017234 0.031931 -0.049846 0.061654 0.004417 -0.001326 -0.007839 -0.011052 -0.001573 -0.007459 -0.004740 0.012199 1.759932 1.434037 0.087802 -0.255819 1.629357 -0.372527 2.216400 0.002670 21 H 1.125066 10.437975 6.690671 0.037962 1.473495 0.11051140E+02 0.11585808E+03 2.014992 1.844996 -1.061102 2.337184 0.996941 3.836375 10.565250 0.505792 1.155088 -0.738375 -0.063557 0.011650 0.012107 0.065740 -0.005781 -0.004344 0.002037 0.005469 -0.004794 -0.005748 -0.003533 0.009281 2.087124 2.987407 -0.173120 -0.139906 1.619639 0.176882 1.654327 0.003428 22 H 6.908300 5.801423 3.837723 0.030871 1.536173 0.11812796E+02 0.12586287E+03 2.074052 1.909245 -0.855229 2.420611 0.997889 3.898549 10.806529 0.496774 1.157183 -0.738399 0.050357 -0.015226 -0.045102 0.069296 -0.003921 -0.008252 0.002457 -0.000346 -0.004800 -0.008876 -0.001253 0.010128 2.152162 2.297785 -0.204924 -0.790806 1.694799 0.148489 2.463903 0.003606 23 H 6.474064 8.883000 8.225760 0.034780 1.270341 0.90987438E+01 0.90925952E+02 1.831889 1.684348 -0.922883 2.421728 0.998835 3.541441 9.543139 0.524187 1.169267 -0.735629 0.032562 0.032678 0.039596 0.060794 0.003415 0.013316 0.000888 0.008810 0.005886 -0.011176 -0.005292 0.016468 1.894208 1.715385 0.339794 0.332353 2.131084 0.466994 1.836155 0.002261 24 H 1.983669 5.586594 7.168576 0.045096 1.499542 0.11234794E+02 0.11853867E+03 2.054447 1.871876 -1.133658 2.307150 0.995837 3.893922 10.838151 0.496353 1.169554 -0.734412 -0.024639 -0.051631 0.046634 0.073808 0.007144 -0.004067 -0.011515 -0.003406 -0.001996 -0.011315 -0.004706 0.016020 2.149961 1.767899 0.092994 -0.106964 2.391521 -0.814054 2.290464 0.003252 25 H 2.516595 1.403626 9.122194 0.040176 1.557846 0.11838599E+02 0.12886661E+03 2.240295 2.013061 -1.447548 2.142470 0.990753 4.552467 13.654194 0.438350 1.283644 -0.704648 0.062098 -0.019931 -0.039094 0.076037 -0.006347 -0.003837 -0.004902 0.009604 0.005189 -0.011625 0.004088 0.007537 2.393301 2.919045 -0.405969 -0.802425 1.869770 0.378301 2.391087 0.003174 26 H 9.493978 5.650652 10.658731 0.037900 1.212633 0.87244297E+01 0.85629436E+02 1.728020 1.613779 -0.762108 2.494534 0.999767 3.381384 8.811486 0.557491 1.119393 -0.749292 -0.017240 0.031924 -0.049840 0.061648 -0.004416 0.001328 -0.007833 -0.011053 -0.001561 -0.007456 -0.004738 0.012194 1.760051 1.434122 -0.087810 0.255844 1.629468 -0.372564 2.216563 0.002664 27 H 3.809434 4.647001 13.931657 0.037969 1.473414 0.11050392E+02 0.11584813E+03 2.014913 1.844931 -1.061064 2.337210 0.996942 3.836237 10.564732 0.505803 1.155084 -0.738377 0.063562 0.011650 0.012110 0.065745 0.005782 0.004343 0.002037 0.005471 -0.004800 -0.005748 -0.003535 0.009282 2.087040 2.987272 0.173111 0.139897 1.619581 0.176870 1.654265 0.003436 28 H 7.895200 0.010449 11.078709 0.030848 1.536255 0.11813535E+02 0.12587331E+03 2.074171 1.909340 -0.855152 2.420644 0.997889 3.898684 10.807179 0.496746 1.157225 -0.738389 -0.050357 -0.015234 -0.045083 0.069284 0.003920 0.008248 0.002454 -0.000337 -0.004792 -0.008869 -0.001255 0.010124 2.152294 2.297927 0.204937 0.790887 1.694881 0.148496 2.464073 0.003597 29 H 8.329436 3.388174 0.984774 0.034802 1.270345 0.90988025E+01 0.90926307E+02 1.831848 1.684318 -0.922829 2.421738 0.998836 3.541468 9.543070 0.524210 1.169217 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1.727914 1.613688 -0.762106 2.494544 0.999768 3.381243 8.810943 0.557514 1.119377 -0.749296 -0.017236 -0.031926 0.049845 0.061651 0.004417 -0.001325 -0.007839 -0.011054 -0.001578 -0.007459 -0.004740 0.012200 1.759941 1.434045 0.087802 -0.255819 1.629367 -0.372529 2.216412 0.002667 33 H 8.743934 0.551678 7.791301 0.037979 1.473426 0.11050526E+02 0.11585024E+03 2.014946 1.844959 -1.061086 2.337204 0.996941 3.836275 10.564970 0.505790 1.155105 -0.738371 0.063559 -0.011652 -0.012107 0.065743 -0.005782 -0.004345 0.002036 0.005467 -0.004791 -0.005750 -0.003532 0.009282 2.087075 2.987325 -0.173115 -0.139902 1.619606 0.176875 1.654293 0.003426 34 H 2.960700 5.188230 10.644249 0.030872 1.536175 0.11812810E+02 0.12586302E+03 2.074052 1.909245 -0.855246 2.420605 0.997889 3.898544 10.806507 0.496775 1.157181 -0.738399 -0.050357 0.015227 0.045101 0.069295 -0.003922 -0.008251 0.002459 -0.000344 -0.004800 -0.008874 -0.001255 0.010129 2.152162 2.297786 -0.204925 -0.790806 1.694799 0.148490 2.463901 0.003603 35 H 3.394936 2.106653 6.256212 0.034779 1.270328 0.90986292E+01 0.90924604E+02 1.831884 1.684344 -0.922853 2.421743 0.998836 3.541432 9.543133 0.524184 1.169275 -0.735627 -0.032560 -0.032679 -0.039594 0.060793 0.003414 0.013316 0.000889 0.008807 0.005888 -0.011176 -0.005292 0.016467 1.894202 1.715380 0.339793 0.332351 2.131077 0.466992 1.836149 0.002252 36 H 7.885331 5.403059 7.313396 0.045098 1.499598 0.11235300E+02 0.11854524E+03 2.054483 1.871906 -1.133672 2.307133 0.995837 3.894010 10.838419 0.496355 1.169539 -0.734415 0.024636 0.051629 -0.046630 0.073803 0.007144 -0.004067 -0.011516 -0.003402 -0.001998 -0.011316 -0.004704 0.016020 2.150001 1.767929 0.092997 -0.106966 2.391566 -0.814076 2.290508 0.003253 37 C 8.184362 9.276287 4.777603 0.531437 21.430419 0.24103488E+03 0.49446502E+04 6.992128 5.411928 0.324137 2.164844 0.999711 22.501396 62.668266 0.655232 0.455675 -1.028961 0.055516 -0.017802 -0.054535 0.079831 0.047374 -0.020323 -0.048902 -0.193852 -0.158857 -0.085279 -0.062678 0.147958 7.831070 10.573432 -0.996554 0.395619 4.292086 1.192404 8.627691 -0.004059 38 C 0.143101 5.783528 3.057144 0.522796 18.768501 0.20482256E+03 0.40495410E+04 6.400475 5.017698 0.253865 2.146530 0.999711 22.062439 61.074597 0.672072 0.460959 -1.022113 -0.013145 0.039220 -0.041540 0.058622 0.003242 -0.042103 -0.026399 0.175740 -0.172192 -0.088588 -0.038084 0.126672 7.059767 4.116528 0.253135 1.085194 8.503819 1.760139 8.558955 -0.005941 39 C 7.033636 6.506987 0.682101 0.534954 20.983419 0.21789450E+03 0.43621289E+04 6.841320 5.126039 0.401663 2.191633 0.999826 22.135432 61.063821 0.676558 0.452219 -1.030079 0.070341 0.028831 0.009565 0.076620 0.007498 0.014204 -0.106988 -0.102736 0.076167 -0.086089 -0.053226 0.139315 7.809735 8.347098 -0.823747 -1.017439 7.422432 3.886583 7.659677 -0.007465 40 C 1.285931 10.720658 2.690750 0.534129 20.323838 0.22083012E+03 0.44275519E+04 6.659353 5.140080 0.491408 2.220403 0.999770 22.083521 60.600751 0.680907 0.448655 -1.034021 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6.991994 5.411840 0.324256 2.164895 0.999711 22.500952 62.666404 0.655242 0.455672 -1.028964 0.055522 0.017818 0.054505 0.079819 -0.047386 0.020302 -0.048881 -0.193852 -0.158814 -0.085273 -0.062672 0.147945 7.830906 10.573200 0.996518 -0.395661 4.292013 1.192372 8.627507 -0.004013 44 C 5.077600 10.997099 4.183842 0.522814 18.768442 0.20482235E+03 0.40495302E+04 6.400432 5.017681 0.253855 2.146527 0.999711 22.062291 61.073865 0.672077 0.460957 -1.022116 -0.013168 -0.039227 0.041528 0.058623 -0.003247 0.042110 -0.026407 0.175759 -0.172217 -0.088603 -0.038085 0.126688 7.059718 4.116518 -0.253155 -1.085190 8.503707 1.760166 8.558930 -0.005873 45 C 2.099136 10.273640 6.558885 0.534927 20.984724 0.21790948E+03 0.43625048E+04 6.841559 5.126181 0.401557 2.191578 0.999826 22.136464 61.067251 0.676555 0.452213 -1.030082 0.070344 -0.028807 -0.009573 0.076614 -0.007500 -0.014203 -0.106978 -0.102712 0.076179 -0.086083 -0.053217 0.139300 7.810036 8.347428 0.823787 1.017496 7.422676 3.886759 7.660002 -0.007522 46 C 6.220431 6.059969 4.550236 0.534079 20.324537 0.22084150E+03 0.44278193E+04 6.659402 5.140150 0.491575 2.220457 0.999771 22.083897 60.601265 0.680918 0.448644 -1.034031 -0.051567 0.031637 0.043115 0.074290 0.054826 0.078209 0.058629 0.107350 -0.076659 -0.093627 -0.049912 0.143540 7.440894 5.598214 -0.668621 -2.012477 8.390507 -2.742338 8.333962 -0.009530 47 C 5.981601 8.366137 7.672549 0.542199 19.117352 0.20203103E+03 0.39947990E+04 6.576994 5.040573 0.130884 2.110970 0.999585 22.053594 61.764250 0.656835 0.471599 -1.012704 -0.047608 -0.021318 -0.036624 0.063736 0.007032 -0.088183 -0.002337 0.157800 0.115455 -0.098484 -0.039599 0.138084 7.409243 5.073325 -0.348179 1.432450 11.659488 -0.222845 5.494917 -0.005401 48 C 2.195852 6.315558 6.511095 0.532520 21.114628 0.23065838E+03 0.46809414E+04 6.895847 5.293850 0.231363 2.131406 0.999726 22.383775 62.044959 0.662425 0.455623 -1.028787 0.026299 0.056329 -0.044265 0.076316 0.000361 -0.033867 0.103965 -0.095901 0.126278 -0.094007 -0.047632 0.141639 7.731714 9.689165 -0.631190 1.535052 6.796656 -2.992132 6.709321 -0.009504 49 C 1.684638 1.713366 9.704369 0.531374 21.431488 0.24104912E+03 0.49450094E+04 6.992309 5.412052 0.324201 2.164849 0.999711 22.502108 62.670433 0.655232 0.455669 -1.028965 -0.055521 0.017812 0.054521 0.079827 0.047373 -0.020324 -0.048891 -0.193841 -0.158850 -0.085277 -0.062669 0.147947 7.831284 10.573754 -0.996579 0.395658 4.292177 1.192437 8.627921 -0.004149 50 C 9.725899 5.206125 11.424828 0.522771 18.769084 0.20482992E+03 0.40497183E+04 6.400568 5.017759 0.253909 2.146535 0.999711 22.062835 61.075703 0.672074 0.460954 -1.022118 0.013137 -0.039213 0.041548 0.058621 0.003240 -0.042100 -0.026399 0.175733 -0.172186 -0.088586 -0.038080 0.126666 7.059878 4.116580 0.253145 1.085218 8.503972 1.760186 8.559082 -0.005967 51 C 2.835364 4.482666 13.799871 0.534974 20.983815 0.21789893E+03 0.43622346E+04 6.841374 5.126069 0.401614 2.191612 0.999826 22.135658 61.064331 0.676561 0.452215 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0.46811848E+04 6.895939 5.293880 0.231830 2.131538 0.999727 22.384717 62.047847 0.662438 0.455609 -1.028795 -0.026268 0.056366 -0.044232 0.076312 -0.000386 0.033841 0.103924 -0.095880 0.126378 -0.093984 -0.047612 0.141596 7.731838 9.689305 0.631206 -1.535099 6.796754 -2.992210 6.709454 -0.009525 55 C 6.619138 3.485313 12.018589 0.531399 21.430590 0.24103684E+03 0.49447051E+04 6.992187 5.411967 0.324192 2.164862 0.999711 22.501546 62.668968 0.655226 0.455678 -1.028958 -0.055521 -0.017803 -0.054517 0.079822 -0.047384 0.020311 -0.048885 -0.193848 -0.158844 -0.085274 -0.062675 0.147949 7.831138 10.573534 0.996561 -0.395665 4.292127 1.192416 8.627753 -0.004120 56 C 4.791399 -0.007446 10.298130 0.522830 18.768438 0.20482232E+03 0.40495419E+04 6.400522 5.017749 0.253663 2.146468 0.999710 22.062361 61.074758 0.672056 0.460969 -1.022106 0.013163 0.039234 -0.041533 0.058630 -0.003239 0.042110 -0.026407 0.175768 -0.172193 -0.088604 -0.038084 0.126689 7.059815 4.116572 -0.253160 -1.085201 8.503829 1.760197 8.559045 -0.005913 57 C 7.769864 0.716013 7.923087 0.534947 20.984506 0.21790726E+03 0.43624544E+04 6.841564 5.126193 0.401526 2.191574 0.999826 22.136262 61.066888 0.676546 0.452220 -1.030077 -0.070340 0.028804 0.009585 0.076611 -0.007497 -0.014202 -0.106981 -0.102716 0.076202 -0.086082 -0.053223 0.139306 7.810034 8.347412 0.823794 1.017506 7.422679 3.886759 7.660011 -0.007538 58 C 3.648569 4.929684 9.931736 0.534086 20.324229 0.22083772E+03 0.44277283E+04 6.659366 5.140129 0.491588 2.220466 0.999771 22.083668 60.600698 0.680914 0.448648 -1.034028 0.051566 -0.031635 -0.043107 0.074284 0.054829 0.078219 0.058622 0.107355 -0.076667 -0.093624 -0.049924 0.143548 7.440846 5.598191 -0.668620 -2.012465 8.390449 -2.742302 8.333898 -0.009550 59 C 3.887399 2.623516 6.809423 0.542205 19.117302 0.20203074E+03 0.39948007E+04 6.577028 5.040601 0.130747 2.110925 0.999585 22.053729 61.765138 0.656825 0.471605 -1.012699 0.047604 0.021317 0.036629 0.063735 0.007036 -0.088186 -0.002336 0.157790 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0.054011 -0.098101 0.042362 0.055740 9.513234 5.515025 -0.990926 -1.208651 9.563651 5.107519 13.461025 0.035554 101 O 7.451588 1.554113 8.816335 -0.572495 46.207314 0.69131587E+03 0.17718665E+05 10.278083 8.201318 -0.033029 2.013409 0.997998 29.165646 79.477018 0.654982 0.364856 -1.133007 -0.002520 -0.045914 -0.050275 0.068132 -0.006104 -0.021400 -0.003983 -0.103173 0.159002 -0.081906 0.025217 0.056689 11.852022 9.950257 -0.763314 0.489356 12.558346 6.535202 13.047463 0.052786 102 O 6.989226 0.059797 7.208546 -0.516266 36.815795 0.51292108E+03 0.12165942E+05 8.760163 6.988758 0.482026 2.207420 0.998622 27.014623 70.153129 0.723153 0.357092 -1.142406 0.020457 0.039835 0.027685 0.052648 0.043662 0.045166 -0.033047 -0.078136 0.027256 -0.092796 0.033422 0.059374 10.016475 10.639992 3.553972 3.213736 9.890289 4.591757 9.519143 0.033443 103 O 4.100569 3.741321 10.062653 -0.583025 43.436101 0.71460607E+03 0.18468404E+05 9.828863 8.346586 -0.065567 1.998261 0.998280 29.447750 80.586254 0.648278 0.365580 -1.132418 -0.019502 0.057806 -0.026802 0.066635 0.005652 0.058325 -0.000455 -0.038198 -0.163734 -0.089506 0.039828 0.049679 10.781495 8.913789 -2.775317 -0.878122 14.645202 -2.944067 8.785493 0.053322 104 O 3.891347 5.711502 9.024151 -0.496302 32.430661 0.44097403E+03 0.10072409E+05 7.977692 6.422701 0.494547 2.212287 0.999405 26.409956 67.319544 0.764420 0.350795 -1.147408 0.006795 -0.034765 0.031478 0.047388 0.057204 0.045656 -0.037150 0.023863 0.048846 -0.096325 0.037246 0.059080 9.035880 5.730057 1.054135 -2.026599 9.330105 -5.131766 12.047479 0.032359 105 O 4.663102 1.928296 7.582761 -0.579933 42.856082 0.70370019E+03 0.18142223E+05 9.833735 8.309368 -0.117449 1.986987 0.997629 29.420156 80.782291 0.645690 0.367942 -1.129009 -0.032729 0.043669 -0.052043 0.075410 -0.025468 -0.014765 -0.045749 0.057129 0.044944 -0.072212 0.030362 0.041850 10.919142 8.796943 -2.022935 2.981531 13.550452 -0.662193 10.410030 0.063120 106 O 3.802526 3.829736 6.760040 -0.488102 35.130649 0.46417732E+03 0.10743672E+05 8.486466 6.633033 0.533006 2.235012 0.999069 26.275388 67.512978 0.744502 0.355444 -1.143161 0.013672 -0.059175 0.006703 0.061103 -0.005768 -0.081617 -0.001718 -0.037690 -0.061647 -0.096610 0.029089 0.067520 9.801061 5.771287 -0.116555 0.304327 18.077442 -1.188406 5.554453 0.034360 107 O 6.447418 4.308001 8.119028 -0.563156 41.619855 0.66077825E+03 0.16749652E+05 9.577848 8.011090 -0.101382 1.994309 0.998442 28.941438 78.490476 0.663433 0.364216 -1.133242 0.070575 0.006563 -0.001020 0.070887 0.011447 -0.010233 0.063324 0.035223 0.006917 -0.075000 0.019030 0.055970 10.588746 14.355426 1.009181 0.575699 9.741249 -2.939746 7.669562 0.059139 108 O 8.646231 4.187830 8.570431 -0.494758 32.615717 0.45269664E+03 0.10396889E+05 8.004023 6.499775 0.655622 2.270814 0.999500 26.291804 66.963402 0.762060 0.349962 -1.149341 -0.046601 0.003798 -0.023003 0.052108 -0.053117 0.039960 0.044765 -0.013208 0.058741 -0.094529 0.040094 0.054435 8.998901 10.644432 -2.672536 3.847482 7.397406 -3.191325 8.954866 0.042083 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 35.998904 The total net atomic charge of the unit cell is 0.000003 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= 28032 The rms potential error without charges in kcal/mol is= 2.66057 The rms potential error with partial charges in kcal/mol is= 0.78371 The RRMSE value at monopole order= 0.29456 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76667 The RRMSE value at monopole order with cloud penetration is= 0.28816 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76989 The RRMSE value at dipole order= 0.28937 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.74956 The RRMSE value at dipole order with cloud penetration= 0.28173 ****************************************************** 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.