52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.666100 0.000000 0.000000 }, { 0.000000 11.737000 0.000000 }, { -1.977423 0.000000 12.155206 }] Eu 6.275970 0.182862 8.132684 1.245623 Eu 5.257045 6.051362 10.100125 1.245621 Eu 1.412707 11.554138 4.022522 1.245626 Eu 2.431632 5.685638 2.055081 1.245625 C 5.185344 9.272230 9.658527 0.502851 C 6.316605 8.756976 8.717714 0.513370 C -0.473850 0.004695 6.650113 0.511449 C 3.892471 10.969400 6.078819 0.512738 C 6.347672 3.403730 8.574282 0.502852 C 5.216410 2.888476 9.515095 0.513370 C 2.340766 5.873195 11.582696 0.511450 C 9.617967 5.100900 -0.001216 0.512736 C 2.503333 2.464770 2.496679 0.502852 C 1.372072 2.980024 3.437492 0.513370 C 8.162527 -0.004695 5.505093 0.511450 C 3.796206 0.767600 6.076387 0.512738 C 1.341005 8.333270 3.580924 0.502852 C 2.472267 8.848524 2.640111 0.513369 C 5.347911 5.863805 0.572510 0.511450 C 0.048133 6.636100 0.001216 0.512737 O 5.030641 10.505789 9.724165 -0.391181 O 4.519863 8.397824 10.261425 -0.409725 O 7.036786 9.620819 8.170729 -0.420334 O 6.412039 7.523417 8.576713 -0.399604 O -0.941473 0.164318 7.813366 -0.394416 O 0.723522 11.589114 6.348664 -0.423541 O 4.693729 10.456493 6.893217 -0.426616 O 3.163292 10.352034 5.272928 -0.420609 O 6.502375 4.637289 8.508644 -0.391180 O 7.013152 2.529324 7.971384 -0.409728 O 4.496230 3.752319 10.062080 -0.420335 O 5.120976 1.654917 9.656096 -0.399605 O 2.808389 6.032818 10.419443 -0.394420 O 1.143393 5.720614 11.884145 -0.423540 O 6.839286 4.587993 11.339592 -0.426615 O 0.681047 4.483534 0.804675 -0.420610 O 2.658036 1.231211 2.431041 -0.391182 O 3.168814 3.339176 1.893781 -0.409727 O 0.651891 2.116181 3.984477 -0.420336 O 1.276638 4.213583 3.578493 -0.399605 O 8.630150 11.572682 4.341840 -0.394417 O 6.965155 0.147886 5.806542 -0.423541 O 2.994948 1.280507 5.261989 -0.426616 O 4.525385 1.384966 6.882278 -0.420609 O 1.186302 7.099711 3.646562 -0.391183 O 0.675525 9.207677 4.183822 -0.409729 O 3.192447 7.984681 2.093126 -0.420336 O 2.567701 10.082083 2.499110 -0.399605 O 4.880288 5.704182 1.735763 -0.394420 O 6.545284 6.016386 0.271061 -0.423540 O 0.849391 7.149007 0.815614 -0.426615 O 7.007630 7.253466 11.350531 -0.420610 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 Eu 6.275970 0.182862 8.132684 1.245623 224.303118 0.61751123E+04 0.25444828E+06 25.616151 22.477449 0.571621 1.847248 0.998843 96.953914 264.243746 0.484475 0.306818 -1.272286 0.017558 0.002944 0.032123 0.036726 0.001393 0.112566 0.004284 0.142921 0.338337 -0.127930 -0.058765 0.186696 29.078347 26.721118 -0.091232 -1.758322 36.382398 0.821140 24.131525 0.060814 2 Eu 5.257045 6.051362 10.100125 1.245621 224.303584 0.61751276E+04 0.25444908E+06 25.616192 22.477481 0.571620 1.847247 0.998843 96.953963 264.244000 0.484474 0.306818 -1.272286 -0.017555 0.002945 -0.032124 0.036726 -0.001393 0.112569 -0.004284 0.142920 0.338335 -0.127930 -0.058768 0.186697 29.078396 26.721188 0.091243 -1.758347 36.382446 -0.821153 24.131555 0.060817 3 Eu 1.412707 11.554138 4.022522 1.245626 224.302912 0.61751038E+04 0.25444783E+06 25.616130 22.477429 0.571625 1.847249 0.998843 96.953885 264.243584 0.484475 0.306818 -1.272286 -0.017557 -0.002943 -0.032123 0.036726 0.001393 0.112566 0.004284 0.142922 0.338340 -0.127931 -0.058765 0.186696 29.078325 26.721089 -0.091226 -1.758322 36.382379 0.821139 24.131507 0.060817 4 Eu 2.431632 5.685638 2.055081 1.245625 224.303274 0.61751160E+04 0.25444847E+06 25.616161 22.477455 0.571625 1.847249 0.998843 96.953921 264.243772 0.484475 0.306818 -1.272286 0.017554 -0.002945 0.032125 0.036727 -0.001393 0.112569 -0.004284 0.142922 0.338336 -0.127931 -0.058768 0.186699 29.078362 26.721147 0.091234 -1.758347 36.382409 -0.821150 24.131531 0.060819 5 C 5.185344 9.272230 9.658527 0.502851 25.152158 0.27927064E+03 0.58868975E+04 7.676385 5.836048 0.099829 2.085686 0.999220 22.556798 61.710901 0.635333 0.457345 -1.037964 -0.074375 0.032102 0.061144 0.101493 -0.007901 0.086483 0.013464 0.114114 0.166647 -0.089821 -0.040189 0.130010 8.879082 6.645575 0.515200 -2.163241 12.898657 -2.606688 7.093015 0.067385 6 C 6.316605 8.756976 8.717714 0.513370 25.085404 0.27856455E+03 0.58736508E+04 7.690451 5.844587 0.032596 2.065339 0.999133 22.534811 61.843242 0.631700 0.459847 -1.035605 0.073359 -0.032198 -0.059952 0.100063 -0.018232 0.082761 0.001051 0.103923 0.177403 -0.087183 -0.038900 0.126083 8.898608 6.834921 0.770320 -2.161788 12.949810 -2.400998 6.911094 0.070981 7 C -0.473850 0.004695 6.650113 0.511449 24.593598 0.26949335E+03 0.56335490E+04 7.600861 5.753477 0.315160 2.168678 0.999592 22.135447 60.415735 0.636104 0.460621 -1.035536 0.064502 -0.000551 0.071933 0.096619 0.019835 0.016520 -0.019468 -0.203506 -0.187664 -0.086976 -0.049571 0.136548 8.842450 12.874943 -0.729235 -2.552259 4.349691 0.516134 9.302717 0.062848 8 C 3.892471 10.969400 6.078819 0.512738 24.578417 0.26390611E+03 0.54927554E+04 7.570422 5.673183 0.200045 2.127723 0.999529 22.179331 60.577253 0.643472 0.457336 -1.036480 0.007658 -0.097411 0.000672 0.097714 0.003596 -0.110562 -0.007226 0.085312 0.063116 -0.084359 -0.053231 0.137590 8.805587 9.409795 -0.072342 4.700457 8.466784 0.118845 8.540183 0.056349 9 C 6.347672 3.403730 8.574282 0.502852 25.152103 0.27926994E+03 0.58868784E+04 7.676372 5.836039 0.099830 2.085686 0.999220 22.556761 61.710751 0.635333 0.457345 -1.037965 0.074374 0.032101 -0.061144 0.101492 0.007902 0.086481 -0.013465 0.114114 0.166647 -0.089821 -0.040187 0.130008 8.879066 6.645561 -0.515199 -2.163233 12.898638 2.606684 7.093001 0.067387 10 C 5.216410 2.888476 9.515095 0.513370 25.085339 0.27856370E+03 0.58736274E+04 7.690435 5.844577 0.032599 2.065341 0.999133 22.534764 61.843049 0.631701 0.459847 -1.035605 -0.073359 -0.032197 0.059952 0.100062 0.018233 0.082760 -0.001051 0.103924 0.177403 -0.087184 -0.038898 0.126082 8.898590 6.834904 -0.770319 -2.161780 12.949788 2.400994 6.911078 0.070981 11 C 2.340766 5.873195 11.582696 0.511450 24.593697 0.26949460E+03 0.56335819E+04 7.600879 5.753489 0.315158 2.168676 0.999592 22.135514 60.415967 0.636104 0.460621 -1.035536 -0.064505 -0.000551 -0.071935 0.096622 -0.019835 0.016517 0.019468 -0.203512 -0.187671 -0.086976 -0.049576 0.136552 8.842472 12.874967 0.729237 -2.552266 4.349699 -0.516137 9.302749 0.062852 12 C 9.617967 5.100900 -0.001216 0.512736 24.578312 0.26390490E+03 0.54927243E+04 7.570410 5.673176 0.200040 2.127723 0.999529 22.179250 60.577013 0.643472 0.457337 -1.036480 -0.007658 -0.097406 -0.000672 0.097708 -0.003595 -0.110559 0.007226 0.085303 0.063108 -0.084360 -0.053225 0.137585 8.805572 9.409783 0.072343 4.700449 8.466767 -0.118844 8.540167 0.056348 13 C 2.503333 2.464770 2.496679 0.502852 25.152210 0.27927131E+03 0.58869145E+04 7.676389 5.836051 0.099829 2.085685 0.999220 22.556832 61.710988 0.635333 0.457344 -1.037965 0.074376 -0.032102 -0.061145 0.101495 -0.007901 0.086485 0.013464 0.114113 0.166648 -0.089820 -0.040191 0.130012 8.879088 6.645578 0.515200 -2.163242 12.898667 -2.606689 7.093019 0.067386 14 C 1.372072 2.980024 3.437492 0.513370 25.085455 0.27856524E+03 0.58736681E+04 7.690455 5.844591 0.032598 2.065339 0.999133 22.534842 61.843313 0.631700 0.459846 -1.035606 -0.073360 0.032199 0.059953 0.100065 -0.018231 0.082763 0.001051 0.103923 0.177404 -0.087183 -0.038902 0.126085 8.898614 6.834924 0.770319 -2.161789 12.949820 -2.400998 6.911097 0.070982 15 C 8.162527 -0.004695 5.505093 0.511450 24.593592 0.26949330E+03 0.56335474E+04 7.600859 5.753476 0.315159 2.168677 0.999592 22.135443 60.415711 0.636104 0.460621 -1.035536 -0.064502 0.000551 -0.071933 0.096619 0.019835 0.016520 -0.019468 -0.203505 -0.187663 -0.086976 -0.049571 0.136548 8.842447 12.874938 -0.729235 -2.552257 4.349689 0.516134 9.302713 0.062848 16 C 3.796206 0.767600 6.076387 0.512738 24.578406 0.26390599E+03 0.54927521E+04 7.570419 5.673181 0.200045 2.127724 0.999529 22.179324 60.577224 0.643473 0.457336 -1.036480 -0.007659 0.097411 -0.000672 0.097714 0.003596 -0.110562 -0.007226 0.085312 0.063116 -0.084359 -0.053231 0.137590 8.805584 9.409790 -0.072342 4.700454 8.466782 0.118845 8.540180 0.056349 17 C 1.341005 8.333270 3.580924 0.502852 25.152121 0.27927012E+03 0.58868831E+04 7.676374 5.836040 0.099831 2.085687 0.999220 22.556771 61.710784 0.635334 0.457344 -1.037965 -0.074375 -0.032101 0.061144 0.101493 0.007902 0.086482 -0.013464 0.114114 0.166648 -0.089821 -0.040188 0.130009 8.879071 6.645561 -0.515199 -2.163233 12.898648 2.606686 7.093003 0.067387 18 C 2.472267 8.848524 2.640111 0.513369 25.085355 0.27856389E+03 0.58736325E+04 7.690438 5.844578 0.032601 2.065341 0.999133 22.534777 61.843090 0.631701 0.459846 -1.035605 0.073359 0.032198 -0.059952 0.100063 0.018232 0.082761 -0.001051 0.103923 0.177404 -0.087184 -0.038899 0.126083 8.898593 6.834906 -0.770319 -2.161781 12.949791 2.400996 6.911081 0.070981 19 C 5.347911 5.863805 0.572510 0.511450 24.593706 0.26949475E+03 0.56335856E+04 7.600879 5.753489 0.315156 2.168675 0.999592 22.135518 60.415968 0.636104 0.460621 -1.035536 0.064505 0.000551 0.071935 0.096622 -0.019835 0.016517 0.019468 -0.203512 -0.187670 -0.086976 -0.049576 0.136552 8.842471 12.874966 0.729237 -2.552265 4.349699 -0.516137 9.302749 0.062853 20 C 0.048133 6.636100 0.001216 0.512737 24.578303 0.26390476E+03 0.54927210E+04 7.570409 5.673175 0.200040 2.127724 0.999529 22.179246 60.577010 0.643472 0.457337 -1.036479 0.007658 0.097405 0.000672 0.097708 -0.003595 -0.110559 0.007226 0.085303 0.063107 -0.084360 -0.053225 0.137585 8.805572 9.409784 0.072342 4.700449 8.466766 -0.118844 8.540167 0.056348 21 O 5.030641 10.505789 9.724165 -0.391181 26.076618 0.34768444E+03 0.74759011E+04 6.875959 5.682522 0.644631 2.304854 0.998639 24.451135 60.274025 0.817899 0.348280 -1.150626 -0.055667 -0.024719 0.042511 0.074276 -0.001010 0.012709 -0.003331 -0.050063 -0.015364 -0.029191 0.001150 0.028041 7.770433 4.751109 -0.404359 -0.258174 12.978431 -1.210808 5.581760 0.221990 22 O 4.519863 8.397824 10.261425 -0.409725 28.587787 0.37897042E+03 0.83277757E+04 7.349331 5.957568 0.558281 2.266765 0.998610 24.975580 62.282316 0.793631 0.351208 -1.147982 -0.025589 0.065178 0.022989 0.073699 0.014782 0.013710 -0.018136 -0.001614 -0.001800 -0.031137 0.012538 0.018599 8.473262 7.015659 2.541699 -2.091254 11.124177 -3.836215 7.279948 0.214432 23 O 7.036786 9.620819 8.170729 -0.420334 29.408322 0.39084463E+03 0.86572352E+04 7.500190 6.060219 0.535399 2.257368 0.998588 25.122044 62.945090 0.784743 0.352374 -1.146762 0.020555 -0.066909 -0.025218 0.074399 0.015290 0.015056 -0.017237 -0.001782 0.013355 -0.031871 0.012558 0.019313 8.657420 7.593872 2.832987 -2.119407 11.168521 -3.797404 7.209868 0.204017 24 O 6.412039 7.523417 8.576713 -0.399604 26.829196 0.35627298E+03 0.77097606E+04 7.024186 5.761782 0.606163 2.292710 0.998461 24.562096 60.801194 0.810002 0.349432 -1.149332 0.059711 0.024898 -0.040943 0.076561 0.000335 0.014026 -0.002665 -0.040975 -0.028565 -0.027061 0.001595 0.025466 7.986951 4.808172 -0.195678 -0.265213 13.510124 -1.184993 5.642557 0.216235 25 O -0.941473 0.164318 7.813366 -0.394416 24.259490 0.33750163E+03 0.71973329E+04 6.509638 5.569032 0.670813 2.312186 0.998544 24.419677 59.788750 0.833481 0.344600 -1.154630 0.064226 -0.004142 -0.001676 0.064381 -0.001302 -0.031925 0.003193 -0.017225 0.050356 -0.036238 -0.000094 0.036332 7.144361 7.572302 -0.342439 -2.918293 4.774179 0.604687 9.086602 0.240711 26 O 0.723522 11.589114 6.348664 -0.423541 31.219000 0.41095857E+03 0.92223109E+04 7.852616 6.254157 0.506576 2.250263 0.998144 25.233025 63.741487 0.764704 0.356920 -1.142519 -0.011332 0.001384 0.064364 0.065369 -0.001711 -0.023303 -0.002966 -0.019063 -0.099954 -0.044115 0.017747 0.026368 9.231796 15.770362 -0.824892 -3.197450 5.092160 0.262450 6.832867 0.177713 27 O 4.693729 10.456493 6.893217 -0.426616 31.890274 0.43217560E+03 0.98144257E+04 7.957667 6.417050 0.501738 2.241503 0.998681 25.498326 64.648362 0.754848 0.357307 -1.143005 -0.029758 -0.042262 -0.040632 0.065747 -0.011296 -0.003179 -0.008827 0.049757 0.033913 -0.034850 0.013008 0.021842 9.195724 10.274020 -2.006636 5.026297 7.083334 -2.571900 10.229819 0.204893 28 O 3.163292 10.352034 5.272928 -0.420609 30.780725 0.41692721E+03 0.93842996E+04 7.758663 6.294096 0.526140 2.253315 0.998562 25.294634 63.865090 0.763707 0.356318 -1.143700 0.039043 -0.034109 0.040873 0.066018 0.013210 -0.003349 0.010053 0.049603 0.043385 -0.037480 0.016466 0.021014 8.894187 9.604626 2.146323 4.557847 7.365128 2.809976 9.712808 0.200726 29 O 6.502375 4.637289 8.508644 -0.391180 26.076543 0.34768318E+03 0.74758682E+04 6.875954 5.682519 0.644629 2.304854 0.998639 24.451060 60.273844 0.817897 0.348281 -1.150625 0.055668 -0.024719 -0.042512 0.074278 0.001011 0.012703 0.003330 -0.050057 -0.015360 -0.029184 0.001147 0.028037 7.770427 4.751107 0.404358 -0.258174 12.978420 1.210807 5.581755 0.221992 30 O 7.013152 2.529324 7.971384 -0.409728 28.587691 0.37896893E+03 0.83277337E+04 7.349308 5.957552 0.558279 2.266764 0.998610 24.975577 62.282246 0.793633 0.351207 -1.147982 0.025589 0.065178 -0.022989 0.073698 -0.014783 0.013711 0.018137 -0.001615 -0.001802 -0.031138 0.012539 0.018600 8.473233 7.015634 -2.541686 -2.091242 11.124142 3.836200 7.279924 0.214427 31 O 4.496230 3.752319 10.062080 -0.420335 29.408201 0.39084264E+03 0.86571789E+04 7.500163 6.060199 0.535404 2.257370 0.998588 25.122018 62.944949 0.784745 0.352373 -1.146763 -0.020556 -0.066909 0.025217 0.074399 -0.015291 0.015056 0.017238 -0.001782 0.013350 -0.031872 0.012558 0.019313 8.657388 7.593840 -2.832975 -2.119396 11.168483 3.797388 7.209841 0.204014 32 O 5.120976 1.654917 9.656096 -0.399605 26.829088 0.35627124E+03 0.77097142E+04 7.024173 5.761773 0.606157 2.292708 0.998461 24.562026 60.801002 0.810001 0.349432 -1.149331 -0.059713 0.024898 0.040944 0.076563 -0.000334 0.014022 0.002665 -0.040967 -0.028561 -0.027054 0.001592 0.025462 7.986936 4.808163 0.195678 -0.265211 13.510097 1.184990 5.642547 0.216234 33 O 2.808389 6.032818 10.419443 -0.394420 24.259768 0.33750625E+03 0.71974576E+04 6.509692 5.569073 0.670806 2.312181 0.998544 24.419797 59.789189 0.833477 0.344600 -1.154629 -0.064226 -0.004142 0.001677 0.064381 0.001301 -0.031928 -0.003192 -0.017237 0.050352 -0.036244 -0.000087 0.036331 7.144423 7.572371 0.342444 -2.918324 4.774214 -0.604694 9.086683 0.240699 34 O 1.143393 5.720614 11.884145 -0.423540 31.219079 0.41096008E+03 0.92223481E+04 7.852602 6.254146 0.506587 2.250265 0.998144 25.233152 63.741709 0.764710 0.356917 -1.142521 0.011335 0.001384 -0.064361 0.065366 0.001711 -0.023312 0.002968 -0.019067 -0.099991 -0.044131 0.017755 0.026376 9.231780 15.770334 0.824891 -3.197443 5.092152 -0.262449 6.832856 0.177722 35 O 6.839286 4.587993 11.339592 -0.426615 31.890017 0.43217150E+03 0.98143121E+04 7.957643 6.417034 0.501729 2.241502 0.998681 25.498163 64.647938 0.754846 0.357309 -1.143004 0.029758 -0.042266 0.040632 0.065749 0.011294 -0.003177 0.008822 0.049733 0.033892 -0.034834 0.013000 0.021834 9.195694 10.273987 2.006628 5.026275 7.083313 2.571888 10.229781 0.204884 36 O 0.681047 4.483534 0.804675 -0.420610 30.780568 0.41692483E+03 0.93842343E+04 7.758651 6.294089 0.526139 2.253317 0.998562 25.294521 63.864804 0.763705 0.356319 -1.143699 -0.039042 -0.034113 -0.040871 0.066018 -0.013206 -0.003347 -0.010050 0.049590 0.043373 -0.037470 0.016462 0.021008 8.894172 9.604612 -2.146318 4.557835 7.365116 -2.809969 9.712786 0.200725 37 O 2.658036 1.231211 2.431041 -0.391182 26.076665 0.34768518E+03 0.74759203E+04 6.875962 5.682524 0.644630 2.304853 0.998639 24.451187 60.274148 0.817900 0.348279 -1.150627 0.055666 0.024720 -0.042510 0.074276 -0.001010 0.012712 -0.003331 -0.050065 -0.015366 -0.029195 0.001152 0.028042 7.770436 4.751110 -0.404359 -0.258174 12.978438 -1.210809 5.581761 0.221987 38 O 3.168814 3.339176 1.893781 -0.409727 28.587813 0.37897089E+03 0.83277868E+04 7.349323 5.957562 0.558282 2.266764 0.998610 24.975650 62.282449 0.793633 0.351207 -1.147983 0.025588 -0.065178 -0.022987 0.073697 0.014786 0.013714 -0.018139 -0.001615 -0.001797 -0.031144 0.012542 0.018602 8.473252 7.015651 2.541696 -2.091251 11.124164 -3.836210 7.279940 0.214428 39 O 0.651891 2.116181 3.984477 -0.420336 29.408300 0.39084436E+03 0.86572253E+04 7.500172 6.060206 0.535403 2.257368 0.998588 25.122097 62.945154 0.784746 0.352373 -1.146763 -0.020554 0.066908 0.025216 0.074398 0.015293 0.015060 -0.017240 -0.001781 0.013355 -0.031877 0.012561 0.019317 8.657398 7.593854 2.832979 -2.119400 11.168492 -3.797392 7.209850 0.204014 40 O 1.276638 4.213583 3.578493 -0.399605 26.829219 0.35627334E+03 0.77097694E+04 7.024183 5.761780 0.606164 2.292709 0.998461 24.562140 60.801282 0.810003 0.349431 -1.149333 -0.059710 -0.024899 0.040943 0.076560 0.000336 0.014030 -0.002665 -0.040977 -0.028565 -0.027065 0.001598 0.025468 7.986948 4.808169 -0.195679 -0.265213 13.510119 -1.184991 5.642554 0.216233 41 O 8.630150 11.572682 4.341840 -0.394417 24.259477 0.33750145E+03 0.71973277E+04 6.509634 5.569028 0.670813 2.312185 0.998544 24.419686 59.788757 0.833482 0.344599 -1.154630 -0.064226 0.004142 0.001676 0.064381 -0.001302 -0.031926 0.003192 -0.017226 0.050357 -0.036239 -0.000094 0.036332 7.144356 7.572295 -0.342439 -2.918289 4.774176 0.604687 9.086595 0.240711 42 O 6.965155 0.147886 5.806542 -0.423541 31.218968 0.41095810E+03 0.92222975E+04 7.852609 6.254152 0.506576 2.250263 0.998144 25.233020 63.741459 0.764705 0.356920 -1.142519 0.011332 -0.001384 -0.064364 0.065369 -0.001711 -0.023303 -0.002967 -0.019063 -0.099953 -0.044114 0.017746 0.026368 9.231788 15.770347 -0.824892 -3.197445 5.092156 0.262449 6.832861 0.177713 43 O 2.994948 1.280507 5.261989 -0.426616 31.890248 0.43217522E+03 0.98144148E+04 7.957662 6.417047 0.501738 2.241503 0.998681 25.498320 64.648335 0.754848 0.357307 -1.143005 0.029758 0.042262 0.040632 0.065747 -0.011296 -0.003179 -0.008827 0.049756 0.033913 -0.034850 0.013008 0.021842 9.195718 10.274011 -2.006635 5.026292 7.083331 -2.571898 10.229812 0.204895 44 O 4.525385 1.384966 6.882278 -0.420609 30.780710 0.41692702E+03 0.93842942E+04 7.758660 6.294094 0.526139 2.253315 0.998562 25.294635 63.865085 0.763707 0.356318 -1.143700 -0.039043 0.034109 -0.040873 0.066018 0.013210 -0.003349 0.010053 0.049603 0.043386 -0.037481 0.016466 0.021014 8.894182 9.604620 2.146321 4.557843 7.365125 2.809974 9.712802 0.200726 45 O 1.186302 7.099711 3.646562 -0.391183 26.076651 0.34768487E+03 0.74759136E+04 6.875971 5.682531 0.644626 2.304852 0.998639 24.451119 60.274025 0.817897 0.348280 -1.150625 -0.055668 0.024719 0.042512 0.074278 0.001010 0.012706 0.003330 -0.050060 -0.015362 -0.029188 0.001149 0.028039 7.770448 4.751117 0.404359 -0.258175 12.978458 1.210812 5.581769 0.221988 46 O 0.675525 9.207677 4.183822 -0.409729 28.587800 0.37897062E+03 0.83277805E+04 7.349330 5.957567 0.558275 2.266762 0.998610 24.975605 62.282367 0.793631 0.351207 -1.147982 -0.025588 -0.065178 0.022989 0.073698 -0.014783 0.013712 0.018137 -0.001616 -0.001800 -0.031139 0.012539 0.018600 8.473261 7.015653 -2.541695 -2.091248 11.124185 3.836216 7.279945 0.214424 47 O 3.192447 7.984681 2.093126 -0.420336 29.408245 0.39084332E+03 0.86571978E+04 7.500171 6.060205 0.535402 2.257369 0.998588 25.122034 62.945009 0.784744 0.352373 -1.146763 0.020555 0.066909 -0.025217 0.074399 -0.015291 0.015057 0.017238 -0.001782 0.013352 -0.031873 0.012559 0.019314 8.657398 7.593849 -2.832978 -2.119399 11.168495 3.797394 7.209850 0.204014 48 O 2.567701 10.082083 2.499110 -0.399605 26.829130 0.35627190E+03 0.77097315E+04 7.024177 5.761775 0.606159 2.292708 0.998461 24.562059 60.801084 0.810002 0.349432 -1.149332 0.059712 -0.024898 -0.040944 0.076562 -0.000335 0.014025 0.002665 -0.040971 -0.028562 -0.027058 0.001594 0.025464 7.986940 4.808165 0.195678 -0.265212 13.510104 1.184991 5.642550 0.216233 49 O 4.880288 5.704182 1.735763 -0.394420 24.259715 0.33750539E+03 0.71974340E+04 6.509678 5.569063 0.670806 2.312181 0.998544 24.419795 59.789144 0.833478 0.344600 -1.154630 0.064226 0.004142 -0.001676 0.064381 0.001301 -0.031928 -0.003192 -0.017237 0.050353 -0.036245 -0.000087 0.036332 7.144407 7.572352 0.342442 -2.918316 4.774205 -0.604692 9.086663 0.240699 50 O 6.545284 6.016386 0.271061 -0.423540 31.219054 0.41095975E+03 0.92223386E+04 7.852596 6.254143 0.506585 2.250264 0.998144 25.233151 63.741692 0.764710 0.356917 -1.142522 -0.011335 -0.001384 0.064360 0.065366 0.001711 -0.023312 0.002968 -0.019067 -0.099990 -0.044131 0.017755 0.026376 9.231772 15.770319 0.824891 -3.197438 5.092148 -0.262449 6.832850 0.177722 51 O 0.849391 7.149007 0.815614 -0.426615 31.890058 0.43217212E+03 0.98143298E+04 7.957651 6.417040 0.501729 2.241502 0.998681 25.498171 64.647978 0.754846 0.357309 -1.143004 -0.029758 0.042266 -0.040632 0.065749 0.011294 -0.003177 0.008823 0.049733 0.033891 -0.034834 0.013000 0.021834 9.195705 10.274000 2.006630 5.026283 7.083319 2.571891 10.229795 0.204885 52 O 7.007630 7.253466 11.350531 -0.420610 30.780607 0.41692541E+03 0.93842514E+04 7.758660 6.294095 0.526137 2.253316 0.998562 25.294523 63.864836 0.763704 0.356319 -1.143699 0.039042 0.034113 0.040872 0.066019 -0.013206 -0.003347 -0.010050 0.049589 0.043372 -0.037470 0.016461 0.021008 8.894183 9.604626 -2.146321 4.557844 7.365124 -2.809973 9.712800 0.200725 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.996342 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= 97480 The rms potential error without charges in kcal/mol is= 5.29567 The rms potential error with partial charges in kcal/mol is= 1.33849 The RRMSE value at monopole order= 0.25275 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.34766 The RRMSE value at monopole order with cloud penetration is= 0.25448 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58199 The RRMSE value at dipole order= 0.10990 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56535 The RRMSE value at dipole order with cloud penetration= 0.10676 ****************************************************** 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.