216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.385000 0.000000 0.000000 }, { -0.000027 15.352000 0.000000 }, { -6.192357 -7.675997 23.013587 }] Sc 4.645271 -0.960728 4.799253 1.881527 Sc 7.740891 -0.961495 2.873476 1.877587 Sc 4.644791 8.637651 10.544365 1.882483 Sc 1.547283 0.960729 4.799253 1.882659 Sc 10.836642 0.961496 2.873476 1.876554 Sc 1.547801 6.714352 10.544365 1.880580 Sc -1.547157 0.960731 18.214334 1.882299 Sc 1.548484 0.961498 20.140111 1.879398 Sc -1.547695 6.714352 12.469222 1.882575 Sc -4.645138 -0.960726 18.214334 1.881784 Sc 4.644242 -0.961493 20.140111 1.876499 Sc 7.740308 8.637651 12.469222 1.880325 H 6.068669 0.753784 3.636147 0.459247 H 9.864664 12.453543 5.882273 0.121508 H -0.563476 -2.031069 6.752186 0.123173 H 2.950130 11.512466 7.677333 0.137672 H -0.559771 9.708606 8.620890 0.124444 H -2.530221 10.591346 9.476995 0.122652 H 6.337427 11.527818 7.672730 0.138776 H 2.522813 12.424374 1.781252 0.116738 H 0.575884 13.299438 0.902133 0.117739 H 0.123872 -0.753783 3.636147 0.460035 H 8.712876 2.898458 5.882273 0.124023 H 6.756052 2.031070 6.752186 0.124220 H 3.242429 3.839536 7.677333 0.137970 H 6.752341 5.643396 8.620890 0.123160 H 8.722800 4.760656 9.476995 0.123045 H -0.144868 3.824184 7.672730 0.138091 H 3.669680 2.927627 1.781252 0.116955 H 5.616599 2.052563 0.902133 0.117811 H -0.123740 -0.753781 19.377440 0.458803 H 3.672244 2.898460 17.131314 0.122260 H 5.629070 2.031072 16.261401 0.123314 H -3.242313 3.839537 15.336254 0.137494 H 5.632769 5.643397 14.392697 0.123590 H 3.662312 4.760657 13.536592 0.122134 H 0.144984 3.824185 15.340857 0.138006 H -3.669561 2.927629 21.232335 0.114847 H -5.616477 2.052565 22.111454 0.115641 H 6.316458 0.753786 19.377440 0.459273 H 2.520449 -2.898455 17.131314 0.124157 H 0.563613 -2.031067 16.261401 0.125113 H -2.950014 -3.839533 15.336254 0.137843 H 0.559866 9.708607 14.392697 0.122300 H 2.530313 10.591347 13.536592 0.122205 H 6.047689 -3.824181 15.340857 0.138282 H -2.522700 -2.927624 21.232335 0.116664 H -0.575774 -2.052560 22.111454 0.115447 H 9.288776 0.000001 4.630334 0.465680 H 3.096353 0.000002 18.383253 0.465650 H 3.096267 0.000000 3.042396 0.458940 H -3.096138 0.000003 19.971191 0.458725 H 3.096306 7.676002 12.298461 0.461993 H 9.288797 7.676001 10.715126 0.461940 H 6.192553 6.877698 11.506794 0.460889 H 0.000050 8.474306 11.506794 0.460874 H 6.038906 11.514000 0.000000 0.135594 H 9.429919 11.514000 0.000000 0.137414 H 0.153567 3.838000 0.000000 0.135479 H 9.147554 3.838000 0.000000 0.137934 C 7.236564 12.783611 5.537069 0.648224 C 7.994533 12.089701 6.618708 -0.022531 C 9.390323 12.074349 6.609502 -0.147628 C 10.083890 11.503255 7.668127 0.078744 C -0.798810 11.503255 7.668127 0.072631 C -0.091631 12.579430 7.115801 -0.146622 C 1.309112 12.559472 7.092788 -0.021562 C 2.041087 -1.705606 6.416188 0.650047 C 2.000200 11.512466 7.672730 -0.102352 C 1.302930 10.459319 8.248070 -0.024040 C 2.038605 9.384679 8.943080 0.650676 C -0.091621 10.442431 8.238864 -0.150614 C 9.382906 10.950583 8.735958 -0.151796 C 7.984639 10.924484 8.722149 -0.020299 C 7.287357 11.517071 7.668127 -0.109061 C 7.230400 10.256672 9.803788 0.650340 C 5.133572 12.808174 2.140264 0.638838 C 4.410283 12.088165 1.054022 -0.019279 C 2.999632 12.058996 1.044817 -0.148846 C 0.097822 12.561006 0.538518 -0.148047 C 11.077125 12.570218 0.570737 -0.021292 C 10.338981 13.644858 1.270350 0.642511 C -1.044029 2.568390 5.537069 0.649303 C -1.801986 3.262301 6.618708 -0.022271 C 9.187224 3.277653 6.609502 -0.151103 C 8.493669 3.848747 7.668127 0.079217 C 6.991369 3.848747 7.668127 0.074915 C 6.284184 2.772572 7.115801 -0.149450 C 4.883441 2.792530 7.092788 -0.019432 C 4.151485 1.705608 6.416188 0.644375 C 4.192359 3.839536 7.672730 -0.103679 C 4.889636 4.892683 8.248070 -0.020346 C 4.153969 5.967324 8.943080 0.648079 C 6.284187 4.909571 8.238864 -0.151150 C 9.194665 4.401420 8.735958 -0.151955 C -1.792068 4.427518 8.722149 -0.021046 C -1.094798 3.834931 7.668127 -0.107771 C -1.037817 5.095330 9.803788 0.646748 C 1.058925 2.543827 2.140264 0.638951 C 1.782202 3.263835 1.054022 -0.018043 C 3.192853 3.293004 1.044817 -0.150688 C 6.094657 2.790994 0.538518 -0.148494 C 7.500354 2.781782 0.570737 -0.020776 C 8.238506 1.707143 1.270350 0.645841 C 1.044149 2.568392 17.476518 0.647778 C 1.802104 3.262302 16.394879 -0.022838 C 3.197894 3.277654 16.404085 -0.147433 C 3.891447 3.848748 15.345460 0.076468 C 5.393747 3.848748 15.345460 0.075024 C 6.100936 2.772573 15.897786 -0.148891 C 7.501679 2.792531 15.920799 -0.017604 C -4.151362 1.705609 16.597399 0.646453 C 8.192757 3.839537 15.340857 -0.103454 C 7.495476 4.892684 14.765517 -0.019850 C 8.231140 5.967324 14.070507 0.646331 C 6.100926 4.909572 14.774723 -0.152417 C 3.190449 4.401420 14.277629 -0.149245 C 1.792182 4.427519 14.291438 -0.020292 C 1.094914 3.834932 15.345460 -0.108968 C 1.037928 5.095331 13.209799 0.648064 C -1.058805 2.543829 20.873323 0.640044 C -1.782084 3.263838 21.959565 -0.018971 C -3.192735 3.293007 21.968770 -0.147920 C 6.290463 2.790997 22.475069 -0.142766 C 4.884765 2.781785 22.442850 -0.024564 C 4.146617 1.707145 21.743237 0.649836 C 5.148547 -2.568387 17.476518 0.650974 C 4.390580 -3.262298 16.394879 -0.020328 C 2.994791 -3.277650 16.404085 -0.152769 C 2.301226 -3.848744 15.345460 0.077612 C 0.798926 -3.848744 15.345460 0.076699 C 0.091743 -2.772569 15.897786 -0.150349 C -1.309000 -2.792527 15.920799 -0.021930 C -2.040952 -1.705605 16.597399 0.650241 C -2.000084 -3.839533 15.340857 -0.103266 C -1.302810 -4.892680 14.765517 -0.018838 C -2.038508 9.384679 14.070507 0.647666 C 0.091741 -4.909568 14.774723 -0.151748 C 3.002212 -4.401417 14.277629 -0.148362 C 4.400479 -4.427515 14.291438 -0.022528 C 5.097759 -3.834928 15.345460 -0.108772 C 5.154693 10.256673 13.209799 0.645725 C -5.133461 -2.543824 20.873323 0.642569 C -4.410169 -3.263832 21.959565 -0.021104 C -2.999518 -3.293001 21.968770 -0.149249 C -0.097710 -2.790991 22.475069 -0.142421 C 1.307987 -2.781779 22.442850 -0.024145 C 2.046127 -1.707140 21.743237 0.648370 C 5.088976 11.514000 0.000000 -0.100915 C 2.302351 11.514000 0.000000 0.078382 C 0.788904 11.514000 0.000000 0.082363 C 10.379848 11.514000 0.000000 -0.100743 C 1.103497 3.838000 0.000000 -0.100568 C 3.890122 3.838000 0.000000 0.079473 C 5.403569 3.838000 0.000000 0.082352 C 8.197625 3.838000 0.000000 -0.103564 O 7.837230 12.967835 4.433798 -0.647345 O 6.059990 13.147454 5.793440 -0.613919 O 6.052586 9.874408 9.554781 -0.622440 O 7.838510 10.064773 10.912122 -0.653158 O 1.454036 8.276264 9.118904 -0.646609 O 3.233759 9.631846 9.306695 -0.628916 O 3.234999 -1.958914 6.033242 -0.634177 O 1.460228 -0.595657 6.223334 -0.643792 O 6.329961 13.156664 1.879750 -0.625363 O 4.550244 12.972440 3.253201 -0.642355 O 10.926029 14.760948 1.445253 -0.647299 O 9.145070 13.397691 1.638567 -0.620204 O 6.193760 -0.039915 3.846951 -1.104334 O 10.740293 2.384166 4.433798 -0.647716 O 0.132548 2.204548 5.793440 -0.614835 O 0.139995 5.477595 9.554781 -0.619057 O -1.645914 5.287230 10.912122 -0.652361 O 4.738540 7.075738 9.118904 -0.645371 O 2.958819 5.720156 9.306695 -0.628457 O 2.957569 1.958916 6.033242 -0.631687 O 4.732342 0.595658 6.223334 -0.641371 O -0.137467 2.195336 1.879750 -0.624429 O 1.642265 2.379560 3.253201 -0.643501 O 7.651460 0.591052 1.445253 -0.649325 O 9.432422 1.954310 1.638567 -0.620263 O -0.001217 0.039916 3.846951 -1.105240 O 1.644828 2.384168 18.579789 -0.646865 O -0.132426 2.204549 17.220147 -0.614291 O -0.139884 5.477595 13.458806 -0.619832 O 1.646025 5.287230 12.101465 -0.653669 O 7.646565 7.075739 13.894683 -0.644626 O -2.958709 5.720157 13.706892 -0.628020 O -2.957446 1.958917 16.980345 -0.632995 O 7.652785 0.595660 16.790253 -0.642486 O 0.137589 2.195339 21.133837 -0.626843 O -1.642144 2.379563 19.760386 -0.642388 O 4.733667 0.591055 21.568334 -0.651353 O 2.952701 1.954312 21.375020 -0.622345 O 0.001346 0.039918 19.166636 -1.104370 O 4.547881 -2.384163 18.579789 -0.648146 O 6.325120 -2.204545 17.220147 -0.615647 O 6.332509 9.874408 13.458806 -0.618279 O 4.546584 10.064773 12.101465 -0.652132 O -1.453935 8.276265 13.894683 -0.645127 O -3.233663 9.631847 13.706892 -0.629205 O -3.234863 -1.958913 16.980345 -0.633068 O -1.460096 -0.595655 16.790253 -0.644560 O 6.055149 -2.195333 21.133837 -0.626425 O -4.550134 -2.379557 19.760386 -0.643905 O 1.459075 -0.591049 21.568334 -0.649611 O 3.240040 -1.954307 21.375020 -0.621855 O 6.191369 -0.039913 19.166636 -1.103807 O 9.288771 0.000000 3.796782 -1.105824 O 3.096358 0.000003 19.216805 -1.106559 O 3.096272 0.000001 3.875488 -1.106468 O -3.096142 0.000002 19.138099 -1.106244 O 3.096301 7.676001 11.465369 -1.106693 O -3.096199 7.676002 11.548218 -1.106452 O 6.192551 7.712846 11.506794 -1.105449 O 0.000051 7.639157 11.506794 -1.105836 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 Sc 4.645271 -0.960728 4.799253 1.881527 80.312936 0.13848473E+04 0.41002484E+05 15.245138 12.114792 -0.062699 1.923891 0.998396 38.759511 103.118747 0.520519 0.397431 -1.142155 0.000372 0.011633 -0.006464 0.013313 0.029878 0.034480 -0.035908 -0.022077 -0.001548 -0.067620 0.025830 0.041790 18.810326 22.249265 -2.359174 -2.502757 17.047761 1.789497 17.133952 0.000000 2 Sc 7.740891 -0.961495 2.873476 1.877587 80.642155 0.13957216E+04 0.41409164E+05 15.292065 12.166385 -0.060176 1.922896 0.998414 38.882614 103.583526 0.519102 0.397700 -1.141856 0.004331 0.010739 0.012605 0.017116 -0.030545 0.025097 0.035981 -0.038408 0.056189 -0.064924 0.014349 0.050575 18.846955 22.517245 2.429688 -2.400242 17.024989 -1.695456 16.998632 0.000001 3 Sc 4.644791 8.637651 10.544365 1.882483 80.345265 0.13866263E+04 0.41068151E+05 15.252867 12.125928 -0.064548 1.923234 0.998411 38.762023 103.140255 0.520066 0.397651 -1.142002 -0.000804 -0.011249 0.011315 0.015975 -0.027428 -0.030182 -0.035539 -0.025118 0.029224 -0.063136 0.018701 0.044435 18.816642 22.424562 2.408844 2.354959 17.065848 1.652146 16.959516 -0.000000 4 Sc 1.547283 0.960729 4.799253 1.882659 80.156863 0.13815506E+04 0.40876756E+05 15.221704 12.097077 -0.053597 1.927032 0.998375 38.716578 102.938235 0.521160 0.397215 -1.142415 -0.001071 -0.012665 -0.006688 0.014362 0.029274 -0.036026 0.034288 -0.022421 -0.003306 -0.067479 0.027251 0.040228 18.780705 22.211391 -2.355006 2.496534 17.022744 -1.786676 17.107978 -0.000001 5 Sc 10.836642 0.961496 2.873476 1.876554 80.620667 0.13953711E+04 0.41393662E+05 15.285567 12.161990 -0.060744 1.922933 0.998384 38.879636 103.548743 0.519411 0.397513 -1.142060 -0.004488 -0.011057 0.012874 0.017554 -0.031743 -0.025170 -0.035031 -0.037643 0.057339 -0.065427 0.015802 0.049625 18.837992 22.507011 2.426955 2.398450 17.017535 1.692955 16.989430 0.000001 6 Sc 1.547801 6.714352 10.544365 1.880580 80.573195 0.13914352E+04 0.41249662E+05 15.283748 12.149255 -0.064621 1.922265 0.998362 38.825165 103.385096 0.519375 0.397803 -1.141799 0.000053 0.010936 0.011517 0.015882 -0.029570 0.029557 0.034070 -0.025055 0.030857 -0.063443 0.020485 0.042958 18.856038 22.468629 2.413342 -2.362162 17.102877 -1.662114 16.996608 0.000000 7 Sc -1.547157 0.960731 18.214334 1.882299 80.209822 0.13828112E+04 0.40924712E+05 15.229581 12.103965 -0.059342 1.925251 0.998341 38.732782 103.005660 0.520906 0.397305 -1.142314 0.001375 -0.011778 0.007641 0.014107 -0.029579 -0.035597 -0.035353 -0.021107 0.000331 -0.067844 0.026771 0.041073 18.789526 22.218458 2.356498 2.494883 17.033511 1.788799 17.116608 0.000000 8 Sc 1.548484 0.961498 20.140111 1.879398 80.389828 0.13905842E+04 0.41214879E+05 15.257833 12.141977 -0.064415 1.922753 0.998350 38.812070 103.311618 0.519800 0.397569 -1.142057 0.003981 -0.010864 -0.012450 0.016996 0.030253 -0.024823 0.035638 -0.038304 0.056578 -0.064383 0.014131 0.050252 18.801471 22.457165 -2.423034 2.387531 16.988971 -1.690559 16.958278 -0.000000 9 Sc -1.547695 6.714352 12.469222 1.882575 80.360526 0.13870921E+04 0.41085247E+05 15.254599 12.128042 -0.062117 1.923774 0.998434 38.766843 103.156001 0.520018 0.397656 -1.142003 -0.000193 0.011735 -0.011774 0.016624 0.029374 0.028858 -0.035160 -0.024285 0.029413 -0.063310 0.019600 0.043710 18.817904 22.423330 -2.410143 -2.353368 17.069027 1.655904 16.961354 0.000001 10 Sc -4.645138 -0.960726 18.214334 1.881784 80.276400 0.13840230E+04 0.40970268E+05 15.238247 12.109371 -0.060855 1.924582 0.998314 38.749039 103.067020 0.520774 0.397311 -1.142289 -0.000578 0.012233 0.007278 0.014246 -0.030191 0.034692 0.034361 -0.021391 -0.001065 -0.067000 0.026910 0.040090 18.801921 22.237423 2.358701 -2.499665 17.041715 -1.788226 17.126624 0.000000 11 Sc 4.644242 -0.961493 20.140111 1.876499 80.696501 0.13968334E+04 0.41451230E+05 15.299156 12.171813 -0.065116 1.921380 0.998343 38.896750 103.639306 0.518939 0.397738 -1.141806 -0.005137 0.010524 -0.012748 0.017311 0.029255 0.026573 -0.035060 -0.038061 0.057735 -0.064562 0.014819 0.049743 18.855484 22.525826 -2.427406 -2.402385 17.033758 1.696539 17.006867 -0.000000 12 Sc 7.740308 8.637651 12.469222 1.880325 80.557143 0.13910972E+04 0.41235547E+05 15.278974 12.145511 -0.060591 1.923477 0.998334 38.823348 103.362085 0.519621 0.397654 -1.141950 0.001031 -0.010212 -0.011666 0.015538 0.029758 -0.029792 0.034407 -0.025067 0.031674 -0.063953 0.020570 0.043383 18.849616 22.464339 -2.411955 2.362237 17.094870 -1.657781 16.989640 0.000001 13 H 6.068669 0.753784 3.636147 0.459247 0.357215 0.20940870E+01 0.15188640E+02 0.957348 0.952614 -1.299948 2.485787 0.999940 1.966250 5.259146 0.519651 1.625063 -0.646555 -0.003349 0.028841 -0.003572 0.029253 -0.002321 0.003424 -0.002418 -0.018804 -0.019269 -0.009734 -0.003574 0.013307 0.963435 0.911530 -0.022986 -0.014831 1.055762 -0.050784 0.923014 -0.000000 14 H 9.864664 12.453543 5.882273 0.121508 1.172065 0.86996422E+01 0.86619889E+02 1.786211 1.686299 -1.141591 2.337595 0.996686 3.486307 9.611589 0.501870 1.225742 -0.721535 0.019172 0.012306 -0.032838 0.039966 0.002086 -0.009841 -0.006614 0.006806 0.010032 -0.010042 -0.004428 0.014470 1.831385 1.884681 0.156292 -0.222189 1.571927 -0.390396 2.037546 0.000000 15 H -0.563476 -2.031069 6.752186 0.123173 1.179087 0.87957199E+01 0.87789486E+02 1.791534 1.694272 -1.156916 2.331358 0.996515 3.486908 9.614971 0.501428 1.223845 -0.722044 -0.019192 0.033877 -0.011923 0.040720 -0.010214 0.001655 -0.005971 -0.002161 -0.017475 -0.010020 -0.004688 0.014708 1.834784 1.889094 -0.223775 0.148437 2.053449 -0.378858 1.561810 -0.000000 16 H 2.950130 11.512466 7.677333 0.137672 1.062274 0.76335697E+01 0.73558576E+02 1.674480 1.580253 -1.107667 2.367697 0.997429 3.316169 8.993006 0.518136 1.226752 -0.721415 0.044218 0.000193 0.000213 0.044219 0.000060 0.000199 0.003010 0.019475 -0.039556 -0.014020 -0.002312 0.016332 1.714743 2.233614 -0.001346 0.003879 1.501304 -0.179493 1.409310 0.000000 17 H -0.559771 9.708606 8.620890 0.124444 1.171681 0.87157147E+01 0.86843949E+02 1.787542 1.689061 -1.157518 2.330369 0.996510 3.488885 9.630928 0.500784 1.227493 -0.721079 -0.018336 -0.031699 0.011868 0.038495 0.010001 -0.002479 -0.006425 -0.001751 -0.016275 -0.009800 -0.005012 0.014812 1.832303 1.881165 0.217987 -0.153401 2.040583 -0.391850 1.575161 -0.000000 18 H -2.530221 10.591346 9.476995 0.122652 1.171700 0.87172807E+01 0.86812997E+02 1.783855 1.686524 -1.134011 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0.353297 -1.144558 -0.006041 -0.054493 -0.073038 0.091327 0.024490 0.054849 -0.041065 -0.042390 0.077582 -0.086094 0.016849 0.069245 10.504667 7.501688 2.034189 0.435647 16.288575 4.556410 7.723738 -0.000001 204 O 6.055149 -2.195333 21.133837 -0.626425 40.388792 0.54888819E+03 0.13224244E+05 9.303002 7.180963 0.258520 2.124480 0.997183 28.024069 73.033913 0.721616 0.352300 -1.147768 0.038718 -0.067934 0.037067 0.086534 0.016605 -0.025188 0.052300 -0.004481 -0.194370 -0.094329 0.035968 0.058361 11.219870 17.276545 -5.242053 1.517977 8.690175 -1.861343 7.692889 -0.000000 205 O -4.550134 -2.379557 19.760386 -0.643905 37.614730 0.53224002E+03 0.12754440E+05 8.878009 7.083544 0.269883 2.121189 0.997425 28.372112 74.305474 0.722982 0.353529 -1.144103 -0.008421 -0.082422 0.050945 0.097261 0.056002 -0.027525 0.045012 -0.060830 0.028883 -0.091073 0.019197 0.071876 10.500047 7.552045 0.462244 -2.149669 7.684916 -4.463502 16.263180 -0.000001 206 O 1.459075 -0.591049 21.568334 -0.649611 37.751021 0.53726858E+03 0.12902134E+05 8.898699 7.115181 0.282597 2.124846 0.997088 28.450105 74.529644 0.721812 0.353355 -1.144519 0.014243 -0.052818 0.078407 0.095605 -0.027759 0.053822 0.043246 -0.050060 0.079410 -0.089842 0.019706 0.070136 10.515135 7.561278 -2.098312 0.450468 16.292363 -4.473968 7.691765 -0.000000 207 O 3.240040 -1.954307 21.375020 -0.621855 40.325254 0.54491395E+03 0.13104332E+05 9.301896 7.159783 0.255052 2.127086 0.996788 27.890568 72.613061 0.721965 0.352779 -1.147407 -0.040107 -0.033880 0.060398 0.080028 -0.021985 0.017083 0.048830 0.095476 0.105098 -0.091044 0.033596 0.057447 11.240554 17.277823 1.631030 -5.317136 7.706865 -1.896740 8.736972 -0.000000 208 O 6.191369 -0.039913 19.166636 -1.103807 47.223160 0.93428498E+03 0.25748401E+05 10.328918 9.381899 -0.097903 1.931755 0.998300 34.813254 97.499939 0.629074 0.353292 -1.145286 -0.024472 0.016748 -0.039425 0.049332 0.014328 0.040594 0.014727 -0.116457 -0.084505 -0.077549 -0.000535 0.078085 11.403226 13.694003 0.217666 -3.435378 10.636976 0.369360 9.878698 -0.000000 209 O 9.288771 0.000000 3.796782 -1.105824 47.497907 0.93723059E+03 0.25831096E+05 10.345294 9.379991 -0.073025 1.940035 0.998249 34.733797 97.049112 0.631277 0.352038 -1.147139 0.000544 0.000080 0.009821 0.009837 -0.035349 -0.000424 -0.000099 -0.013443 0.223737 -0.073273 -0.001307 0.074580 11.425042 13.648346 3.510630 -0.000203 9.813676 -0.000063 10.813105 -0.000000 210 O 3.096358 0.000003 19.216805 -1.106559 47.527496 0.93807544E+03 0.25859635E+05 10.347835 9.383063 -0.070994 1.940327 0.998294 34.749253 97.095159 0.631304 0.351951 -1.147235 0.000040 0.000147 -0.010161 0.010163 0.036831 -0.000048 0.000129 -0.013668 0.224191 -0.074825 0.000094 0.074731 11.426934 13.649645 -3.510785 0.001057 9.814892 -0.000467 10.816266 0.000000 211 O 3.096272 0.000001 3.875488 -1.106468 47.851593 0.94802104E+03 0.26214757E+05 10.411531 9.446305 -0.080876 1.935039 0.998361 34.925882 97.885523 0.627539 0.352970 -1.145884 0.000732 0.000025 -0.006674 0.006714 0.039759 0.000307 -0.000841 -0.015393 0.227753 -0.078460 0.002535 0.075924 11.500531 13.793263 -3.540479 0.000914 9.871956 -0.000280 10.836374 -0.000001 212 O -3.096142 0.000002 19.138099 -1.106244 47.864987 0.94836615E+03 0.26227016E+05 10.414236 9.448889 -0.081913 1.934572 0.998366 34.929721 97.905378 0.627360 0.353034 -1.145817 -0.000787 -0.000568 0.006695 0.006765 -0.041498 -0.000072 -0.000341 -0.014683 0.230015 -0.080479 0.003806 0.076673 11.503480 13.797544 3.541199 0.000055 9.873930 0.000029 10.838966 -0.000000 213 O 3.096301 7.676001 11.465369 -1.106693 47.766168 0.94433021E+03 0.26083043E+05 10.391468 9.421095 -0.081712 1.935483 0.998336 34.857619 97.587357 0.629161 0.352460 -1.146482 -0.000669 -0.000326 0.010554 0.010581 -0.038113 0.000770 0.000438 -0.017709 0.232346 -0.077857 0.000404 0.077454 11.485310 13.752323 3.520293 0.000476 9.857899 0.000417 10.845709 -0.000001 214 O -3.096199 7.676002 11.548218 -1.106452 47.766527 0.94435948E+03 0.26084074E+05 10.391760 9.421484 -0.080092 1.935871 0.998329 34.858182 97.589601 0.629123 0.352478 -1.146467 -0.000544 0.000298 -0.010626 0.010644 0.038311 -0.000250 0.000500 -0.017508 0.232616 -0.078070 0.000529 0.077541 11.485498 13.753191 -3.520572 -0.000323 9.858228 0.000496 10.845076 -0.000001 215 O 6.192551 7.712846 11.506794 -1.105449 47.639428 0.94278824E+03 0.26024133E+05 10.354675 9.397829 -0.063959 1.941173 0.998388 34.832823 97.417860 0.631643 0.351295 -1.147682 0.000525 -0.010297 0.000309 0.010315 -0.000160 -0.038377 0.000131 -0.124684 -0.092992 -0.078106 0.000265 0.077841 11.434677 13.642678 0.000577 3.499994 10.847310 0.000127 9.814043 -0.000001 216 O 0.000051 7.639157 11.506794 -1.105836 47.534745 0.94017751E+03 0.25931037E+05 10.332251 9.378627 -0.061261 1.942085 0.998381 34.807172 97.269354 0.632989 0.350833 -1.148195 0.000843 0.010724 -0.000435 0.010766 -0.000680 0.039442 0.000050 -0.124572 -0.090937 -0.079051 0.001605 0.077446 11.408570 13.607376 -0.000316 -3.488511 10.827733 0.000245 9.790600 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000031 The total net atomic charge of the unit cell is -0.000006 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= 359958 The rms potential error without charges in kcal/mol is= 3.18134 The rms potential error with partial charges in kcal/mol is= 1.17263 The RRMSE value at monopole order= 0.36860 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17846 The RRMSE value at monopole order with cloud penetration is= 0.37043 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44695 The RRMSE value at dipole order= 0.14049 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44786 The RRMSE value at dipole order with cloud penetration= 0.14078 ****************************************************** 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.