108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.776300 0.000000 0.000000 }, { 0.000000 11.148700 0.000000 }, { 0.000000 -0.348019 14.360083 }] Ni 9.029488 2.597970 5.240138 0.928723 Ni 6.035008 2.579291 4.419172 0.898976 Ni 4.141338 2.802371 1.939904 0.918474 Ni 1.146858 2.821049 2.760870 0.898807 Ni 0.746812 8.202711 9.119945 0.928726 Ni 3.741292 8.221390 9.940911 0.898976 Ni 5.634962 7.998310 12.420179 0.918477 Ni 8.629442 7.979632 11.599213 0.898807 Ni 0.000000 5.400340 7.180041 0.925984 Ni 4.888150 0.000000 0.000000 0.920805 Ni 0.000000 -0.174009 7.180041 0.897140 Ni 4.888150 5.574350 0.000000 0.935540 H 6.912822 -0.058765 6.979000 0.041423 H 6.081836 4.792788 6.487885 0.038114 H 1.897580 0.098629 3.888710 0.035510 H 7.473004 1.577241 1.852451 0.039679 H 1.532924 3.181393 8.206787 0.036296 H 0.520099 5.742158 3.426316 0.042547 H 2.024672 5.459106 0.201041 0.041842 H 1.193686 0.607553 0.692156 0.039071 H 6.785730 5.301712 3.291331 0.035136 H 2.584854 3.823099 5.327591 0.039818 H 6.421074 1.870929 13.333337 0.035691 H 5.408249 10.806882 3.753726 0.043298 H 2.863478 10.859446 7.381083 0.041425 H 3.694464 6.007893 7.872198 0.038115 H 7.878720 10.702052 10.471373 0.035511 H 2.303296 9.223440 12.507632 0.039680 H 8.243376 7.619288 6.153296 0.036297 H 9.256201 5.058523 10.933767 0.042549 H 7.751628 5.341575 14.159042 0.041843 H 8.582614 10.193128 13.667927 0.039072 H 2.990570 5.498969 11.068752 0.035137 H 7.191446 6.977582 9.032492 0.039819 H 3.355226 8.929752 1.026746 0.035691 H 4.368051 -0.006201 10.606357 0.043299 C 7.087817 0.644354 6.395981 0.524960 C 6.989077 4.605209 6.407469 0.528728 C 1.300248 0.394487 4.538504 0.519943 C 8.158322 1.868206 2.409766 0.524846 C 0.998160 2.687469 7.628650 0.533496 C 0.248318 5.267400 4.178066 0.520930 C 2.199667 4.755986 0.784061 0.525466 C 2.100927 0.795132 0.772572 0.527168 C 6.188398 5.005853 2.641537 0.521379 C 3.270172 3.532135 4.770276 0.524016 C 5.886310 2.364852 13.911474 0.535097 C 5.136468 0.132940 3.001975 0.519759 C 2.688483 10.156327 7.964102 0.524963 C 2.787223 6.195472 7.952614 0.528730 C 8.476052 10.406194 9.821579 0.519944 C 1.617978 8.932475 11.950317 0.524849 C 8.778140 8.113212 6.731433 0.533497 C 9.527982 5.533281 10.182017 0.520930 C 7.576632 6.044695 13.576022 0.525467 C 7.675373 10.005549 13.587511 0.527169 C 3.587902 5.794828 11.718546 0.521379 C 6.506128 7.268546 9.589807 0.524018 C 3.889990 8.435829 0.448609 0.535097 C 4.639832 10.667741 11.358108 0.519758 O 8.305944 0.994946 6.282393 -0.528760 O 6.114196 1.134345 5.816121 -0.482572 O 7.872268 2.030633 3.638414 -0.539380 O 7.314725 3.726749 5.554049 -0.540398 O 0.840175 1.562933 4.388729 -0.541607 O 0.107148 4.019237 4.042794 -0.535961 O 0.245092 3.348549 6.834394 -0.548356 O 9.264608 2.060869 1.884761 -0.483323 O 0.061591 5.916975 5.201796 -0.486462 O 7.753681 5.237575 7.142992 -0.489084 O 1.048019 10.756144 5.442471 -0.466594 O 1.084680 1.462167 7.704759 -0.484599 O 3.417794 4.405394 0.897649 -0.532068 O 1.226046 4.265995 1.363921 -0.482078 O 2.984118 3.369708 3.541627 -0.537082 O 2.426575 1.673592 1.625992 -0.536536 O 5.728325 3.837407 2.791313 -0.538946 O 4.995298 1.381103 3.137247 -0.533480 O 5.133242 2.051791 0.345647 -0.545967 O 4.376458 3.339471 5.295281 -0.482971 O 4.949741 10.632066 1.978245 -0.485226 O 2.865531 0.162765 0.037049 -0.487417 O 5.936169 5.792896 1.737570 -0.476352 O 5.972830 3.590155 13.835366 -0.493728 O 1.470356 9.805735 8.077690 -0.528760 O 3.662104 9.666336 8.543962 -0.482571 O 1.904032 8.770048 10.721669 -0.539379 O 2.461575 7.073932 8.806034 -0.540398 O 8.936125 9.237748 9.971354 -0.541607 O 9.669152 6.781444 10.317289 -0.535961 O 9.531208 7.452132 7.525689 -0.548357 O 0.511692 8.739812 12.475322 -0.483320 O 9.714709 4.883706 9.158287 -0.486461 O 2.022619 5.563106 7.217091 -0.489081 O 8.728281 0.044537 8.917612 -0.466593 O 8.691620 9.338514 6.655324 -0.484598 O 6.358506 6.395287 13.462434 -0.532069 O 8.550254 6.534686 12.996162 -0.482078 O 6.792182 7.430973 10.818456 -0.537082 O 7.349725 9.127089 12.734091 -0.536537 O 4.047975 6.963274 11.568770 -0.538947 O 4.781002 9.419578 11.222836 -0.533481 O 4.643058 8.748890 14.014436 -0.545968 O 5.399842 7.461210 9.064802 -0.482970 O 4.826559 0.168615 12.381838 -0.485225 O 6.910769 10.985935 -0.037049 -0.487414 O 3.840131 5.007785 12.622513 -0.476351 O 3.803470 7.210526 0.524717 -0.493728 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 Ni 9.029488 2.597970 5.240138 0.928723 71.314765 0.14375034E+04 0.42566792E+05 14.166892 12.495613 0.618698 2.105935 0.993629 43.044258 111.132783 0.507816 0.407322 -1.145656 -0.003963 0.001770 -0.011823 0.012595 -0.001754 -0.009731 0.003135 0.023990 0.006622 -0.013717 -0.003819 0.017536 15.629232 16.925321 0.596940 0.361179 14.307974 -0.228657 15.654401 1.798034 2 Ni 6.035008 2.579291 4.419172 0.898976 85.965212 0.16319938E+04 0.49610749E+05 15.661464 13.059763 0.671893 2.120347 0.993438 43.228592 111.074516 0.514121 0.391907 -1.163121 -0.000640 -0.005590 -0.002211 0.006045 0.012811 0.003159 0.003373 0.046532 0.063455 -0.037242 0.013917 0.023325 18.254378 21.912503 -0.418034 4.893213 14.258579 -0.099772 18.592053 1.776628 3 Ni 4.141338 2.802371 1.939904 0.918474 71.437098 0.14412124E+04 0.42727781E+05 14.210213 12.533100 0.535401 2.078278 0.993600 43.247155 111.925840 0.505479 0.408715 -1.144044 -0.004389 -0.001418 0.011831 0.012698 0.000281 0.008334 0.002328 0.025489 0.004184 -0.013844 -0.002830 0.016674 15.676834 16.978761 -0.602297 -0.361235 14.349178 -0.228655 15.702563 -1.826704 4 Ni 1.146858 2.821049 2.760870 0.898807 85.973226 0.16323572E+04 0.49624229E+05 15.661871 13.060819 0.672525 2.120499 0.993443 43.230877 111.080710 0.514127 0.391883 -1.163146 -0.000991 0.005677 0.002521 0.006290 -0.013719 -0.003289 0.001792 0.045716 0.059042 -0.036512 0.014335 0.022177 18.254164 21.912389 0.419309 -4.892808 14.257984 -0.100229 18.592120 1.777622 5 Ni 0.746812 8.202711 9.119945 0.928726 71.314755 0.14375029E+04 0.42566766E+05 14.166881 12.495603 0.618703 2.105937 0.993629 43.044228 111.132630 0.507817 0.407321 -1.145656 0.003963 -0.001770 0.011824 0.012595 -0.001754 -0.009731 0.003135 0.023991 0.006621 -0.013717 -0.003819 0.017537 15.629219 16.925309 0.596941 0.361179 14.307960 -0.228657 15.654388 1.798030 6 Ni 3.741292 8.221390 9.940911 0.898976 85.965215 0.16319937E+04 0.49610747E+05 15.661468 13.059765 0.671893 2.120346 0.993438 43.228615 111.074600 0.514121 0.391907 -1.163120 0.000640 0.005590 0.002211 0.006045 0.012811 0.003159 0.003373 0.046532 0.063454 -0.037242 0.013917 0.023325 18.254384 21.912510 -0.418032 4.893216 14.258584 -0.099771 18.592059 1.776626 7 Ni 5.634962 7.998310 12.420179 0.918477 71.437041 0.14412107E+04 0.42727711E+05 14.210198 12.533087 0.535406 2.078281 0.993600 43.247088 111.925584 0.505480 0.408714 -1.144045 0.004389 0.001418 -0.011830 0.012698 0.000281 0.008334 0.002328 0.025489 0.004184 -0.013844 -0.002830 0.016674 15.676818 16.978745 -0.602297 -0.361234 14.349164 -0.228655 15.702545 -1.826726 8 Ni 8.629442 7.979632 11.599213 0.898807 85.973210 0.16323568E+04 0.49624220E+05 15.661875 13.060821 0.672523 2.120499 0.993443 43.230894 111.080783 0.514127 0.391884 -1.163146 0.000990 -0.005678 -0.002521 0.006290 -0.013719 -0.003289 0.001792 0.045716 0.059042 -0.036512 0.014335 0.022177 18.254168 21.912394 0.419306 -4.892812 14.257986 -0.100227 18.592125 1.777622 9 Ni 0.000000 5.400340 7.180041 0.925984 80.853518 0.15987646E+04 0.48294227E+05 14.982816 12.884521 0.697321 2.137092 0.992432 42.543486 108.549326 0.520729 0.389389 -1.166374 -0.000000 -0.000000 -0.000000 0.000000 -0.013868 -0.025541 -0.030526 -0.027910 -0.060437 -0.052945 0.013308 0.039636 16.939548 15.029326 0.401902 0.833887 19.752663 3.897364 16.036654 1.800666 10 Ni 4.888150 0.000000 0.000000 0.920805 80.972976 0.16019937E+04 0.48427071E+05 15.008929 12.906641 0.689293 2.133634 0.992462 42.639412 108.913689 0.519615 0.389939 -1.165700 -0.000000 -0.000000 0.000000 0.000000 0.014768 0.025868 -0.032134 -0.024828 -0.058703 -0.054205 0.014553 0.039652 16.969556 15.050284 -0.401515 -0.835120 19.792864 3.908687 16.065518 1.769851 11 Ni 0.000000 -0.174009 7.180041 0.897140 88.734560 0.17274620E+04 0.53133740E+05 15.822403 13.323119 0.659391 2.119423 0.993230 43.001506 110.253169 0.516785 0.385332 -1.170927 -0.000000 0.000000 -0.000000 0.000000 -0.009424 0.012934 0.042607 0.031957 -0.035554 -0.056759 0.024385 0.032374 18.196323 15.758160 -0.566760 0.765626 21.457726 -5.325437 17.373083 0.026514 12 Ni 4.888150 5.574350 0.000000 0.935540 87.645647 0.17000878E+04 0.51984615E+05 15.567048 13.117610 0.724661 2.147432 0.992817 42.274140 107.401666 0.527756 0.379550 -1.177593 0.000000 0.000000 -0.000000 0.000000 0.015021 -0.015849 0.040628 0.036117 -0.040487 -0.058752 0.028205 0.030546 17.890361 15.513154 0.532245 -0.733923 21.066458 -5.185381 17.091472 1.780245 13 H 6.912822 -0.058765 6.979000 0.041423 1.300173 0.92851770E+01 0.93733059E+02 1.890519 1.720737 -1.039364 2.366649 0.997405 3.701017 10.190536 0.507380 1.195832 -0.727823 -0.018060 -0.046755 0.038106 0.062962 0.008123 -0.004662 -0.009821 -0.002632 -0.003511 -0.010148 -0.005398 0.015547 1.976012 1.629407 0.063229 -0.063101 2.242769 -0.736679 2.055860 0.004738 14 H 6.081836 4.792788 6.487885 0.038114 1.241087 0.88542593E+01 0.87913125E+02 1.802648 1.657996 -0.891233 2.429659 0.998953 3.569083 9.597610 0.529857 1.164249 -0.736162 -0.058171 0.013564 0.010191 0.060595 -0.008499 -0.004368 0.000441 0.003713 -0.004796 -0.008790 -0.001844 0.010634 1.860052 2.626012 -0.167512 -0.061867 1.473146 0.150423 1.480997 0.004372 15 H 1.897580 0.098629 3.888710 0.035510 1.226847 0.88073696E+01 0.87367346E+02 1.797499 1.661024 -0.726650 2.506906 0.999724 3.531327 9.504436 0.525613 1.174726 -0.734214 0.040445 -0.024395 -0.038537 0.060959 -0.004651 -0.005545 0.005776 0.000679 -0.008080 -0.007480 -0.003284 0.010764 1.854732 1.928383 -0.202985 -0.631378 1.518524 0.156348 2.117289 -0.000241 16 H 7.473004 1.577241 1.852451 0.039679 1.157308 0.80015021E+01 0.79245988E+02 1.867601 1.682562 -1.216229 2.284715 0.994759 3.956644 11.447795 0.466121 1.326789 -0.696442 -0.044463 -0.017577 -0.037471 0.060745 0.004141 0.004849 -0.004534 0.006818 0.002855 -0.009596 0.002688 0.006908 1.980398 2.345851 0.332503 0.638559 1.564588 0.315414 2.030756 0.004153 17 H 1.532924 3.181393 8.206787 0.036296 1.355126 0.99516612E+01 0.10154907E+03 1.902306 1.752679 -0.988190 2.386100 0.998102 3.628485 9.831852 0.518544 1.157551 -0.738596 0.038739 0.026861 0.044842 0.065062 0.002369 0.015451 0.001253 0.011164 0.010930 -0.011893 -0.007505 0.019398 1.964601 1.808634 0.358394 0.367050 2.175124 0.469578 1.910045 0.003838 18 H 0.520099 5.742158 3.426316 0.042547 1.230972 0.89198958E+01 0.87984991E+02 1.743724 1.629726 -0.781625 2.486271 0.999650 3.387537 8.833375 0.556105 1.116608 -0.750178 0.018491 0.037136 -0.046183 0.062080 0.005469 -0.002004 -0.008187 -0.011251 -0.008449 -0.007896 -0.005633 0.013529 1.775667 1.465179 0.113737 -0.300229 1.657037 -0.374978 2.204784 0.004411 19 H 2.024672 5.459106 0.201041 0.041842 1.297756 0.92639454E+01 0.93464320E+02 1.888235 1.718797 -1.037730 2.367651 0.997420 3.696912 10.175951 0.507659 1.195871 -0.727824 -0.018242 0.046869 -0.038284 0.063207 -0.008176 0.004758 -0.009843 -0.003008 -0.003087 -0.010067 -0.005617 0.015684 1.973559 1.627488 -0.063117 0.063016 2.239905 -0.735381 2.053284 0.000461 20 H 1.193686 0.607553 0.692156 0.039071 1.239144 0.88383591E+01 0.87720806E+02 1.801247 1.656875 -0.892980 2.429304 0.998947 3.565713 9.588442 0.529829 1.164768 -0.736038 -0.058219 -0.013656 -0.010287 0.060677 0.008621 0.004424 0.000396 0.003796 -0.005051 -0.008919 -0.001875 0.010794 1.858528 2.623402 0.167289 0.061786 1.472163 0.150238 1.480018 0.000012 21 H 6.785730 5.301712 3.291331 0.035136 1.225048 0.87902927E+01 0.87150212E+02 1.795405 1.659163 -0.722750 2.508724 0.999736 3.528494 9.492277 0.526059 1.174374 -0.734315 0.040495 0.024793 0.038390 0.061060 0.004693 0.005518 0.005726 0.000535 -0.008307 -0.007460 -0.003294 0.010754 1.852561 1.926069 0.202593 0.630414 1.516802 0.156068 2.114812 -0.000092 22 H 2.584854 3.823099 5.327591 0.039818 1.157351 0.80022441E+01 0.79257433E+02 1.867823 1.682765 -1.216863 2.284424 0.994749 3.957261 11.450942 0.466028 1.326985 -0.696396 -0.044387 0.017607 0.037531 0.060735 -0.004141 -0.004894 -0.004494 0.006812 0.002935 -0.009588 0.002634 0.006954 1.980642 2.346174 -0.332552 -0.638619 1.564762 0.315464 2.030990 0.000215 23 H 6.421074 1.870929 13.333337 0.035691 1.354663 0.99463632E+01 0.10148023E+03 1.901850 1.752209 -0.983682 2.388045 0.998128 3.628228 9.830039 0.518621 1.157547 -0.738605 0.038826 -0.026536 -0.045014 0.065099 -0.002242 -0.015496 0.001210 0.011086 0.010806 -0.011943 -0.007448 0.019391 1.964166 1.808225 -0.358375 -0.367003 2.174689 0.469506 1.909585 -0.000235 24 H 5.408249 10.806882 3.753726 0.043298 1.229871 0.89109748E+01 0.87882056E+02 1.743348 1.629433 -0.782641 2.486188 0.999648 3.385450 8.829495 0.555843 1.117324 -0.749998 0.018547 -0.037203 0.046232 0.062173 -0.005523 0.002053 -0.008327 -0.011186 -0.008466 -0.008009 -0.005650 0.013659 1.775262 1.464925 -0.113676 0.300096 1.656707 -0.374801 2.204155 -0.000303 25 H 2.863478 10.859446 7.381083 0.041425 1.300170 0.92851507E+01 0.93732728E+02 1.890516 1.720735 -1.039362 2.366650 0.997405 3.701012 10.190519 0.507380 1.195832 -0.727823 0.018060 0.046755 -0.038106 0.062962 0.008123 -0.004662 -0.009821 -0.002632 -0.003511 -0.010149 -0.005398 0.015547 1.976009 1.629404 0.063229 -0.063101 2.242765 -0.736677 2.055857 0.004738 26 H 3.694464 6.007893 7.872198 0.038115 1.241085 0.88542431E+01 0.87912915E+02 1.802645 1.657993 -0.891231 2.429660 0.998953 3.569080 9.597596 0.529858 1.164248 -0.736162 0.058171 -0.013565 -0.010191 0.060595 -0.008499 -0.004368 0.000441 0.003713 -0.004796 -0.008790 -0.001844 0.010634 1.860049 2.626007 -0.167512 -0.061867 1.473144 0.150423 1.480995 0.004371 27 H 7.878720 10.702052 10.471373 0.035511 1.226846 0.88073600E+01 0.87367216E+02 1.797497 1.661022 -0.726649 2.506907 0.999724 3.531325 9.504425 0.525614 1.174725 -0.734214 -0.040445 0.024395 0.038537 0.060959 -0.004651 -0.005545 0.005776 0.000679 -0.008080 -0.007480 -0.003284 0.010764 1.854730 1.928381 -0.202985 -0.631377 1.518522 0.156348 2.117286 -0.000241 28 H 2.303296 9.223440 12.507632 0.039680 1.157306 0.80014884E+01 0.79245824E+02 1.867600 1.682561 -1.216229 2.284715 0.994759 3.956641 11.447787 0.466121 1.326789 -0.696442 0.044463 0.017577 0.037471 0.060745 0.004141 0.004849 -0.004534 0.006818 0.002855 -0.009596 0.002688 0.006908 1.980397 2.345849 0.332502 0.638558 1.564587 0.315414 2.030755 0.004153 29 H 8.243376 7.619288 6.153296 0.036297 1.355123 0.99516307E+01 0.10154868E+03 1.902303 1.752676 -0.988187 2.386102 0.998102 3.628480 9.831835 0.518544 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0.87720628E+02 1.801245 1.656874 -0.892977 2.429305 0.998947 3.565710 9.588430 0.529830 1.164767 -0.736038 0.058219 0.013656 0.010287 0.060677 0.008621 0.004425 0.000396 0.003796 -0.005051 -0.008919 -0.001875 0.010794 1.858526 2.623398 0.167288 0.061786 1.472162 0.150238 1.480017 0.000012 33 H 2.990570 5.498969 11.068752 0.035137 1.225049 0.87903026E+01 0.87150330E+02 1.795405 1.659164 -0.722749 2.508724 0.999736 3.528496 9.492282 0.526060 1.174373 -0.734315 -0.040494 -0.024793 -0.038390 0.061060 0.004693 0.005518 0.005726 0.000535 -0.008307 -0.007460 -0.003294 0.010754 1.852561 1.926069 0.202593 0.630414 1.516803 0.156068 2.114812 -0.000093 34 H 7.191446 6.977582 9.032492 0.039819 1.157352 0.80022553E+01 0.79257564E+02 1.867823 1.682765 -1.216863 2.284423 0.994749 3.957263 11.450946 0.466028 1.326984 -0.696397 0.044387 -0.017608 -0.037531 0.060735 -0.004141 -0.004894 -0.004494 0.006813 0.002935 -0.009588 0.002634 0.006954 1.980642 2.346174 -0.332552 -0.638619 1.564762 0.315465 2.030990 0.000214 35 H 3.355226 8.929752 1.026746 0.035691 1.354662 0.99463565E+01 0.10148015E+03 1.901850 1.752209 -0.983681 2.388046 0.998128 3.628227 9.830037 0.518621 1.157548 -0.738605 -0.038826 0.026536 0.045014 0.065099 -0.002242 -0.015496 0.001210 0.011086 0.010806 -0.011943 -0.007448 0.019391 1.964166 1.808224 -0.358375 -0.367003 2.174688 0.469506 1.909585 -0.000234 36 H 4.368051 -0.006201 10.606357 0.043299 1.229871 0.89109768E+01 0.87882078E+02 1.743348 1.629433 -0.782641 2.486188 0.999648 3.385451 8.829497 0.555843 1.117323 -0.749998 -0.018547 0.037203 -0.046232 0.062172 -0.005523 0.002053 -0.008327 -0.011186 -0.008466 -0.008009 -0.005650 0.013659 1.775262 1.464925 -0.113676 0.300096 1.656707 -0.374801 2.204155 -0.000303 37 C 7.087817 0.644354 6.395981 0.524960 19.988110 0.21282786E+03 0.42488036E+04 6.705567 5.123623 0.176782 2.119196 0.999664 22.214927 61.817609 0.663301 0.462548 -1.021123 0.023811 0.051473 -0.035257 0.066779 -0.000198 -0.037099 0.098517 -0.094772 0.147192 -0.094395 -0.044726 0.139121 7.530998 9.513032 -0.780801 1.707773 6.660570 -2.865804 6.419392 0.000724 38 C 6.989077 4.605209 6.407469 0.528728 19.859513 0.20310877E+03 0.40000479E+04 6.619359 4.966925 0.423726 2.207113 0.999808 21.771381 59.800115 0.682797 0.455489 -1.027010 0.060862 -0.033776 -0.002731 0.069660 -0.003473 -0.025544 -0.108299 -0.084414 0.078243 -0.092455 -0.044734 0.137188 7.549364 7.994402 0.734106 1.178694 7.283268 3.772110 7.370421 0.001072 39 C 1.300248 0.394487 4.538504 0.519943 18.935366 0.20230876E+03 0.39760486E+04 6.378742 4.939804 0.539296 2.244850 0.999811 21.710149 59.359537 0.689022 0.452310 -1.029926 -0.042119 0.031323 0.036143 0.063730 0.051689 0.074013 0.063266 0.116530 -0.067874 -0.099711 -0.042200 0.141911 7.105897 5.281427 -0.731371 -1.827076 8.167736 -2.564064 7.868527 -0.000981 40 C 8.158322 1.868206 2.409766 0.524846 19.576883 0.21522790E+03 0.43125356E+04 6.655190 5.169707 0.220938 2.140842 0.999437 22.149822 61.925798 0.656459 0.465655 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0.42449516E+04 6.702934 5.122304 0.177697 2.119720 0.999666 22.204389 61.783929 0.663276 0.462648 -1.021062 0.023946 -0.052189 0.035530 0.067524 -0.000527 0.037564 0.098385 -0.096021 0.148324 -0.095494 -0.043850 0.139344 7.527713 9.507326 0.780091 -1.706550 6.658417 -2.864557 6.417397 -0.000790 44 C 2.100927 0.795132 0.772572 0.527168 19.874820 0.20330622E+03 0.40046915E+04 6.622134 4.968961 0.423910 2.207102 0.999806 21.776758 59.809902 0.682772 0.455420 -1.027104 0.061073 0.033926 0.002462 0.069907 0.003722 0.025677 -0.108182 -0.084027 0.076912 -0.092667 -0.044188 0.136855 7.552733 7.995931 -0.734587 -1.179363 7.287488 3.775229 7.374782 -0.001120 45 C 6.188398 5.005853 2.641537 0.521379 18.913785 0.20201166E+03 0.39688630E+04 6.374689 4.936775 0.539173 2.244975 0.999805 21.695694 59.315412 0.689088 0.452420 -1.029834 -0.042144 -0.030270 -0.036243 0.063293 -0.051438 -0.074551 0.063355 0.115884 -0.070169 -0.099848 -0.042314 0.142163 7.101301 5.278265 0.731628 1.824901 8.163266 -2.561934 7.862373 -0.000588 46 C 3.270172 3.532135 4.770276 0.524016 19.585898 0.21534473E+03 0.43153968E+04 6.657016 5.170956 0.220634 2.140652 0.999443 22.154296 61.938985 0.656419 0.465628 -1.018558 0.041732 -0.017322 -0.050443 0.067721 0.042045 -0.028931 -0.040108 -0.187687 -0.163208 -0.090445 -0.050195 0.140640 7.419820 9.827922 -1.016945 0.419204 4.074853 1.036128 8.356686 -0.000247 47 C 5.886310 2.364852 13.911474 0.535097 19.794860 0.21123382E+03 0.42185701E+04 6.709112 5.136810 0.151111 2.112167 0.999605 22.297195 62.517289 0.654711 0.468441 -1.015602 -0.050622 0.023683 0.033843 0.065336 -0.007084 0.082122 0.000985 0.155692 0.101984 -0.095422 -0.035313 0.130735 7.569170 5.235054 0.352097 -1.588248 11.713262 -0.360846 5.759194 0.000262 48 C 5.136468 0.132940 3.001975 0.519759 18.911475 0.20444919E+03 0.40354198E+04 6.413111 5.000466 0.314795 2.169908 0.999738 21.904276 60.346709 0.676606 0.458635 -1.024648 -0.017190 0.041598 -0.042240 0.061726 0.013333 -0.049700 -0.029083 0.169455 -0.173614 -0.090008 -0.039306 0.129314 7.097832 4.148911 0.099483 1.198431 8.603576 1.883293 8.541010 0.000500 49 C 2.688483 10.156327 7.964102 0.524963 19.988107 0.21282786E+03 0.42488035E+04 6.705566 5.123623 0.176782 2.119196 0.999664 22.214924 61.817599 0.663301 0.462548 -1.021123 -0.023811 -0.051473 0.035257 0.066779 -0.000198 -0.037098 0.098516 -0.094772 0.147192 -0.094395 -0.044726 0.139121 7.530997 9.513031 -0.780801 1.707773 6.660569 -2.865803 6.419391 0.000724 50 C 2.787223 6.195472 7.952614 0.528730 19.859518 0.20310884E+03 0.40000493E+04 6.619359 4.966925 0.423728 2.207114 0.999808 21.771382 59.800111 0.682797 0.455489 -1.027010 -0.060862 0.033776 0.002731 0.069659 -0.003473 -0.025544 -0.108299 -0.084414 0.078244 -0.092455 -0.044734 0.137188 7.549364 7.994400 0.734107 1.178695 7.283269 3.772111 7.370423 0.001071 51 C 8.476052 10.406194 9.821579 0.519944 18.935373 0.20230886E+03 0.39760510E+04 6.378743 4.939805 0.539298 2.244850 0.999811 21.710154 59.359547 0.689022 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0.40320049E+04 6.410817 4.998824 0.314373 2.169809 0.999735 21.899994 60.335185 0.676681 0.458653 -1.024613 0.017296 0.041605 -0.041966 0.061573 -0.013418 0.049940 -0.028770 0.169508 -0.173915 -0.089805 -0.039696 0.129501 7.095099 4.147683 -0.099262 -1.197969 8.599203 1.881733 8.538412 0.002644 55 C 7.576632 6.044695 13.576022 0.525467 19.974012 0.21267243E+03 0.42449485E+04 6.702931 5.122303 0.177698 2.119721 0.999666 22.204379 61.783892 0.663276 0.462648 -1.021062 -0.023946 0.052190 -0.035530 0.067524 -0.000527 0.037564 0.098385 -0.096021 0.148324 -0.095494 -0.043850 0.139344 7.527709 9.507326 0.780086 -1.706545 6.658412 -2.864552 6.417390 -0.000790 56 C 7.675373 10.005549 13.587511 0.527169 19.874832 0.20330639E+03 0.40046955E+04 6.622136 4.968962 0.423912 2.207103 0.999806 21.776766 59.809922 0.682772 0.455420 -1.027105 -0.061073 -0.033927 -0.002461 0.069907 0.003722 0.025677 -0.108182 -0.084027 0.076912 -0.092667 -0.044188 0.136855 7.552735 7.995931 -0.734588 -1.179364 7.287490 3.775231 7.374784 -0.001120 57 C 3.587902 5.794828 11.718546 0.521379 18.913806 0.20201191E+03 0.39688692E+04 6.374694 4.936778 0.539173 2.244974 0.999805 21.695713 59.315480 0.689088 0.452420 -1.029834 0.042145 0.030271 0.036243 0.063293 -0.051438 -0.074551 0.063355 0.115884 -0.070168 -0.099849 -0.042314 0.142163 7.101306 5.278268 0.731628 1.824902 8.163272 -2.561937 7.862379 -0.000589 58 C 6.506128 7.268546 9.589807 0.524018 19.585902 0.21534478E+03 0.43153980E+04 6.657016 5.170957 0.220634 2.140652 0.999443 22.154300 61.938997 0.656419 0.465628 -1.018558 -0.041732 0.017322 0.050443 0.067721 0.042045 -0.028931 -0.040108 -0.187686 -0.163209 -0.090445 -0.050194 0.140640 7.419821 9.827923 -1.016945 0.419203 4.074853 1.036128 8.356686 -0.000247 59 C 3.889990 8.435829 0.448609 0.535097 19.794857 0.21123379E+03 0.42185691E+04 6.709111 5.136809 0.151112 2.112168 0.999605 22.297192 62.517276 0.654711 0.468441 -1.015602 0.050622 -0.023683 -0.033843 0.065336 -0.007084 0.082122 0.000985 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-0.068154 0.020288 0.047866 11.517064 9.779394 0.762217 -0.595886 12.435531 6.327933 12.336267 0.001561 101 O 4.047975 6.963274 11.568770 -0.538947 41.435502 0.66401534E+03 0.16847781E+05 9.535377 8.052992 -0.042997 2.018887 0.998409 28.536646 77.362063 0.659134 0.366242 -1.131974 -0.016787 -0.061956 0.026343 0.069385 0.000848 -0.046259 -0.000506 -0.041626 -0.151875 -0.076910 0.030721 0.046189 10.480415 8.638515 2.674670 0.885908 14.286495 -2.985875 8.516234 -0.001531 102 O 4.781002 9.419578 11.222836 -0.533481 42.053207 0.65394510E+03 0.16572401E+05 9.707948 8.037173 -0.149467 1.986721 0.998027 28.642973 78.271328 0.652477 0.370422 -1.125811 0.001347 0.062832 0.017593 0.065263 0.003461 -0.029474 0.013949 -0.029770 -0.161025 -0.066843 0.023098 0.043745 10.799033 8.035115 -0.065789 1.646986 15.702738 2.240580 8.659248 -0.000251 103 O 4.643058 8.748890 14.014436 -0.545968 41.648969 0.66844058E+03 0.17023661E+05 9.660547 8.111155 -0.090657 2.001276 0.998151 28.905677 79.045149 0.651602 0.369091 -1.127432 -0.023538 -0.043701 0.045946 0.067638 0.021854 0.014561 -0.036403 0.043556 0.043199 -0.058994 0.023636 0.035358 10.741911 8.481744 1.883426 -3.060879 13.175579 -0.659444 10.568411 -0.000013 104 O 5.399842 7.461210 9.064802 -0.482970 32.890851 0.46088885E+03 0.10642339E+05 8.104261 6.592549 0.569871 2.245982 0.999115 26.283599 67.324445 0.750107 0.353624 -1.145305 0.040256 0.011446 0.043414 0.060303 0.002617 0.041902 -0.034429 0.003516 -0.220100 -0.095930 0.038683 0.057247 9.107558 15.280503 -1.501887 2.054591 5.256736 0.174853 6.785436 0.043953 105 O 4.826559 0.168615 12.381838 -0.485225 33.945127 0.46301590E+03 0.10702672E+05 8.266340 6.612779 0.507787 2.224353 0.998999 26.294632 67.365483 0.748180 0.354163 -1.144986 -0.009989 -0.042823 -0.031025 0.053816 0.024586 -0.014463 0.053810 0.089986 0.058475 -0.089500 0.041468 0.048032 9.388677 5.411737 1.028925 1.380199 9.372885 5.035444 13.381408 0.038707 106 O 6.910769 10.985935 -0.037049 -0.487414 35.293295 0.48392430E+03 0.11304869E+05 8.498935 6.775210 0.536260 2.235704 0.998647 26.364745 67.799224 0.737087 0.355713 -1.144273 0.012926 -0.047605 -0.028743 0.057092 -0.049368 -0.041151 -0.026752 -0.052147 0.034810 -0.086233 0.036041 0.050192 9.715297 10.333044 -3.390247 -3.258327 9.478578 4.419980 9.334269 0.036670 107 O 3.840131 5.007785 12.622513 -0.476351 31.574791 0.42641134E+03 0.96489848E+04 7.825995 6.301485 0.578599 2.246939 0.999488 25.976163 65.695896 0.775113 0.349211 -1.149822 0.013180 0.044459 -0.032411 0.056576 -0.059751 -0.034771 -0.043012 0.029369 0.087250 -0.099801 0.046891 0.052910 8.871730 5.643663 -1.075766 2.064515 9.133811 -5.048275 11.837717 0.037341 108 O 3.803470 7.210526 0.524717 -0.493728 35.838618 0.47601136E+03 0.11082405E+05 8.604097 6.711745 0.538599 2.234074 0.999044 26.442675 68.047405 0.741318 0.354883 -1.144102 0.026433 0.051538 -0.013750 0.059531 0.008009 0.072717 -0.003578 -0.052274 -0.090982 -0.094477 0.040656 0.053821 9.975846 5.823795 0.043185 -0.341578 18.446195 -1.332410 5.657547 0.036374 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 14.000048 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= 26072 The rms potential error without charges in kcal/mol is= 2.93500 The rms potential error with partial charges in kcal/mol is= 0.82978 The RRMSE value at monopole order= 0.28272 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81706 The RRMSE value at monopole order with cloud penetration is= 0.27839 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69879 The RRMSE value at dipole order= 0.23809 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68280 The RRMSE value at dipole order with cloud penetration= 0.23264 ****************************************************** 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.