119 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.081600 0.000000 0.000000 }, { 0.685611 10.762584 0.000000 }, { 2.673966 2.414054 13.250626 }] Er 2.430539 1.328738 2.699683 1.992096 Er 11.010638 11.847900 10.550943 1.992034 Co 5.383606 5.381292 0.000000 0.671438 H 2.880143 4.382278 4.600617 0.144973 H 3.150508 8.270600 5.615615 0.137200 H 3.006559 7.212684 1.746433 0.126922 H 3.833468 7.724671 10.062525 0.128318 H 4.092419 6.840613 12.133598 0.092593 H 3.704064 3.232571 10.748908 0.092104 H 3.451709 4.014414 8.624832 0.124648 H 9.457420 2.701829 6.128415 0.147333 H 5.472363 2.807815 6.078062 0.135290 H 7.455582 1.440691 2.868761 0.131964 H 7.003047 7.133521 8.335969 0.139680 H 7.375289 8.261292 10.302362 0.096352 H 7.341506 4.938221 12.319107 0.100476 H 7.085730 3.692143 10.400416 0.136455 H 2.836666 5.057447 6.865149 0.309736 H 7.981178 3.152703 8.207438 0.309513 H 10.561034 8.794360 8.650009 0.144972 H 10.290669 4.906038 7.635011 0.137196 H 10.434618 5.963954 11.504193 0.126925 H 9.607709 5.451967 3.188101 0.128288 H 9.348758 6.336025 1.117028 0.092549 H 9.737113 9.944067 2.501718 0.092073 H 9.989468 9.162224 4.625794 0.124618 H 3.983757 10.474809 7.122211 0.147321 H 7.968814 10.368823 7.172564 0.135280 H 5.985595 11.735947 10.381865 0.131949 H 6.438130 6.043117 4.914657 0.139674 H 6.065888 4.915346 2.948264 0.096347 H 6.099671 8.238417 0.931519 0.100465 H 6.355447 9.484495 2.850210 0.136445 H 10.604511 8.119191 6.385477 0.309726 H 5.459999 10.023935 5.043188 0.309505 C 2.959283 5.636077 3.017168 -0.027989 C 2.957060 5.277081 4.360781 -0.205880 C 3.070499 6.258872 5.354578 0.280861 C 3.098165 7.603068 4.970310 -0.222683 C 3.046565 7.936143 3.643922 0.000737 C 3.004664 6.969531 2.644825 -0.144727 C 3.107594 9.384666 3.288805 0.589118 C 3.000228 4.581222 1.953142 0.665111 C 3.554613 6.606798 7.725115 0.489717 C 3.626339 5.960592 9.087279 0.007340 C 3.813001 6.802036 10.179131 -0.159369 C 3.966749 6.260378 11.418064 0.077399 C 3.741362 4.150377 10.605801 0.088010 C 3.584477 4.611125 9.324466 -0.185181 C 8.664831 2.014148 4.385957 -0.001638 C 8.654794 2.557217 5.683193 -0.160929 C 7.484591 2.870228 6.284772 0.266960 C 6.275797 2.620656 5.647417 -0.190785 C 6.270429 2.092936 4.375357 -0.018094 C 7.463218 1.790255 3.730051 -0.142173 C 9.990182 1.738987 3.749927 0.592819 C 4.935417 1.848152 3.740652 0.580020 C 6.761728 4.583593 7.820519 0.498176 C 7.021709 5.286231 9.142932 0.037651 C 7.097315 6.662986 9.132331 -0.126939 C 7.314686 7.333708 10.320913 0.080853 C 7.310610 5.378822 11.500218 0.097425 C 7.131513 4.620521 10.356689 -0.155415 C 10.481894 7.540561 10.233458 -0.027990 C 10.484117 7.899557 8.889845 -0.205878 C 10.370678 6.917766 7.896048 0.280862 C 10.343012 5.573570 8.280316 -0.222690 C 10.394612 5.240495 9.606704 0.000732 C 10.436513 6.207107 10.605801 -0.144743 C 10.333583 3.791972 9.961821 0.589112 C 10.440949 8.595416 11.297484 0.665105 C 9.886564 6.569840 5.525511 0.489714 C 9.814838 7.216046 4.163347 0.007335 C 9.628176 6.374602 3.071495 -0.159390 C 9.474428 6.916260 1.832562 0.077398 C 9.699815 9.026261 2.644825 0.088006 C 9.856700 8.565513 3.926160 -0.185197 C 4.776346 11.162490 8.864669 -0.001654 C 4.786383 10.619421 7.567433 -0.160943 C 5.956586 10.306410 6.965854 0.266950 C 7.165380 10.555982 7.603209 -0.190791 C 7.170748 11.083702 8.875269 -0.018109 C 5.977959 11.386383 9.520575 -0.142185 C 3.450995 11.437651 9.500699 0.592809 C 8.505760 11.328486 9.509974 0.580011 C 6.679449 8.593045 5.430107 0.498170 C 6.419468 7.890407 4.107694 0.037651 C 6.343862 6.513652 4.118295 -0.126946 C 6.126491 5.842930 2.929713 0.080843 C 6.130567 7.797816 1.750408 0.097424 C 6.309664 8.556117 2.893937 -0.155415 N 3.113396 5.852500 6.686266 -0.410451 N 3.946825 4.950642 11.672476 -0.272433 N 7.497905 3.487077 7.579358 -0.428192 N 7.441397 6.711823 11.497568 -0.207634 N 10.327781 7.324138 6.564360 -0.410443 N 9.494352 8.225996 1.578150 -0.272459 N 5.943272 9.689561 5.671268 -0.428195 N 5.999780 6.464815 1.753058 -0.207630 O 3.556668 4.833146 0.866591 -0.528501 O 2.448451 3.472505 2.206229 -0.678621 O 2.748816 9.785978 2.147926 -0.659562 O 3.524734 10.219913 4.110344 -0.624179 O 3.885547 7.770052 7.617785 -0.453357 O 10.089469 1.516854 2.507018 -0.657708 O 0.938912 1.715290 4.446910 -0.614448 O 4.850487 1.452318 2.530870 -0.690497 O 3.894114 2.044172 4.391257 -0.600179 O 5.948592 5.057307 7.065234 -0.465725 O 9.884509 8.343492 12.384035 -0.528496 O 10.992726 9.704133 11.044397 -0.678610 O 10.692361 3.390660 11.102700 -0.659564 O 9.916443 2.956725 9.140282 -0.624175 O 9.555630 5.406586 5.632841 -0.453383 O 3.351708 11.659784 10.743608 -0.657724 O 2.420665 11.461348 8.803716 -0.614454 O 8.590690 11.724320 10.719756 -0.690507 O 9.547063 11.132466 8.859369 -0.600179 O 7.492585 8.119331 6.185392 -0.465739 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 Er 2.430539 1.328738 2.699683 1.992096 109.076987 0.23430023E+04 0.74698596E+05 15.431837 13.234339 2.248330 2.478086 0.999901 69.825335 159.772835 0.685336 0.280326 -1.320037 -0.014986 0.023991 -0.025408 0.038022 -0.022377 -0.006076 0.009926 -0.028642 0.373687 -0.088850 -0.036553 0.125403 17.882868 18.821194 1.732163 -0.261247 24.645639 -3.265576 10.181771 -0.000162 2 Er 11.010638 11.847900 10.550943 1.992034 109.089978 0.23433373E+04 0.74712150E+05 15.433321 13.235524 2.248154 2.478033 0.999901 69.826700 159.780437 0.685285 0.280336 -1.320021 0.014963 -0.023983 0.025336 0.037960 -0.022377 -0.006078 0.009926 -0.028655 0.373680 -0.088852 -0.036548 0.125401 17.884687 18.823161 1.732376 -0.261295 24.648232 -3.265962 10.182667 -0.000164 3 Co 5.383606 5.381292 0.000000 0.671438 146.125541 0.27485419E+04 0.94829747E+05 20.807944 15.826466 0.894217 2.092960 0.998340 50.801487 137.388334 0.519478 0.341741 -1.208113 -0.000002 0.000006 0.000000 0.000007 -0.063928 -0.020090 -0.190967 0.063482 -0.407527 -0.266622 0.083405 0.183218 26.231158 20.837616 4.290703 -4.340390 16.173007 9.603180 41.682850 0.174572 4 H 2.880143 4.382278 4.600617 0.144973 0.885264 0.64534839E+01 0.60909421E+02 1.604274 1.550805 -1.149642 2.353140 0.996649 3.497070 10.059469 0.464370 1.397498 -0.683626 -0.006298 -0.034493 0.011413 0.036874 0.003805 -0.001975 -0.008722 -0.010335 0.026358 -0.010863 -0.004084 0.014947 1.614623 1.350252 0.009376 -0.010990 2.060270 -0.084918 1.433347 0.000005 5 H 3.150508 8.270600 5.615615 0.137200 0.934105 0.71290376E+01 0.69011244E+02 1.658494 1.625671 -1.280038 2.276735 0.995915 3.688218 10.759839 0.455147 1.390162 -0.684228 0.001347 0.030653 0.022921 0.038299 -0.004319 -0.005048 0.008969 -0.018759 -0.007796 -0.011141 -0.005589 0.016730 1.654877 1.427289 0.076622 0.060108 1.723283 0.220056 1.814058 -0.000012 6 H 3.006559 7.212684 1.746433 0.126922 1.116182 0.88318665E+01 0.89574618E+02 1.833110 1.785577 -1.260120 2.294993 0.994505 3.663840 10.695701 0.446105 1.353743 -0.693577 -0.005695 0.013827 -0.040687 0.043348 0.003222 0.004497 -0.006170 -0.009734 0.050442 -0.015453 -0.003467 0.018920 1.836158 1.540414 -0.022296 -0.012371 1.645179 -0.103955 2.322882 0.000204 7 H 3.833468 7.724671 10.062525 0.128318 0.932312 0.70204328E+01 0.67035328E+02 1.603180 1.574031 -0.905907 2.456596 0.999008 3.422010 9.600808 0.484699 1.323409 -0.699561 -0.000648 0.039094 -0.000605 0.039105 -0.000600 0.003739 0.007503 -0.028765 -0.010875 -0.014294 -0.004434 0.018727 1.585500 1.358653 -0.008633 0.005247 1.986779 -0.095148 1.411070 0.000020 8 H 4.092419 6.840613 12.133598 0.092593 1.041892 0.72538981E+01 0.69122065E+02 1.668491 1.551565 -0.745019 2.521914 0.999656 3.335876 9.042006 0.516489 1.244514 -0.717705 0.005474 0.028263 0.034569 0.044986 0.001504 0.001106 0.003475 -0.027823 0.024869 -0.018170 0.005476 0.012694 1.726529 1.379109 0.071946 0.167769 1.611023 0.511633 2.189454 0.000020 9 H 3.704064 3.232571 10.748908 0.092104 1.092788 0.77144095E+01 0.75645513E+02 1.800990 1.658909 -1.002421 2.396682 0.997005 3.682488 10.573139 0.466930 1.337746 -0.695585 -0.005660 -0.043301 0.011428 0.045140 -0.002593 0.002962 -0.005206 -0.021752 0.023954 -0.015420 0.002199 0.013221 1.859259 1.445450 0.066333 -0.005282 2.675761 -0.161532 1.456567 -0.000009 10 H 3.451709 4.014414 8.624832 0.124648 0.901428 0.66806621E+01 0.62881222E+02 1.559592 1.530074 -0.769507 2.524755 0.999492 3.320302 9.189691 0.495185 1.314125 -0.702170 -0.006461 -0.025120 -0.026477 0.037065 0.003386 0.004845 0.006210 -0.018923 0.027768 -0.015297 0.000453 0.014844 1.550901 1.340828 0.026968 0.054837 1.628764 0.232122 1.683111 -0.000030 11 H 9.457420 2.701829 6.128415 0.147333 0.918037 0.66380218E+01 0.63066964E+02 1.646648 1.576019 -1.141120 2.368961 0.996324 3.448734 9.939225 0.459438 1.403187 -0.683228 0.034600 0.005543 0.019756 0.040226 0.002913 0.008478 0.003129 0.014714 0.009661 -0.009796 -0.004052 0.013848 1.667251 2.005866 0.104357 0.218247 1.453718 0.121086 1.542169 -0.000027 12 H 5.472363 2.807815 6.078062 0.135290 0.959945 0.73166103E+01 0.71238373E+02 1.688858 1.647355 -1.314993 2.271055 0.994975 3.655848 10.671852 0.452279 1.390899 -0.684617 -0.034549 0.007124 0.017376 0.039323 -0.005137 -0.009427 0.001814 0.021833 0.018901 -0.015220 -0.002073 0.017292 1.692999 1.973526 -0.096147 -0.213259 1.533802 0.131802 1.571669 -0.000014 13 H 7.455582 1.440691 2.868761 0.131964 1.079803 0.81248455E+01 0.80040742E+02 1.735010 1.666125 -1.181386 2.334077 0.995845 3.461936 9.695919 0.485265 1.281242 -0.709003 -0.000221 -0.012984 -0.038719 0.040839 -0.000548 -0.000268 0.009488 0.002700 0.033238 -0.010995 -0.004178 0.015173 1.740247 1.581811 -0.020469 -0.007131 1.616017 0.295492 2.022913 0.000050 14 H 7.003047 7.133521 8.335969 0.139680 0.852439 0.62292552E+01 0.58729543E+02 1.603742 1.554055 -1.306715 2.274446 0.994571 3.697526 10.903210 0.446846 1.453878 -0.671668 -0.004292 0.017781 -0.030526 0.035587 -0.003284 0.000629 0.000523 -0.014225 0.009900 -0.009525 0.003293 0.006233 1.609564 1.323275 -0.032853 0.093603 1.553287 -0.351290 1.952131 -0.000095 15 H 7.375289 8.261292 10.302362 0.096352 1.002859 0.73879932E+01 0.71605845E+02 1.696505 1.622457 -0.975325 2.417427 0.997266 3.586528 10.209798 0.472969 1.336138 -0.696378 0.000202 0.046959 -0.005502 0.047281 0.003190 0.001342 -0.000643 -0.022714 0.010358 -0.013640 0.003539 0.010102 1.706252 1.382878 0.077966 0.027903 2.317765 -0.020831 1.418113 0.000466 16 H 7.341506 4.938221 12.319107 0.100476 1.102360 0.80060480E+01 0.78705365E+02 1.776495 1.666201 -0.848074 2.480163 0.998898 3.486012 9.803829 0.479128 1.300373 -0.705261 -0.000502 -0.028865 0.039500 0.048926 0.000639 0.004319 -0.008548 -0.033918 0.019356 -0.020988 0.001516 0.019472 1.824168 1.403562 -0.007923 0.018251 1.600253 -0.341546 2.468690 0.000189 17 H 7.085730 3.692143 10.400416 0.136455 0.913544 0.66156233E+01 0.62694505E+02 1.628028 1.563103 -1.032093 2.408458 0.997119 3.465779 9.920468 0.466672 1.384956 -0.686631 -0.002865 -0.038249 0.003926 0.038556 0.004644 0.000763 -0.001667 -0.022610 0.021067 -0.015783 0.006195 0.009589 1.643386 1.341939 0.028804 -0.008602 2.197621 0.039092 1.390596 0.000026 18 H 2.836666 5.057447 6.865149 0.309736 0.519611 0.33536143E+01 0.27010639E+02 1.164117 1.152046 -1.063839 2.499781 0.999861 2.487430 6.720157 0.512421 1.484081 -0.670024 -0.013142 -0.036355 0.002174 0.038718 0.013938 0.003352 0.000157 -0.027658 0.003376 -0.020621 0.001434 0.019187 1.163355 1.081903 0.085093 -0.019859 1.252293 -0.107524 1.155870 -0.000009 19 H 7.981178 3.152703 8.207438 0.309513 0.493698 0.31033245E+01 0.25030067E+02 1.204296 1.169288 -1.243202 2.392549 0.998964 2.872300 8.311435 0.459647 1.652141 -0.638864 0.015663 -0.014806 0.017158 0.027549 -0.012635 -0.000406 0.003240 -0.015092 0.026472 -0.019185 0.006494 0.012692 1.214398 1.201331 -0.102000 0.196914 1.153267 -0.082492 1.288597 0.000002 20 H 10.561034 8.794360 8.650009 0.144972 0.885249 0.64533520E+01 0.60907894E+02 1.604262 1.550794 -1.149651 2.353140 0.996649 3.497036 10.059363 0.464370 1.397507 -0.683625 0.006297 0.034494 -0.011414 0.036875 0.003806 -0.001976 -0.008722 -0.010335 0.026358 -0.010864 -0.004084 0.014948 1.614611 1.350243 0.009376 -0.010990 2.060255 -0.084918 1.433337 0.000005 21 H 10.290669 4.906038 7.635011 0.137196 0.934119 0.71291840E+01 0.69013040E+02 1.658513 1.625688 -1.280071 2.276717 0.995915 3.688262 10.760010 0.455144 1.390164 -0.684227 -0.001348 -0.030652 -0.022921 0.038298 -0.004319 -0.005049 0.008969 -0.018759 -0.007795 -0.011141 -0.005588 0.016730 1.654896 1.427304 0.076624 0.060109 1.723303 0.220059 1.814081 -0.000009 22 H 10.434618 5.963954 11.504193 0.126925 1.116198 0.88320366E+01 0.89576796E+02 1.833127 1.785594 -1.260145 2.294979 0.994505 3.663877 10.695844 0.446104 1.353741 -0.693577 0.005694 -0.013827 0.040686 0.043347 0.003222 0.004498 -0.006170 -0.009734 0.050441 -0.015453 -0.003466 0.018920 1.836175 1.540427 -0.022296 -0.012371 1.645195 -0.103955 2.322903 0.000205 23 H 9.607709 5.451967 3.188101 0.128288 0.932323 0.70205459E+01 0.67036755E+02 1.603205 1.574056 -0.905947 2.456576 0.999007 3.422048 9.600975 0.484689 1.323429 -0.699558 0.000648 -0.039094 0.000605 0.039104 -0.000600 0.003739 0.007503 -0.028764 -0.010874 -0.014293 -0.004433 0.018727 1.585525 1.358672 -0.008634 0.005247 1.986813 -0.095151 1.411091 0.000023 24 H 9.348758 6.336025 1.117028 0.092549 1.041928 0.72541960E+01 0.69125696E+02 1.668546 1.551610 -0.745051 2.521896 0.999656 3.335947 9.042285 0.516474 1.244535 -0.717701 -0.005475 -0.028263 -0.034570 0.044987 0.001504 0.001106 0.003475 -0.027824 0.024872 -0.018170 0.005477 0.012694 1.726588 1.379147 0.071950 0.167779 1.611075 0.511663 2.189541 0.000027 25 H 9.737113 9.944067 2.501718 0.092073 1.092812 0.77146070E+01 0.75647950E+02 1.801024 1.658936 -1.002442 2.396669 0.997004 3.682534 10.573314 0.466924 1.337756 -0.695583 0.005660 0.043302 -0.011428 0.045141 -0.002593 0.002962 -0.005206 -0.021753 0.023955 -0.015421 0.002199 0.013222 1.859297 1.445472 0.066335 -0.005283 2.675828 -0.161538 1.456590 -0.000001 26 H 9.989468 9.162224 4.625794 0.124618 0.901425 0.66806414E+01 0.62881009E+02 1.559600 1.530082 -0.769517 2.524752 0.999492 3.320301 9.189702 0.495179 1.314142 -0.702168 0.006460 0.025121 0.026478 0.037066 0.003386 0.004845 0.006210 -0.018923 0.027769 -0.015298 0.000453 0.014844 1.550909 1.340833 0.026968 0.054838 1.628773 0.232125 1.683119 -0.000029 27 H 3.983757 10.474809 7.122211 0.147321 0.918044 0.66380936E+01 0.63067856E+02 1.646662 1.576033 -1.141138 2.368952 0.996324 3.448763 9.939345 0.459434 1.403196 -0.683227 -0.034600 -0.005543 -0.019756 0.040227 0.002914 0.008478 0.003129 0.014715 0.009662 -0.009796 -0.004051 0.013848 1.667266 2.005884 0.104358 0.218249 1.453730 0.121087 1.542183 -0.000028 28 H 7.968814 10.368823 7.172564 0.135280 0.959941 0.73165775E+01 0.71237977E+02 1.688858 1.647355 -1.314999 2.271053 0.994975 3.655840 10.671825 0.452278 1.390905 -0.684616 0.034550 -0.007124 -0.017377 0.039324 -0.005137 -0.009427 0.001814 0.021833 0.018902 -0.015220 -0.002073 0.017293 1.692999 1.973526 -0.096147 -0.213259 1.533802 0.131802 1.571669 -0.000013 29 H 5.985595 11.735947 10.381865 0.131949 1.079834 0.81251526E+01 0.80044596E+02 1.735051 1.666163 -1.181433 2.334052 0.995844 3.462004 9.696188 0.485256 1.281252 -0.709001 0.000221 0.012982 0.038720 0.040839 -0.000549 -0.000268 0.009488 0.002700 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1.204303 1.169295 -1.243206 2.392545 0.998964 2.872317 8.311499 0.459644 1.652146 -0.638863 -0.015664 0.014805 -0.017158 0.027549 -0.012636 -0.000406 0.003240 -0.015091 0.026472 -0.019185 0.006494 0.012692 1.214405 1.201338 -0.102001 0.196916 1.153273 -0.082493 1.288605 0.000002 36 C 2.959283 5.636077 3.017168 -0.027989 34.651860 0.46948041E+03 0.11213310E+05 9.266123 7.240901 -0.114480 1.964850 0.999102 27.949684 80.092019 0.612337 0.418793 -1.066317 -0.016804 0.029334 0.051368 0.061494 0.018272 0.000397 -0.017197 0.000869 -0.019901 -0.025135 -0.001184 0.026319 10.645130 5.321856 -0.099359 -0.549208 13.115505 3.088616 13.498030 -0.000701 37 C 2.957060 5.277081 4.360781 -0.205880 32.799742 0.49068857E+03 0.11938073E+05 9.030396 7.508775 -0.089982 1.946477 0.997620 30.641691 90.788754 0.584271 0.430887 -1.050947 -0.008850 -0.007036 -0.030457 0.032487 -0.004262 0.002739 -0.039906 0.040947 -0.067706 -0.056347 0.022000 0.034347 9.788737 5.347659 0.135795 -0.021333 9.968696 1.843357 14.049856 -0.000528 38 C 3.070499 6.258872 5.354578 0.280861 28.486772 0.35424927E+03 0.79504467E+04 8.428405 6.509266 -0.133823 1.991175 0.999190 24.853869 70.902849 0.608467 0.448525 -1.039672 0.016849 -0.019754 0.075632 0.079964 0.015364 0.015941 -0.016335 -0.050401 0.141950 -0.056994 0.003298 0.053696 9.582548 4.943834 -0.023162 0.468856 8.751582 -0.776758 15.052229 0.000244 39 C 3.098165 7.603068 4.970310 -0.222683 32.469329 0.51531932E+03 0.12743795E+05 9.050231 7.754491 -0.367502 1.843150 0.998099 31.941962 96.700937 0.566008 0.437584 -1.042629 0.010452 0.017511 -0.017350 0.026775 -0.014557 0.004273 0.021897 0.043803 -0.022561 -0.038487 0.008252 0.030235 9.649111 5.672233 0.331325 0.105005 10.874412 -2.738865 12.400689 0.000554 40 C 3.046565 7.936143 3.643922 0.000737 33.299192 0.44545625E+03 0.10548482E+05 9.198487 7.209286 -0.296856 1.914954 0.998401 27.778514 80.444425 0.591167 0.437533 -1.049934 -0.009552 -0.043945 0.013423 0.046932 -0.001773 0.018095 0.010055 0.010052 0.059956 -0.021693 -0.009243 0.030936 10.455175 5.451262 0.265007 0.074595 15.149614 -0.719804 10.764650 -0.000053 41 C 3.004664 6.969531 2.644825 -0.144727 30.910538 0.48142855E+03 0.11740887E+05 8.844336 7.558635 -0.441301 1.826814 0.997908 31.357748 95.222849 0.564353 0.445027 -1.035060 -0.016576 0.005672 0.015598 0.023456 -0.005135 0.017001 -0.025751 0.056615 0.026687 -0.045160 0.004986 0.040175 9.449311 5.546714 -0.079409 -0.188329 12.866361 1.875956 9.934858 0.000667 42 C 3.107594 9.384666 3.288805 0.589118 21.694671 0.25771940E+03 0.54036507E+04 7.271158 5.748558 -0.159433 1.995911 0.999526 23.081623 66.083151 0.607525 0.480842 -1.010054 -0.011760 0.041280 -0.010284 0.044137 -0.019999 -0.037216 0.032883 0.160075 0.046931 -0.097920 0.001371 0.096549 8.203611 5.162720 0.629430 1.321998 12.634987 -1.297493 6.813126 0.000001 43 C 3.000228 4.581222 1.953142 0.665111 22.865594 0.23212369E+03 0.47465837E+04 7.571514 5.519415 -0.216779 2.006578 0.998823 21.730560 61.662183 0.608620 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0.45907741E+03 0.10996467E+05 8.152673 7.274434 -0.076832 1.948796 0.999325 30.097542 88.797722 0.591555 0.432259 -1.048978 -0.005138 -0.011511 -0.002985 0.012954 0.000320 -0.006172 0.019311 -0.013218 -0.103263 -0.040941 0.011184 0.029757 8.414666 5.387944 -0.126949 1.185393 7.967905 -0.158845 11.888149 0.000038 47 C 3.966749 6.260378 11.418064 0.077399 23.526944 0.33966573E+03 0.75497026E+04 7.267687 6.278663 0.079497 2.042101 0.999128 26.395760 75.141015 0.633161 0.435225 -1.046658 -0.009690 -0.029557 -0.006544 0.031785 0.009698 -0.014458 0.042631 0.069033 -0.058694 -0.067440 0.020015 0.047425 7.604868 4.668768 0.118975 1.156450 7.704929 0.374173 10.440906 0.000093 48 C 3.741362 4.150377 10.605801 0.088010 24.688679 0.35378610E+03 0.79722390E+04 7.608630 6.482712 -0.093493 1.989321 0.997978 26.809797 77.740042 0.610186 0.445455 -1.036914 -0.021647 0.034268 0.016501 0.043763 -0.003645 -0.023171 -0.013200 0.030086 -0.162336 -0.061933 0.014533 0.047400 7.963192 4.819685 0.484701 0.767519 10.046649 -0.280219 9.023243 -0.000005 49 C 3.584477 4.611125 9.324466 -0.185181 28.549096 0.46661125E+03 0.11227306E+05 8.216843 7.339873 -0.041762 1.959064 0.998620 30.438939 90.132982 0.587939 0.432965 -1.048102 -0.003222 0.004395 0.010991 0.012268 0.016161 -0.006452 0.036567 0.008641 -0.022012 -0.045374 0.010242 0.035132 8.433694 5.404286 -0.012458 0.526795 9.941894 -1.787688 9.954902 -0.000025 50 C 8.664831 2.014148 4.385957 -0.001638 36.501975 0.43221609E+03 0.10061654E+05 9.491046 6.890505 0.124268 2.052775 0.999302 26.674284 74.241523 0.638712 0.411939 -1.076086 -0.032335 0.020315 0.022329 0.044236 0.002346 0.016039 0.005549 -0.000651 0.058555 -0.017109 -0.010415 0.027524 11.328661 17.473515 -1.395047 -2.483231 6.768524 2.799168 9.743943 -0.000035 51 C 8.654794 2.557217 5.683193 -0.160929 33.042611 0.45363227E+03 0.10827951E+05 9.086723 7.233492 -0.148360 1.938374 0.998176 29.687501 87.283595 0.593254 0.432537 -1.049364 0.028431 -0.007559 -0.030156 0.042129 0.008644 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3.740652 0.580020 21.784866 0.26339398E+03 0.55402810E+04 7.262856 5.794228 -0.040214 2.035090 0.999651 23.027097 65.547937 0.609205 0.477988 -1.013840 -0.038746 -0.005029 -0.023220 0.045450 -0.016930 -0.038765 -0.040203 -0.171245 -0.021257 -0.103810 0.000019 0.103791 8.129251 11.805571 0.883648 2.025295 5.214804 1.157159 7.367378 0.000022 58 C 6.761728 4.583593 7.820519 0.498176 22.781312 0.26700708E+03 0.56139324E+04 7.411251 5.798644 0.031331 2.077633 0.999212 22.587174 63.484256 0.616879 0.472238 -1.020808 -0.000883 -0.018404 -0.060914 0.063639 0.045727 -0.043011 -0.019592 -0.019621 -0.042829 -0.056664 -0.018206 0.074870 8.320078 6.888338 -2.559183 0.977443 8.993669 2.731944 9.078228 0.000040 59 C 7.021709 5.286231 9.142932 0.037651 30.155131 0.44971251E+03 0.10660267E+05 8.634726 7.250636 -0.245448 1.936998 0.998410 27.296235 78.741787 0.589419 0.438378 -1.050840 -0.003150 0.026568 0.031106 0.041029 -0.018253 -0.005702 -0.013554 0.044145 -0.062681 -0.034295 -0.004804 0.039099 9.435699 5.246078 0.503766 1.164496 10.175044 2.372783 12.885975 -0.000181 60 C 7.097315 6.662986 9.132331 -0.126939 28.064093 0.45558394E+03 0.10923824E+05 8.284716 7.353056 -0.323371 1.890445 0.996464 29.636882 88.321416 0.573986 0.445040 -1.038328 0.000407 -0.004269 0.008141 0.009201 -0.008655 -0.012894 -0.005628 0.044441 -0.045764 -0.024882 -0.009394 0.034276 8.667775 5.287697 0.587885 1.193701 9.949094 1.302601 10.766534 -0.000141 61 C 7.314686 7.333708 10.320913 0.080853 23.977233 0.35117852E+03 0.78845519E+04 7.407769 6.407211 0.087008 2.043167 0.999504 26.665212 76.723688 0.622323 0.438371 -1.042968 -0.006876 -0.036613 0.024291 0.044473 -0.013479 -0.013351 -0.018607 0.006869 -0.089247 -0.041960 0.013156 0.028804 7.853779 4.726578 0.606610 1.053198 8.414256 0.659817 10.420503 -0.000002 62 C 7.310610 5.378822 11.500218 0.097425 24.582210 0.34823752E+03 0.78156414E+04 7.608529 6.433960 -0.053022 2.003083 0.998814 26.611915 76.991099 0.612216 0.445772 -1.036812 -0.007382 0.040114 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0.998890 27.805778 72.151035 0.729169 0.352341 -1.147411 -0.043782 0.009810 0.052886 0.069354 0.005195 0.064194 -0.021063 -0.020935 -0.131831 -0.089584 0.033370 0.056214 8.945416 14.397599 -1.019211 0.804006 6.310992 0.081032 6.127657 -0.000100 107 O 4.850487 1.452318 2.530870 -0.690497 33.144247 0.58365960E+03 0.14294078E+05 8.000376 7.374968 0.646811 2.214484 0.999200 29.636608 78.129653 0.715678 0.349456 -1.148930 0.084436 0.016615 0.018204 0.087960 -0.006233 0.004660 0.014935 -0.129409 0.165552 -0.092793 0.029183 0.063610 8.189169 7.367067 0.428750 1.323142 6.951508 1.193378 10.248933 0.000243 108 O 3.894114 2.044172 4.391257 -0.600179 33.933582 0.57097392E+03 0.13935006E+05 8.330939 7.443278 0.345837 2.159795 0.995903 28.046799 74.300724 0.689718 0.363868 -1.135078 0.035934 0.005733 0.048687 0.060782 -0.009756 -0.064942 -0.036219 -0.034426 -0.136059 -0.098791 0.037414 0.061378 8.942700 13.125186 -0.349443 -0.540714 7.483465 0.273651 6.219450 -0.000046 109 O 5.948592 5.057307 7.065234 -0.465725 29.624771 0.48849536E+03 0.11411274E+05 7.460148 6.832075 0.710652 2.324265 0.994545 25.549193 65.191318 0.731739 0.358324 -1.144908 0.027645 -0.010858 0.002996 0.029852 0.022179 0.002568 -0.065767 0.066097 -0.090605 -0.092170 0.030963 0.061206 7.679653 8.722630 -2.441187 2.392042 6.608748 -1.125790 7.707580 -0.000070 110 O 9.884509 8.343492 12.384035 -0.528496 41.315945 0.56540650E+03 0.13778758E+05 9.548246 7.397388 0.276905 2.134332 0.997930 27.727582 73.634299 0.692516 0.362934 -1.134704 0.028749 -0.002951 -0.010345 0.030696 -0.010313 -0.017658 -0.050948 0.138263 -0.014661 -0.097229 0.021766 0.075463 11.244889 9.534364 1.204414 -5.566457 6.336194 -0.130462 17.864110 -0.020524 111 O 10.992726 9.704133 11.044397 -0.678610 47.604398 0.69358211E+03 0.17793601E+05 10.500555 8.236126 0.132067 2.055799 0.997352 30.058240 81.982772 0.650970 0.366758 -1.131389 0.020091 -0.109458 0.015653 0.112382 -0.001022 0.038311 -0.067234 0.073084 -0.129827 -0.103201 0.024374 0.078826 11.971377 8.791166 4.603310 -1.124154 19.107031 -2.782430 8.015934 -0.006092 112 O 10.692361 3.390660 11.102700 -0.659564 32.902509 0.56298259E+03 0.13692667E+05 8.062290 7.306847 0.527916 2.189950 0.997726 29.104375 76.988394 0.708136 0.355628 -1.141510 0.034216 0.086566 0.007179 0.093360 -0.039102 0.012147 -0.022150 0.098531 0.135146 -0.087624 0.024897 0.062727 8.448581 6.438470 -0.677322 1.692055 9.317960 -2.466017 9.589314 0.000054 113 O 9.916443 2.956725 9.140282 -0.624175 37.348851 0.61739219E+03 0.15364240E+05 8.915069 7.759512 0.230448 2.119059 0.994355 28.515430 76.265922 0.673003 0.365712 -1.133715 0.010339 0.043984 -0.047923 0.065865 0.022625 -0.002269 0.070378 0.071500 -0.025705 -0.093954 0.033460 0.060494 9.692366 8.016404 1.923105 2.112356 13.646234 1.420564 7.414460 -0.000039 114 O 9.555630 5.406586 5.632841 -0.453383 27.473013 0.45663503E+03 0.10488832E+05 7.058338 6.585426 0.762106 2.348200 0.995007 25.204526 63.775838 0.748718 0.356147 -1.146635 0.004934 0.023818 0.016015 0.029123 -0.015390 -0.027622 -0.001598 0.021409 -0.209662 -0.076400 0.018140 0.058260 7.110172 5.739014 1.884435 -0.023554 9.587992 -0.934594 6.003510 -0.000019 115 O 3.351708 11.659784 10.743608 -0.657724 33.140721 0.56493653E+03 0.13738206E+05 8.079692 7.313056 0.559807 2.200383 0.997621 29.057564 76.605746 0.709490 0.355001 -1.143169 0.074767 -0.006103 -0.007390 0.075379 0.023194 -0.008702 0.016797 -0.147883 0.138959 -0.101503 0.035092 0.066411 8.363139 8.133586 -0.130917 -1.574899 6.633767 0.817464 10.322064 -0.000127 116 O 2.420665 11.461348 8.803716 -0.614454 33.204332 0.52566348E+03 0.12532088E+05 8.103093 7.027815 0.627443 2.242978 0.998890 27.805776 72.151171 0.729166 0.352342 -1.147410 0.043777 -0.009815 -0.052882 0.069349 0.005193 0.064193 -0.021059 -0.020927 -0.131834 -0.089581 0.033366 0.056214 8.945464 14.397708 -1.019230 0.803988 6.311007 0.081037 6.127675 -0.000108 117 O 8.590690 11.724320 10.719756 -0.690507 33.144122 0.58365664E+03 0.14293985E+05 8.000345 7.374939 0.646838 2.214492 0.999200 29.636574 78.129444 0.715681 0.349455 -1.148931 -0.084435 -0.016622 -0.018206 0.087960 -0.006229 0.004661 0.014932 -0.129405 0.165554 -0.092791 0.029183 0.063608 8.189141 7.367084 0.428758 1.323149 6.951467 1.193371 10.248873 0.000244 118 O 9.547063 11.132466 8.859369 -0.600179 33.933083 0.57096282E+03 0.13934664E+05 8.330850 7.443197 0.345854 2.159804 0.995903 28.046580 74.299888 0.689723 0.363867 -1.135079 -0.035931 -0.005733 -0.048682 0.060777 -0.009754 -0.064939 -0.036215 -0.034422 -0.136061 -0.098787 0.037412 0.061375 8.942611 13.125084 -0.349430 -0.540706 7.483370 0.273653 6.219380 -0.000050 119 O 7.492585 8.119331 6.185392 -0.465739 29.624709 0.48849415E+03 0.11411239E+05 7.460143 6.832071 0.710653 2.324266 0.994545 25.549158 65.191220 0.731739 0.358325 -1.144908 -0.027639 0.010863 -0.003000 0.029848 0.022181 0.002566 -0.065766 0.066098 -0.090606 -0.092169 0.030961 0.061208 7.679646 8.722620 -2.441187 2.392035 6.608749 -1.125786 7.707570 -0.000069 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.114165 The total net atomic charge of the unit cell is -0.000001 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= 1476 The rms potential error without charges in kcal/mol is= 9.48337 The rms potential error with partial charges in kcal/mol is= 3.57144 The RRMSE value at monopole order= 0.37660 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.56581 The RRMSE value at monopole order with cloud penetration is= 0.37601 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.72803 The RRMSE value at dipole order= 0.07677 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71703 The RRMSE value at dipole order with cloud penetration= 0.07561 ****************************************************** 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.