72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.099700 0.000000 0.000000 }, { 0.000000 7.652800 0.000000 }, { -0.631517 0.000000 22.524149 }] Ce 2.785810 3.839486 19.233596 1.916184 Ce 2.366615 0.013086 14.552627 1.915995 Ce 2.682373 3.813314 3.290553 1.916125 Ce 3.101568 -0.013086 7.971522 1.916156 H 2.125796 0.956600 19.904590 0.448294 H 1.373587 1.744838 16.710666 0.377260 H 0.215564 0.492840 19.701873 0.107630 H -0.242559 7.484438 17.571089 0.109681 H 3.026628 4.783000 13.881633 0.448296 H 3.778838 5.571238 17.075557 0.377271 H 4.936860 4.319240 14.084350 0.107649 H 5.394983 3.658038 16.215135 0.109677 H 3.342387 6.696200 2.619559 0.448299 H 4.094596 5.907962 5.813483 0.377229 H 5.252619 7.159960 2.822276 0.107614 H 5.710742 0.168362 4.953060 0.109679 H 2.441555 2.869800 8.642516 0.448314 H 1.689345 2.081562 5.448592 0.377258 H 0.531323 3.333560 8.439799 0.107640 H 0.073200 3.994762 6.309014 0.109681 C -0.245078 2.339461 18.922763 0.628501 C 0.579417 1.066035 18.994615 0.051739 C 0.624446 0.271674 17.693170 0.059810 C 1.704518 6.842368 17.765022 0.608351 C 3.549795 3.246318 0.029957 0.508797 C 5.397502 6.165861 14.863461 0.628442 C 4.573007 4.892435 14.791609 0.051712 C 4.527979 4.098074 16.093054 0.059833 C 3.447907 3.015968 16.021202 0.608274 C 2.234146 7.072718 11.232117 0.508792 C 5.713261 5.313339 3.601386 0.628552 C 4.888766 6.586765 3.529534 0.051726 C 4.843737 7.381126 4.830979 0.059853 C 3.763665 0.810432 4.759127 0.608211 C 2.549905 4.406482 -0.029957 0.508890 C 0.070681 1.486939 7.660688 0.628605 C 0.895176 2.760365 7.732540 0.051839 C 0.940204 3.554726 6.431095 0.059806 C 2.020276 4.636832 6.502947 0.608503 C 3.234037 0.580082 11.292032 0.508982 O 4.635285 2.213955 18.770725 -0.608572 O 0.354282 3.423097 19.040114 -0.600014 O 1.897245 1.423421 19.332252 -0.605875 O 0.879788 1.073688 16.548492 -0.591389 O 1.613340 6.021223 18.689187 -0.582583 O 2.644412 6.872214 16.875543 -0.629858 O 3.432686 2.826944 21.480830 -0.612111 O 3.769256 2.816996 1.165850 -0.585663 O 0.517139 6.040355 15.015499 -0.608531 O 4.798142 7.249497 14.746110 -0.599850 O 3.255179 5.249821 14.453972 -0.605851 O 4.272636 4.900088 17.237731 -0.591564 O 3.539085 2.194823 15.097036 -0.582397 O 2.508013 3.045814 16.910681 -0.629773 O 1.719738 6.653344 12.305393 -0.612085 O 2.014686 6.643396 10.096225 -0.585724 O 0.832898 5.438845 3.753424 -0.608571 O 5.113901 4.229703 3.484035 -0.600105 O 3.570938 6.229379 3.191897 -0.605859 O 4.588395 6.579112 5.975657 -0.591392 O 3.854843 1.631577 3.834962 -0.582692 O 2.823771 0.780586 5.648606 -0.629576 O 2.035497 4.825856 1.043319 -0.612221 O 1.698927 4.835804 21.358299 -0.585839 O 4.951044 1.612445 7.508650 -0.608729 O 0.670041 0.403303 7.778039 -0.600298 O 2.213004 2.402979 8.070177 -0.605957 O 1.195547 2.752712 5.286418 -0.591340 O 1.929098 5.457977 7.427113 -0.582723 O 2.960170 4.606986 5.613468 -0.629622 O 3.748445 0.999456 10.218756 -0.612340 O 3.453497 1.009404 12.427924 -0.586047 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 Ce 2.785810 3.839486 19.233596 1.916184 200.762092 0.57866758E+04 0.23340969E+06 22.856968 20.866208 1.871232 2.196557 0.997449 98.133207 260.255958 0.538180 0.282156 -1.305851 -0.030435 -0.013263 0.006766 0.033882 0.008137 0.096397 0.073699 0.034050 -0.373033 -0.181957 0.048029 0.133928 24.757120 23.553937 -1.324202 -2.499535 21.208639 -0.805645 29.508783 1.026272 2 Ce 2.366615 0.013086 14.552627 1.915995 200.715596 0.57852669E+04 0.23335897E+06 22.867775 20.876297 1.866836 2.195470 0.997453 98.045124 260.099732 0.537515 0.282498 -1.305342 0.029479 -0.012546 -0.006465 0.032683 -0.008272 0.099471 -0.068209 0.041533 -0.389384 -0.184922 0.047358 0.137564 24.768645 23.563721 1.324533 -2.500578 21.218709 0.805579 29.523506 1.025439 3 Ce 2.682373 3.813314 3.290553 1.916125 200.736047 0.57858886E+04 0.23337996E+06 22.862059 20.871037 1.868983 2.196003 0.997451 98.088903 260.175886 0.537853 0.282325 -1.305600 0.029723 0.012443 -0.006587 0.032889 0.012182 0.087055 0.076546 0.030298 -0.364444 -0.175379 0.045078 0.130301 24.762573 23.558508 -1.324111 -2.499445 21.213489 -0.805539 29.515720 1.026225 4 Ce 3.101568 -0.013086 7.971522 1.916156 200.916655 0.57918065E+04 0.23363622E+06 22.845400 20.854940 1.876367 2.197716 0.997444 98.294668 260.577823 0.539194 0.281602 -1.306673 -0.030267 0.012779 0.006196 0.033433 -0.012346 0.080080 -0.081409 0.025655 -0.340524 -0.168601 0.043065 0.125536 24.745262 23.545613 1.325657 -2.497693 21.199206 0.805241 29.490968 1.027248 5 H 2.125796 0.956600 19.904590 0.448294 0.336235 0.19073959E+01 0.13368338E+02 0.878790 0.875981 -1.283704 2.496447 0.999815 1.856887 4.710917 0.579281 1.508621 -0.665927 0.010209 -0.019743 0.021786 0.031123 -0.001356 0.007362 -0.015605 0.009679 0.007086 -0.018544 0.000949 0.017595 0.878458 0.883644 -0.032146 0.100258 0.842449 -0.055503 0.909280 -0.000011 6 H 1.373587 1.744838 16.710666 0.377260 0.451826 0.27430453E+01 0.21591334E+02 1.154223 1.110242 -1.363294 2.356058 0.996975 2.777768 8.110125 0.461770 1.685131 -0.631614 0.004188 0.014957 0.004638 0.016210 0.000283 0.000862 -0.007529 -0.006624 0.030822 -0.008593 -0.005309 0.013902 1.184773 1.196275 0.273534 -0.023575 1.375767 -0.023589 0.982278 0.000054 7 H 0.215564 0.492840 19.701873 0.107630 1.206261 0.97841340E+01 0.99959056E+02 1.827900 1.794522 -0.742135 2.527693 0.999165 3.399643 9.382545 0.485735 1.234260 -0.722899 -0.017790 -0.030002 0.039362 0.052592 0.010029 0.001248 -0.004040 0.014931 0.023551 -0.017125 0.007874 0.009250 1.826653 1.693344 0.145326 -0.232839 1.850465 -0.302489 1.936151 0.000164 8 H -0.242559 7.484438 17.571089 0.109681 0.986348 0.74556600E+01 0.72541966E+02 1.696040 1.639228 -0.999299 2.411253 0.995699 3.608346 10.345463 0.465778 1.351524 -0.693283 -0.045960 -0.017222 -0.010080 0.050105 0.008396 0.001547 -0.007050 0.005482 0.008311 -0.013055 0.003694 0.009361 1.734041 2.093029 0.361993 0.151177 1.684043 0.130101 1.425052 0.000053 9 H 3.026628 4.783000 13.881633 0.448296 0.336261 0.19075673E+01 0.13369766E+02 0.878811 0.876002 -1.283731 2.496422 0.999815 1.856913 4.710937 0.579296 1.508556 -0.665938 -0.010208 -0.019739 -0.021788 0.031122 0.001356 0.007361 0.015610 0.009679 0.007097 -0.018547 0.000948 0.017599 0.878479 0.883662 0.032150 0.100265 0.842467 0.055510 0.909307 -0.000003 10 H 3.778838 5.571238 17.075557 0.377271 0.451862 0.27434658E+01 0.21596065E+02 1.154405 1.110423 -1.363674 2.355888 0.996970 2.778284 8.112627 0.461660 1.685421 -0.631569 -0.004188 0.014967 -0.004650 0.016223 -0.000282 0.000866 0.007536 -0.006624 0.030772 -0.008586 -0.005310 0.013896 1.184960 1.196464 -0.273563 -0.023593 1.375971 0.023611 0.982446 0.000056 11 H 4.936860 4.319240 14.084350 0.107649 1.206321 0.97847290E+01 0.99966426E+02 1.827937 1.794557 -0.742250 2.527637 0.999164 3.399695 9.382679 0.485740 1.234232 -0.722904 0.017792 -0.029997 -0.039366 0.052593 -0.010037 0.001249 0.004041 0.014931 0.023560 -0.017132 0.007877 0.009255 1.826689 1.693376 -0.145331 -0.232851 1.850488 0.302498 1.936202 0.000143 12 H 5.394983 3.658038 16.215135 0.109677 0.986371 0.74558753E+01 0.72544546E+02 1.696062 1.639248 -0.999323 2.411241 0.995699 3.608372 10.345554 0.465777 1.351519 -0.693284 0.045960 -0.017215 0.010083 0.050103 -0.008396 0.001549 0.007051 0.005486 0.008343 -0.013060 0.003700 0.009360 1.734064 2.093062 -0.362005 0.151179 1.684062 -0.130101 1.425069 0.000051 13 H 3.342387 6.696200 2.619559 0.448299 0.336240 0.19073991E+01 0.13368210E+02 0.878752 0.875944 -1.283705 2.496449 0.999815 1.856834 4.710575 0.579338 1.508490 -0.665950 -0.010207 0.019746 -0.021784 0.031123 -0.001357 0.007362 -0.015606 0.009675 0.007082 -0.018542 0.000947 0.017595 0.878420 0.883603 -0.032146 0.100253 0.842414 -0.055503 0.909243 -0.000011 14 H 4.094596 5.907962 5.813483 0.377229 0.451906 0.27439044E+01 0.21600968E+02 1.154611 1.110618 -1.363013 2.356160 0.996980 2.778737 8.114941 0.461541 1.685745 -0.631522 -0.004180 -0.014956 -0.004639 0.016207 0.000290 0.000861 -0.007530 -0.006639 0.030809 -0.008600 -0.005301 0.013901 1.185177 1.196683 0.273625 -0.023606 1.376228 -0.023628 0.982619 0.000049 15 H 5.252619 7.159960 2.822276 0.107614 1.206242 0.97839156E+01 0.99956247E+02 1.827891 1.794512 -0.742087 2.527723 0.999165 3.399570 9.382310 0.485733 1.234274 -0.722897 0.017789 0.030006 -0.039362 0.052594 0.010027 0.001249 -0.004039 0.014930 0.023543 -0.017122 0.007874 0.009248 1.826644 1.693331 0.145330 -0.232846 1.850448 -0.302496 1.936152 0.000146 16 H 5.710742 0.168362 4.953060 0.109679 0.986216 0.74543483E+01 0.72525696E+02 1.695873 1.639074 -0.999032 2.411395 0.995703 3.607979 10.344013 0.465806 1.351508 -0.693288 0.045962 0.017226 0.010087 0.050110 0.008391 0.001551 -0.007048 0.005493 0.008359 -0.013058 0.003706 0.009353 1.733871 2.092816 0.361953 0.151152 1.683872 0.130076 1.424924 0.000042 17 H 2.441555 2.869800 8.642516 0.448314 0.336157 0.19068454E+01 0.13363678E+02 0.878703 0.875896 -1.283812 2.496459 0.999815 1.856731 4.710567 0.579262 1.508762 -0.665904 0.010210 0.019745 0.021799 0.031134 0.001363 0.007358 0.015597 0.009684 0.007117 -0.018534 0.000941 0.017593 0.878372 0.883558 0.032142 0.100240 0.842372 0.055494 0.909186 0.000001 18 H 1.689345 2.081562 5.448592 0.377258 0.451795 0.27428492E+01 0.21589804E+02 1.154263 1.110277 -1.362905 2.356250 0.996979 2.777839 8.110824 0.461708 1.685356 -0.631581 0.004181 -0.014951 0.004632 0.016201 -0.000283 0.000855 0.007528 -0.006628 0.030849 -0.008598 -0.005310 0.013908 1.184820 1.196319 -0.273551 -0.023578 1.375828 0.023592 0.982314 0.000049 19 H 0.531323 3.333560 8.439799 0.107640 1.206030 0.97818623E+01 0.99931490E+02 1.827794 1.794420 -0.741770 2.527895 0.999168 3.399385 9.382071 0.485699 1.234406 -0.722867 -0.017775 0.029996 0.039373 0.052592 -0.010009 0.001257 0.004032 0.014919 0.023553 -0.017105 0.007877 0.009228 1.826550 1.693247 -0.145311 -0.232813 1.850383 0.302471 1.936020 0.000136 20 H 0.073200 3.994762 6.309014 0.109681 0.986226 0.74544895E+01 0.72527800E+02 1.695914 1.639112 -0.999099 2.411354 0.995702 3.608134 10.344690 0.465789 1.351545 -0.693280 -0.045963 0.017212 -0.010074 0.050103 -0.008382 0.001549 0.007048 0.005487 0.008309 -0.013045 0.003696 0.009349 1.733914 2.092861 -0.361950 0.151158 1.683924 -0.130083 1.424958 0.000038 21 C -0.245078 2.339461 18.922763 0.628501 20.918726 0.23256259E+03 0.47461302E+04 7.075666 5.492200 -0.037608 2.063060 0.999479 21.720921 61.081548 0.617053 0.486389 -1.008527 -0.041468 0.055875 -0.004888 0.069753 0.003872 -0.013572 -0.009435 -0.007458 0.353115 -0.064698 -0.054563 0.119261 8.029797 11.347490 -0.714448 0.533279 8.629352 0.400904 4.112548 0.000465 22 C 0.579417 1.066035 18.994615 0.051739 23.722875 0.34830278E+03 0.77110145E+04 7.092060 6.106087 0.064889 2.061207 0.998932 25.206502 69.256163 0.689210 0.401421 -1.079028 0.129080 -0.003978 -0.002752 0.129171 0.064765 0.017592 -0.006500 0.126346 0.014360 -0.094539 0.004246 0.090293 7.765419 8.067893 -1.390130 -0.000734 8.591099 1.192234 6.637265 -0.000090 23 C 0.624446 0.271674 17.693170 0.059810 24.979633 0.38311651E+03 0.87506304E+04 7.620365 6.626119 -0.276185 1.952248 0.996850 26.264557 75.089571 0.623992 0.429753 -1.052974 -0.005037 0.110894 -0.076821 0.134997 0.045808 0.001327 -0.041379 -0.023397 0.142973 -0.077194 0.004195 0.072998 8.357676 7.637038 -1.105112 -0.229380 9.890030 0.958456 7.545959 -0.000147 24 C 1.704518 6.842368 17.765022 0.608351 21.514838 0.25789193E+03 0.53964951E+04 7.199619 5.765130 -0.086037 2.030364 0.999350 22.498777 63.897491 0.605648 0.483294 -1.010952 0.053124 -0.053926 -0.004603 0.075838 0.065209 0.040953 0.060586 0.009731 -0.005402 -0.072507 -0.039134 0.111641 8.038765 7.455373 -2.221141 -1.673202 9.315798 -1.618313 7.345123 0.000715 25 C 3.549795 3.246318 0.029957 0.508797 24.433676 0.26805172E+03 0.56173495E+04 7.525210 5.703458 0.027511 2.051669 0.999240 22.982068 63.594053 0.642250 0.455081 -1.034708 0.100987 -0.104974 0.000161 0.145664 0.115056 0.029767 0.020195 0.042774 -0.275506 -0.097230 -0.070651 0.167881 8.534229 5.863103 -2.019125 -0.635630 6.267071 0.045110 13.472514 0.000582 26 C 5.397502 6.165861 14.863461 0.628442 20.919294 0.23257441E+03 0.47463549E+04 7.075446 5.492110 -0.037164 2.063187 0.999480 21.720299 61.076459 0.617106 0.486349 -1.008564 0.041467 0.055853 0.004862 0.069733 -0.003850 -0.013584 0.009422 -0.007423 0.353067 -0.064664 -0.054581 0.119245 8.029473 11.346991 0.714326 0.533248 8.628996 -0.400948 4.112431 0.000466 27 C 4.573007 4.892435 14.791609 0.051712 23.723358 0.34831680E+03 0.77114139E+04 7.092180 6.106252 0.064785 2.061163 0.998932 25.207125 69.258611 0.689192 0.401427 -1.079023 -0.129075 -0.003969 0.002758 0.129166 -0.064769 0.017585 0.006494 0.126352 0.014470 -0.094559 0.004279 0.090280 7.765465 8.067905 1.389982 -0.000760 8.590830 -1.192279 6.637659 -0.000094 28 C 4.527979 4.098074 16.093054 0.059833 24.978651 0.38310281E+03 0.87503214E+04 7.620346 6.626139 -0.276373 1.952190 0.996848 26.265131 75.093527 0.623965 0.429771 -1.052954 0.005040 0.110914 0.076835 0.135022 -0.045805 0.001340 0.041368 -0.023384 0.142943 -0.077187 0.004210 0.072977 8.357581 7.637017 1.104933 -0.229409 9.889636 -0.958441 7.546089 -0.000147 29 C 3.447907 3.015968 16.021202 0.608274 21.515411 0.25790224E+03 0.53967237E+04 7.199541 5.765105 -0.085560 2.030503 0.999350 22.498651 63.895613 0.605676 0.483271 -1.010973 -0.053124 -0.053902 0.004616 0.075821 -0.065210 0.040972 -0.060582 0.009694 -0.005377 -0.072492 -0.039159 0.111650 8.038642 7.455159 2.221095 -1.673056 9.315705 1.618445 7.345061 0.000713 30 C 2.234146 7.072718 11.232117 0.508792 24.430958 0.26801335E+03 0.56163467E+04 7.524704 5.703068 0.028281 2.051950 0.999240 22.980405 63.588420 0.642269 0.455084 -1.034706 -0.100984 -0.104927 -0.000189 0.145628 -0.115013 0.029758 -0.020236 0.042766 -0.275352 -0.097177 -0.070642 0.167819 8.533674 5.862742 2.018947 -0.635665 6.266638 -0.045210 13.471643 0.000560 31 C 5.713261 5.313339 3.601386 0.628552 20.918080 0.23255738E+03 0.47459766E+04 7.075485 5.492135 -0.037647 2.063052 0.999479 21.720147 61.078198 0.617060 0.486389 -1.008531 0.041478 -0.055885 0.004882 0.069767 0.003870 -0.013579 -0.009426 -0.007489 0.353158 -0.064717 -0.054558 0.119274 8.029563 11.347210 -0.714342 0.533234 8.628996 0.400957 4.112483 0.000442 32 C 4.888766 6.586765 3.529534 0.051726 23.722436 0.34830070E+03 0.77109247E+04 7.091833 6.105991 0.064908 2.061218 0.998932 25.206184 69.254146 0.689231 0.401411 -1.079040 -0.129083 0.003987 0.002743 0.129173 0.064756 0.017597 -0.006500 0.126344 0.014277 -0.094519 0.004219 0.090300 7.765083 8.067435 -1.389948 -0.000833 8.590509 1.192150 6.637304 -0.000101 33 C 4.843737 7.381126 4.830979 0.059853 24.976335 0.38306013E+03 0.87490787E+04 7.619834 6.625735 -0.275530 1.952485 0.996853 26.263247 75.086318 0.623991 0.429766 -1.052959 0.005040 -0.110860 0.076827 0.134973 0.045804 0.001326 -0.041388 -0.023444 0.143139 -0.077218 0.004177 0.073041 8.357046 7.636596 -1.104927 -0.229414 9.889073 0.958302 7.545470 -0.000168 34 C 3.763665 0.810432 4.759127 0.608211 21.513361 0.25787225E+03 0.53959621E+04 7.199079 5.764756 -0.084965 2.030743 0.999352 22.498195 63.894408 0.605694 0.483269 -1.010969 -0.053082 0.053954 0.004593 0.075828 0.065150 0.040936 0.060538 0.009798 -0.005138 -0.072475 -0.039074 0.111549 8.038143 7.454637 -2.220904 -1.672792 9.315286 -1.618419 7.344507 0.000779 35 C 2.549905 4.406482 -0.029957 0.508890 24.431951 0.26802727E+03 0.56167298E+04 7.524998 5.703294 0.027215 2.051605 0.999240 22.981153 63.591686 0.642240 0.455097 -1.034695 -0.101030 0.104989 -0.000171 0.145705 0.115047 0.029777 0.020202 0.042798 -0.275662 -0.097282 -0.070620 0.167902 8.533994 5.862949 -2.019047 -0.635642 6.266891 0.045147 13.472142 0.000586 36 C 0.070681 1.486939 7.660688 0.628605 20.916123 0.23252000E+03 0.47451925E+04 7.075708 5.492099 -0.038241 2.062907 0.999477 21.721493 61.088974 0.616971 0.486461 -1.008458 -0.041458 -0.055870 -0.004870 0.069742 -0.003897 -0.013504 0.009459 -0.007436 0.353250 -0.064719 -0.054579 0.119297 8.030052 11.347926 0.714548 0.533236 8.629598 -0.400873 4.112633 0.000456 37 C 0.895176 2.760365 7.732540 0.051839 23.720520 0.34825054E+03 0.77095430E+04 7.091610 6.105615 0.065534 2.061469 0.998933 25.203924 69.246910 0.689241 0.401419 -1.079033 0.129095 0.003946 -0.002718 0.129183 -0.064753 0.017605 0.006459 0.126248 0.014452 -0.094503 0.004258 0.090245 7.765122 8.067729 1.390424 -0.000759 8.591205 -1.192019 6.636434 -0.000118 38 C 0.940204 3.554726 6.431095 0.059806 24.978530 0.38308873E+03 0.87498191E+04 7.620192 6.625895 -0.275562 1.952473 0.996852 26.263039 75.083956 0.624001 0.429755 -1.052975 -0.005037 -0.110888 -0.076816 0.134990 -0.045797 0.001323 0.041377 -0.023382 0.143010 -0.077186 0.004186 0.073000 8.357680 7.636940 1.105430 -0.229306 9.890679 -0.958105 7.545423 -0.000153 39 C 2.020276 4.636832 6.502947 0.608503 21.510850 0.25782924E+03 0.53949290E+04 7.198945 5.764527 -0.085461 2.030599 0.999351 22.497481 63.895149 0.605656 0.483311 -1.010930 0.053107 0.053901 -0.004570 0.075806 -0.065243 0.040977 -0.060597 0.009781 -0.005111 -0.072562 -0.039118 0.111680 8.038131 7.454857 2.220939 -1.673012 9.315256 1.618168 7.344279 0.000593 40 C 3.234037 0.580082 11.292032 0.508982 24.426366 0.26795331E+03 0.56147796E+04 7.523930 5.702559 0.028281 2.052035 0.999242 22.977597 63.579104 0.642275 0.455105 -1.034693 0.101016 0.105011 0.000151 0.145711 -0.114998 0.029805 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-0.629858 39.845700 0.67664115E+03 0.17209391E+05 9.290533 8.125478 0.016535 2.048521 0.994462 28.835833 77.679064 0.658155 0.365907 -1.134849 0.009152 -0.024277 0.056310 0.061999 0.027162 -0.030103 0.044090 0.071163 0.016292 -0.079309 0.027059 0.052249 10.024830 11.696784 -2.033027 -3.918292 8.340929 0.210328 10.036776 -0.002802 47 O 3.432686 2.826944 21.480830 -0.612111 36.542771 0.52545463E+03 0.12528977E+05 8.609102 7.003641 0.583431 2.209800 0.999238 28.364098 73.665180 0.733807 0.350061 -1.148989 0.019420 -0.032143 0.096605 0.103648 0.069188 -0.029441 0.048031 0.039625 0.117731 -0.112358 0.049839 0.062518 9.741923 6.912260 -1.156499 -2.811553 6.204264 2.545621 16.109246 -0.003503 48 O 3.769256 2.816996 1.165850 -0.585663 37.288697 0.52010473E+03 0.12393978E+05 8.777779 7.012522 0.349585 2.136151 0.998510 28.290283 73.922886 0.724932 0.354559 -1.143086 0.055815 -0.015105 -0.075955 0.095460 0.092096 0.024443 -0.012585 0.023535 0.143581 -0.120675 0.047218 0.073457 10.040744 5.810992 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0.146242 -0.016425 0.076982 0.042435 0.170236 -0.042737 -0.113065 -0.019666 0.132731 8.468228 11.001432 -1.452883 2.242904 7.464377 -0.580820 6.938874 -0.000906 52 O 4.272636 4.900088 17.237731 -0.591564 30.745538 0.56891520E+03 0.14022931E+05 8.030719 7.558224 -0.271649 1.954336 0.997135 28.631553 78.964680 0.659921 0.376550 -1.113302 0.053824 -0.071548 -0.141916 0.167798 -0.073077 -0.023952 0.093970 -0.107647 0.090409 -0.110594 -0.040353 0.150948 8.353209 7.141153 -1.428242 -0.580678 9.969884 1.280212 7.948591 -0.001034 53 O 3.539085 2.194823 15.097036 -0.582397 37.786596 0.55952862E+03 0.13568493E+05 8.901101 7.339505 0.345187 2.167071 0.994669 27.666757 72.739885 0.699607 0.361029 -1.138830 0.041166 0.022891 0.013058 0.048879 -0.067111 0.029936 0.011854 -0.055073 0.096318 -0.096321 0.037502 0.058819 9.911422 6.000250 0.520175 -0.170356 13.681702 5.121356 10.052312 -0.002369 54 O 2.508013 3.045814 16.910681 -0.629773 39.849406 0.67672822E+03 0.17212380E+05 9.291724 8.126554 0.015192 2.048114 0.994454 28.836411 77.685623 0.658036 0.365957 -1.134796 -0.009071 -0.024240 -0.056191 0.061865 -0.027105 -0.030034 -0.044053 0.071151 0.016844 -0.079238 0.027061 0.052177 10.026114 11.698406 2.033405 -3.918729 8.342048 -0.210434 10.037889 -0.002739 55 O 1.719738 6.653344 12.305393 -0.612085 36.529838 0.52521323E+03 0.12521643E+05 8.606767 7.001711 0.583407 2.209870 0.999235 28.359405 73.645675 0.733967 0.350029 -1.149028 -0.019427 -0.032107 -0.096576 0.103611 -0.069223 -0.029501 -0.048016 0.039659 0.118176 -0.112454 0.049880 0.062575 9.739346 6.910305 1.156013 -2.810703 6.202575 -2.544829 16.105159 -0.003539 56 O 2.014686 6.643396 10.096225 -0.585724 37.312900 0.52050626E+03 0.12406224E+05 8.782619 7.016130 0.350325 2.136350 0.998517 28.295540 73.950127 0.724589 0.354651 -1.142986 -0.055877 -0.014978 0.075898 0.095430 -0.091822 0.024498 0.012434 0.023387 0.143178 -0.120316 0.046959 0.073357 10.046482 5.813967 0.723688 1.271848 6.704452 2.377168 17.621027 -0.003296 57 O 0.832898 5.438845 3.753424 -0.608571 40.576001 0.58849290E+03 0.14456147E+05 9.375077 7.546596 0.270844 2.138450 0.994277 28.046771 74.284397 0.687073 0.362904 -1.137036 -0.040212 0.015804 0.014959 0.045722 0.020765 -0.003113 -0.003858 0.109989 0.180082 -0.088868 0.028327 0.060541 10.728565 19.179688 -0.880175 0.604520 6.709595 0.130674 6.296412 -0.002689 58 O 5.113901 4.229703 3.484035 -0.600105 36.961111 0.59762728E+03 0.14754522E+05 8.797362 7.632562 0.255474 2.128089 0.995034 28.270621 75.354863 0.678687 0.365546 -1.133642 0.054459 -0.001218 0.008011 0.055059 0.065677 -0.007231 0.001524 -0.066127 0.170374 -0.102230 0.044635 0.057594 9.452478 10.520959 3.487966 0.869261 11.787372 0.742168 6.049104 -0.002390 59 O 3.570938 6.229379 3.191897 -0.605859 29.753234 0.51424197E+03 0.12368982E+05 8.001828 7.329078 -0.433685 1.931312 0.995367 27.497584 75.109995 0.650096 0.391708 -1.101496 0.123309 0.035549 0.070187 0.146270 0.016420 0.076926 -0.042466 0.170184 -0.042787 -0.113058 -0.019610 0.132668 8.468297 11.001474 1.452793 2.242895 7.464504 0.580888 6.938912 -0.000849 60 O 4.588395 6.579112 5.975657 -0.591392 30.747453 0.56898432E+03 0.14025440E+05 8.032260 7.559724 -0.273022 1.954036 0.997111 28.630516 78.971073 0.659701 0.376654 -1.113195 0.053749 0.071641 -0.141802 0.167717 0.073017 -0.024123 -0.093864 -0.107721 0.090423 -0.110472 -0.040436 0.150908 8.354869 7.142749 1.428459 -0.580692 9.972036 -1.280373 7.949821 -0.001100 61 O 3.854843 1.631577 3.834962 -0.582692 37.798327 0.55973588E+03 0.13574653E+05 8.902313 7.340365 0.348004 2.167779 0.994700 27.673224 72.757778 0.699644 0.360980 -1.138879 0.041240 -0.023127 0.012991 0.049034 0.067173 0.029947 -0.011849 -0.054405 0.096766 -0.096314 0.037557 0.058757 9.912892 6.000990 -0.520100 -0.170511 13.683919 -5.122329 10.053766 -0.002275 62 O 2.823771 0.780586 5.648606 -0.629576 39.866895 0.67711296E+03 0.17225223E+05 9.295983 8.130167 0.011767 2.047008 0.994440 28.840896 77.713594 0.657708 0.366074 -1.134665 -0.008908 0.024300 -0.056073 0.061758 0.026838 -0.029801 0.043982 0.071377 0.017662 -0.079042 0.027004 0.052038 10.030889 11.704142 -2.034622 -3.920547 8.346299 0.210353 10.042226 -0.002877 63 O 2.035497 4.825856 1.043319 -0.612221 36.544735 0.52548590E+03 0.12529839E+05 8.609057 7.003553 0.583924 2.209893 0.999241 28.366213 73.669677 0.733862 0.350031 -1.149019 -0.019449 0.032188 -0.096749 0.103801 0.069173 -0.029399 0.048087 0.039727 0.117540 -0.112351 0.049822 0.062529 9.741926 6.912167 -1.156459 -2.811518 6.204179 2.545591 16.109431 -0.003519 64 O 1.698927 4.835804 21.358299 -0.585839 37.299306 0.52028700E+03 0.12399381E+05 8.779158 7.013539 0.351014 2.136452 0.998528 28.295734 73.939764 0.724914 0.354538 -1.143106 -0.055985 0.015200 0.076039 0.095642 0.092057 0.024574 -0.012633 0.023587 0.143009 -0.120588 0.047055 0.073533 10.042396 5.811829 -0.723317 1.271250 6.701892 -2.376144 17.613468 -0.003228 65 O 4.951044 1.612445 7.508650 -0.608729 40.621950 0.58925572E+03 0.14480213E+05 9.383752 7.552804 0.266852 2.136973 0.994272 28.059871 74.343487 0.686580 0.363031 -1.136887 0.040236 0.015796 -0.015017 0.045760 -0.020741 -0.003048 0.003941 0.110135 0.179902 -0.088902 0.028426 0.060476 10.739318 19.200594 0.881446 0.605093 6.715883 -0.130852 6.301478 -0.002592 66 O 0.670041 0.403303 7.778039 -0.600298 36.998772 0.59835616E+03 0.14777350E+05 8.804019 7.637716 0.255386 2.127758 0.995062 28.284630 75.410056 0.678377 0.365594 -1.133579 -0.054458 -0.001152 -0.007853 0.055033 -0.065407 -0.007008 -0.001590 -0.066391 0.170852 -0.102115 0.044456 0.057659 9.460195 10.531177 -3.491672 0.870133 11.796432 -0.742680 6.052977 -0.002679 67 O 2.213004 2.402979 8.070177 -0.605957 29.759469 0.51436294E+03 0.12372431E+05 8.002319 7.329372 -0.430796 1.932063 0.995418 27.500873 75.116867 0.650168 0.391647 -1.101556 -0.123336 0.035499 -0.070106 0.146242 -0.016260 0.076831 0.042451 0.170108 -0.042573 -0.112931 -0.019624 0.132555 8.469043 11.002942 -1.452898 2.242913 7.465365 -0.580858 6.938822 -0.000917 68 O 1.195547 2.752712 5.286418 -0.591340 30.729811 0.56851841E+03 0.14010573E+05 8.027925 7.555517 -0.271707 1.954527 0.997119 28.621687 78.927767 0.660054 0.376543 -1.113318 -0.053719 0.071599 0.141785 0.167676 -0.073050 -0.024130 0.093955 -0.107758 0.090890 -0.110593 -0.040434 0.151027 8.350427 7.138793 -1.428133 -0.580387 9.967026 1.279810 7.945462 -0.001021 69 O 1.929098 5.457977 7.427113 -0.582723 37.850080 0.56064981E+03 0.13603230E+05 8.912995 7.348472 0.341777 2.165637 0.994673 27.686861 72.825929 0.698911 0.361188 -1.138643 -0.041241 -0.023125 -0.012898 0.049009 -0.067190 0.029906 0.011942 -0.054446 0.096687 -0.096333 0.037609 0.058725 9.925490 6.007843 0.521363 -0.170597 13.703379 5.129555 10.065246 -0.002329 70 O 2.960170 4.606986 5.613468 -0.629622 39.842218 0.67656214E+03 0.17207067E+05 9.290711 8.125555 0.015118 2.048185 0.994445 28.832337 77.671702 0.658078 0.365957 -1.134798 0.009032 0.024244 0.056119 0.061795 -0.027077 -0.029938 -0.044099 0.071243 0.017070 -0.079258 0.027139 0.052119 10.025128 11.697075 2.032799 -3.918579 8.341206 -0.209945 10.037104 -0.002749 71 O 3.748445 0.999456 10.218756 -0.612340 36.561533 0.52579641E+03 0.12539209E+05 8.611978 7.005941 0.586366 2.210559 0.999256 28.372112 73.692958 0.733681 0.350063 -1.148983 0.019395 0.032283 0.096782 0.103852 -0.068974 -0.029221 -0.048050 0.039428 0.116435 -0.111940 0.049592 0.062348 9.745167 6.914558 1.157008 -2.812588 6.206164 -2.546373 16.114778 -0.003571 72 O 3.453497 1.009404 12.427924 -0.586047 37.292732 0.52017689E+03 0.12395875E+05 8.777238 7.012046 0.351840 2.136627 0.998536 28.296487 73.934702 0.725121 0.354462 -1.143188 0.056097 0.015270 -0.076189 0.095837 -0.092045 0.024660 0.012652 0.023572 0.142818 -0.120567 0.046988 0.073580 10.040162 5.810592 0.723081 1.270828 6.700449 2.375609 17.609444 -0.003258 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.036204 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= 11241 The rms potential error without charges in kcal/mol is= 6.55572 The rms potential error with partial charges in kcal/mol is= 1.39665 The RRMSE value at monopole order= 0.21304 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.40705 The RRMSE value at monopole order with cloud penetration is= 0.21463 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85429 The RRMSE value at dipole order= 0.13031 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82810 The RRMSE value at dipole order with cloud penetration= 0.12632 ****************************************************** 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.