64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.160200 0.000000 0.000000 }, { -3.993999 8.243618 0.000000 }, { 2.583167 4.121830 14.077251 }] Ce 8.161702 2.060905 0.267468 1.941787 Ce 8.161732 2.060915 6.771158 1.941707 Ce -0.412334 10.304543 13.809783 1.941694 Ce -0.412364 10.304533 7.306093 1.941796 H 2.605460 5.563618 0.442026 0.137892 H 2.603879 5.850499 1.976446 0.142506 H 0.563746 6.801810 0.442026 0.137442 H 0.565341 6.514934 1.976446 0.141854 H 2.586891 5.533951 6.596600 0.137890 H 2.328018 5.410294 5.062179 0.142503 H 0.582373 6.831496 6.596600 0.137440 H 0.841231 6.955148 5.062179 0.141823 H 5.143908 6.801830 13.635225 0.137891 H 5.145489 6.514949 12.100805 0.142509 H 7.185622 5.563638 13.635225 0.137442 H 7.184027 5.850514 12.100805 0.141861 H 5.162477 6.831497 7.480651 0.137893 H 5.421350 6.955154 9.015072 0.142508 H 7.166995 5.533952 7.480651 0.137443 H 6.908137 5.410300 9.015072 0.141828 C 2.994728 7.482733 0.878139 0.709558 C 2.303751 6.190134 1.117734 -0.318183 C 0.174482 4.882696 0.878139 0.708511 C 0.865461 6.175296 1.117734 -0.315922 C 1.029530 4.346869 6.160487 0.709525 C 1.891511 5.532301 5.920892 -0.318181 C 2.139730 8.018576 6.160487 0.708488 C 1.277746 6.833144 5.920892 -0.315888 C 4.754640 4.882715 13.199112 0.709570 C 5.445617 6.175314 12.959517 -0.318186 C 7.574886 7.482752 13.199112 0.708509 C 6.883907 6.190152 12.959517 -0.315922 C 6.719838 8.018579 7.916764 0.709536 C 5.857857 6.833147 8.156359 -0.318173 C 5.609638 4.346872 7.916764 0.708473 C 6.471622 5.532304 8.156359 -0.315881 C 8.818111 1.649553 3.519313 0.517490 C 7.505322 2.472266 3.519313 0.514129 C -1.068743 10.715895 10.557938 0.517502 C 0.244046 9.893182 10.557938 0.514122 O 9.237056 1.261854 2.406365 -0.583763 O 4.174432 7.450665 0.462860 -0.713518 O 6.423487 0.337331 1.123365 -0.604306 O 7.086367 2.859962 2.406365 -0.582606 O -1.005226 4.914763 0.462860 -0.712606 O 0.739724 3.784482 1.123365 -0.604395 O 9.349689 1.441568 4.632260 -0.583823 O 1.572762 3.299188 6.575765 -0.713492 O -0.205251 4.376710 5.915261 -0.604268 O 6.973755 2.680254 4.632260 -0.582589 O 1.596501 9.066258 6.575765 -0.712639 O 3.374509 7.988734 5.915261 -0.604314 O -1.487688 11.103594 11.670886 -0.583766 O 3.574936 4.914783 13.614391 -0.713589 O 5.319880 3.784499 12.953886 -0.604262 O 0.663001 9.505486 11.670886 -0.582611 O 8.754594 7.450685 13.614391 -0.712656 O 7.009644 8.580966 12.953886 -0.604348 O -1.600321 10.923880 9.444991 -0.583805 O 6.176606 9.066260 7.501486 -0.713660 O -1.205581 7.988738 8.161990 -0.604177 O 0.775613 9.685194 9.444991 -0.582644 O 6.152867 3.299190 7.501486 -0.712676 O 4.374859 4.376714 8.161990 -0.604270 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 8.161702 2.060905 0.267468 1.941787 194.884443 0.55229105E+04 0.22053270E+06 22.569860 20.495185 1.817553 2.187009 0.998111 97.503484 258.604168 0.537817 0.285211 -1.300300 -0.000480 -0.000953 0.017599 0.017631 -0.053163 0.000237 0.000394 -0.077473 0.055404 -0.075014 0.018468 0.056546 24.388705 24.217023 -2.064674 -0.000182 26.977232 0.000930 21.971859 1.026095 2 Ce 8.161732 2.060915 6.771158 1.941707 194.921366 0.55241687E+04 0.22059650E+06 22.573204 20.497946 1.816794 2.186776 0.998109 97.508394 258.628918 0.537761 0.285223 -1.300281 0.000820 0.000602 -0.017879 0.017908 -0.005853 0.000603 -0.000242 0.122720 0.045950 -0.069297 0.015307 0.053990 24.392574 28.078971 -0.196886 0.000617 23.124127 0.000368 21.974624 1.026117 3 Ce -0.412334 10.304543 13.809783 1.941694 194.906417 0.55237157E+04 0.22057340E+06 22.571809 20.496907 1.817109 2.186864 0.998111 97.507225 258.620992 0.537784 0.285218 -1.300290 0.000473 0.000943 -0.017704 0.017736 -0.052079 -0.000105 0.000215 -0.070007 0.050883 -0.071230 0.016959 0.054270 24.390839 24.219136 -2.065032 -0.000083 26.979771 0.000828 21.973612 1.026100 4 Ce -0.412364 10.304533 7.306093 1.941796 194.941512 0.55248560E+04 0.22062789E+06 22.572561 20.497268 1.817810 2.187003 0.998110 97.525507 258.665478 0.537854 0.285169 -1.300360 -0.000591 -0.000939 0.018625 0.018658 -0.011946 0.000258 0.000279 0.107826 0.035622 -0.061159 0.011874 0.049285 24.391940 28.078414 -0.197615 0.000908 23.123642 0.000182 21.973764 1.026152 5 H 2.605460 5.563618 0.442026 0.137892 1.021313 0.77349117E+01 0.75463708E+02 1.685044 1.627575 -1.221224 2.298404 0.995598 3.568445 10.030504 0.488838 1.284275 -0.706748 -0.006636 -0.013671 -0.025739 0.029890 0.000532 0.002686 0.002765 0.002688 0.023030 -0.005752 -0.003152 0.008904 1.709877 1.602893 -0.148338 -0.252347 1.804607 0.401844 1.722132 -0.000044 6 H 2.603879 5.850499 1.976446 0.142506 0.997890 0.76468795E+01 0.73553207E+02 1.609802 1.582927 -0.640461 2.579206 0.999951 3.201807 8.611455 0.518227 1.228764 -0.722745 -0.006502 -0.008708 0.023826 0.026187 0.002397 0.001591 -0.003120 0.007767 0.019310 -0.008571 0.001274 0.007297 1.613659 1.458175 -0.028282 0.184894 1.408764 -0.190445 1.974037 0.000017 7 H 0.563746 6.801810 0.442026 0.137442 1.022072 0.77408409E+01 0.75527359E+02 1.685063 1.627551 -1.220017 2.298697 0.995636 3.568737 10.027952 0.489190 1.283254 -0.706970 0.006359 0.013608 -0.025692 0.029761 0.000582 -0.002843 -0.002806 0.002459 0.023169 -0.005678 -0.003354 0.009033 1.709902 1.602852 -0.148452 0.252436 1.804686 -0.401984 1.722169 -0.000048 8 H 0.565341 6.514934 1.976446 0.141854 0.998890 0.76538262E+01 0.73616342E+02 1.608801 1.581940 -0.641286 2.578037 0.999956 3.202821 8.606175 0.519371 1.226119 -0.723334 0.006506 0.008817 0.023994 0.026378 0.002591 -0.001616 0.003234 0.008033 0.019277 -0.008825 0.001502 0.007323 1.612651 1.457251 -0.028310 -0.184799 1.407881 0.190344 1.972822 0.000006 9 H 2.586891 5.533951 6.596600 0.137890 1.021286 0.77346656E+01 0.75460772E+02 1.685026 1.627559 -1.221177 2.298421 0.995599 3.568385 10.030328 0.488836 1.284291 -0.706746 0.009407 0.011927 0.025737 0.029886 -0.000729 0.001314 0.003619 -0.002509 0.023018 -0.005753 -0.003144 0.008898 1.709858 1.882645 -0.012787 0.471652 1.524814 -0.051886 1.722115 -0.000061 10 H 2.328018 5.410294 5.062179 0.142503 0.997953 0.76475581E+01 0.73561772E+02 1.609907 1.583027 -0.640465 2.579203 0.999951 3.201944 8.612098 0.518193 1.228811 -0.722734 0.004998 0.009651 -0.023828 0.026190 -0.001560 -0.003501 0.000069 -0.008563 0.019317 -0.008566 0.001267 0.007299 1.613765 1.440439 -0.036918 -0.252030 1.426677 0.083361 1.974177 0.000021 11 H 0.582373 6.831496 6.596600 0.137440 1.021986 0.77399724E+01 0.75516463E+02 1.684946 1.627444 -1.219966 2.298719 0.995639 3.568529 10.027075 0.489215 1.283228 -0.706976 -0.009472 -0.011652 0.025689 0.029756 -0.000608 -0.001282 -0.003780 -0.002447 0.023167 -0.005682 -0.003348 0.009030 1.709781 1.882674 -0.012808 -0.471780 1.524615 0.051898 1.722054 -0.000065 12 H 0.841231 6.955148 5.062179 0.141823 0.998959 0.76543886E+01 0.73622182E+02 1.608780 1.581919 -0.641239 2.578014 0.999956 3.202922 8.606120 0.519420 1.225996 -0.723362 -0.005096 -0.009696 -0.024011 0.026392 -0.001551 0.003621 -0.000042 -0.009050 0.019276 -0.008831 0.001506 0.007325 1.612629 1.439467 -0.036920 0.251877 1.425628 -0.083316 1.972793 0.000011 13 H 5.143908 6.801830 13.635225 0.137891 1.021348 0.77352686E+01 0.75468230E+02 1.685095 1.627622 -1.221283 2.298376 0.995597 3.568545 10.030928 0.488826 1.284290 -0.706745 0.006635 0.013671 0.025739 0.029890 0.000532 0.002687 0.002766 0.002686 0.023033 -0.005752 -0.003153 0.008905 1.709930 1.602944 -0.148345 -0.252359 1.804665 0.401860 1.722181 -0.000062 14 H 5.145489 6.514949 12.100805 0.142509 0.997879 0.76467528E+01 0.73551583E+02 1.609781 1.582907 -0.640462 2.579208 0.999951 3.201771 8.611296 0.518234 1.228754 -0.722747 0.006501 0.008707 -0.023826 0.026187 0.002397 0.001591 -0.003120 0.007768 0.019309 -0.008572 0.001275 0.007297 1.613638 1.458157 -0.028281 0.184890 1.408747 -0.190438 1.974009 0.000019 15 H 7.185622 5.563638 13.635225 0.137442 1.022101 0.77411269E+01 0.75530918E+02 1.685098 1.627583 -1.220070 2.298673 0.995635 3.568813 10.028247 0.489184 1.283257 -0.706969 -0.006356 -0.013608 0.025692 0.029760 0.000580 -0.002843 -0.002807 0.002457 0.023172 -0.005679 -0.003355 0.009033 1.709938 1.602887 -0.148458 0.252445 1.804724 -0.401995 1.722202 -0.000064 16 H 7.184027 5.850514 12.100805 0.141861 0.998862 0.76535461E+01 0.73612980E+02 1.608773 1.581912 -0.641286 2.578041 0.999956 3.202772 8.606007 0.519375 1.226120 -0.723334 -0.006505 -0.008817 -0.023995 0.026379 0.002592 -0.001615 0.003234 0.008033 0.019278 -0.008826 0.001503 0.007323 1.612623 1.457226 -0.028309 -0.184795 1.407856 0.190338 1.972786 0.000013 17 H 5.162477 6.831497 7.480651 0.137893 1.021284 0.77345692E+01 0.75458926E+02 1.684957 1.627495 -1.221231 2.298397 0.995598 3.568303 10.029746 0.488874 1.284205 -0.706764 -0.009406 -0.011924 -0.025736 0.029883 -0.000728 0.001313 0.003624 -0.002514 0.023019 -0.005754 -0.003146 0.008901 1.709786 1.882571 -0.012790 0.471627 1.524749 -0.051884 1.722038 -0.000037 18 H 5.421350 6.955154 9.015072 0.142508 0.997837 0.76462962E+01 0.73545770E+02 1.609709 1.582838 -0.640436 2.579219 0.999951 3.201656 8.610780 0.518259 1.228720 -0.722755 -0.004999 -0.009646 0.023828 0.026188 -0.001569 -0.003502 0.000070 -0.008579 0.019300 -0.008573 0.001279 0.007294 1.613565 1.440273 -0.036916 -0.251986 1.426508 0.083350 1.973915 0.000016 19 H 7.166995 5.533952 7.480651 0.137443 1.022057 0.77407368E+01 0.75526481E+02 1.685086 1.627573 -1.219936 2.298742 0.995638 3.568741 10.028142 0.489169 1.283305 -0.706959 0.009473 0.011647 -0.025691 0.029756 -0.000609 -0.001286 -0.003777 -0.002442 0.023171 -0.005683 -0.003347 0.009030 1.709926 1.882839 -0.012807 -0.471834 1.524744 0.051904 1.722195 -0.000040 20 H 6.908137 5.410300 9.015072 0.141828 0.998986 0.76547011E+01 0.73626299E+02 1.608840 1.581976 -0.641259 2.578010 0.999956 3.203006 8.606548 0.519396 1.226035 -0.723352 0.005094 0.009694 0.024012 0.026391 -0.001545 0.003620 -0.000042 -0.009057 0.019289 -0.008834 0.001506 0.007328 1.612691 1.439516 -0.036918 0.251885 1.425681 -0.083316 1.972877 0.000009 21 C 2.994728 7.482733 0.878139 0.709558 20.191253 0.21653028E+03 0.43228946E+04 6.871930 5.245266 0.083794 2.108341 0.999458 20.601115 56.533859 0.643876 0.476483 -1.017911 0.023407 0.027188 -0.004585 0.036167 0.002395 0.050968 0.014694 0.063222 0.314400 -0.085195 -0.038719 0.123913 7.859078 9.335862 1.520600 -1.798934 9.843210 0.094441 4.398164 0.000217 22 C 2.303751 6.190134 1.117734 -0.318183 29.585073 0.42135670E+03 0.98498212E+04 8.321248 6.757771 -0.093868 1.959124 0.998784 29.793468 86.003668 0.644673 0.406432 -1.068403 -0.133114 0.016877 -0.006114 0.134319 0.003808 0.003219 0.006435 0.054307 0.102169 -0.044935 0.009854 0.035081 9.474167 12.552672 3.599707 -0.655897 9.609505 -0.220535 6.260323 -0.000376 23 C 0.174482 4.882696 0.878139 0.708511 20.200567 0.21665071E+03 0.43261217E+04 6.875402 5.247711 0.083177 2.107986 0.999505 20.608484 56.568920 0.643512 0.476662 -1.017764 -0.021861 -0.027543 -0.004702 0.035477 0.003049 -0.051428 -0.014249 0.061347 0.315467 -0.084337 -0.040031 0.124368 7.863194 9.341743 1.521641 1.800051 9.847693 -0.094594 4.400148 0.000210 24 C 0.865461 6.175296 1.117734 -0.315922 29.521649 0.42021571E+03 0.98169632E+04 8.312909 6.751403 -0.070783 1.967162 0.998726 29.751145 85.867915 0.644546 0.406768 -1.068131 0.133478 -0.016008 -0.006222 0.134579 0.003830 -0.003528 -0.006900 0.054603 0.101973 -0.045123 0.009930 0.035193 9.464171 12.538045 3.593750 0.655173 9.599271 0.219875 6.255197 -0.000385 25 C 1.029530 4.346869 6.160487 0.709525 20.190981 0.21652706E+03 0.43228152E+04 6.871785 5.245160 0.084003 2.108402 0.999457 20.601267 56.534212 0.643895 0.476471 -1.017918 -0.014262 -0.032911 0.004597 0.036162 -0.023313 -0.008994 0.052257 -0.042912 0.314449 -0.085185 -0.038728 0.123913 7.858918 8.553351 1.141546 0.869306 10.625321 -1.577692 4.398082 0.000202 26 C 1.891511 5.532301 5.920892 -0.318181 29.585453 0.42135925E+03 0.98498915E+04 8.321294 6.757759 -0.093827 1.959131 0.998785 29.793558 86.003854 0.644678 0.406428 -1.068406 -0.073233 0.112439 0.006117 0.134325 -0.018956 0.004386 0.005695 -0.039622 0.102227 -0.044944 0.009847 0.035097 9.474287 7.344006 1.076152 0.087462 14.818502 -0.686503 6.260353 -0.000404 27 C 2.139730 8.018576 6.160487 0.708488 20.200833 0.21665381E+03 0.43262000E+04 6.875425 5.247724 0.083106 2.107951 0.999505 20.608769 56.569845 0.643515 0.476658 -1.017766 0.015245 0.031671 0.004713 0.035464 -0.022184 0.009583 -0.052503 -0.042762 0.315506 -0.084334 -0.040045 0.124379 7.863239 8.557386 1.141627 -0.869975 10.632165 1.578701 4.400166 0.000199 28 C 1.277746 6.833144 5.920892 -0.315888 29.520347 0.42018884E+03 0.98161251E+04 8.312541 6.751085 -0.070904 1.967130 0.998726 29.749865 85.861766 0.644580 0.406756 -1.068145 0.072574 -0.113129 0.006198 0.134549 -0.019065 -0.004642 -0.006163 -0.039818 0.101998 -0.045118 0.009926 0.035192 9.463799 7.337231 1.074053 -0.087745 14.799234 0.685503 6.254931 -0.000408 29 C 4.754640 4.882715 13.199112 0.709570 20.191431 0.21653249E+03 0.43229523E+04 6.871989 5.245306 0.083730 2.108319 0.999459 20.601216 56.534327 0.643871 0.476486 -1.017910 -0.023416 -0.027182 0.004578 0.036168 0.002388 0.050974 0.014688 0.063212 0.314408 -0.085190 -0.038727 0.123918 7.859149 9.335936 1.520631 -1.798947 9.843312 0.094446 4.398197 0.000193 30 C 5.445617 6.175314 12.959517 -0.318186 29.585390 0.42136163E+03 0.98499816E+04 8.321354 6.757846 -0.093896 1.959114 0.998784 29.793765 86.005193 0.644663 0.406437 -1.068399 0.133107 -0.016877 0.006112 0.134312 0.003811 0.003219 0.006438 0.054328 0.102167 -0.044945 0.009864 0.035081 9.474294 12.552882 3.599756 -0.655917 9.609607 -0.220517 6.260393 -0.000398 31 C 7.574886 7.482752 13.199112 0.708509 20.200827 0.21665400E+03 0.43261965E+04 6.875420 5.247723 0.083077 2.107948 0.999505 20.608575 56.568910 0.643517 0.476657 -1.017768 0.021868 0.027538 0.004700 0.035477 0.003042 -0.051436 -0.014243 0.061342 0.315476 -0.084335 -0.040040 0.124374 7.863219 9.341780 1.521667 1.800060 9.847719 -0.094594 4.400159 0.000204 32 C 6.883907 6.190152 12.959517 -0.315922 29.521832 0.42021846E+03 0.98170525E+04 8.312971 6.751446 -0.070806 1.967154 0.998726 29.751299 85.868724 0.644541 0.406771 -1.068129 -0.133471 0.016008 0.006221 0.134572 0.003830 -0.003527 -0.006897 0.054623 0.101972 -0.045133 0.009940 0.035192 9.464245 12.538189 3.593768 0.655178 9.599305 0.219863 6.255241 -0.000400 33 C 6.719838 8.018579 7.916764 0.709536 20.192053 0.21654072E+03 0.43231291E+04 6.871903 5.245248 0.083340 2.108166 0.999458 20.601631 56.534336 0.643908 0.476457 -1.017932 0.014230 0.032918 -0.004581 0.036153 -0.023337 -0.009000 0.052306 -0.042854 0.314436 -0.085189 -0.038750 0.123939 7.859057 8.553366 1.141449 0.869355 10.625656 -1.577758 4.398148 0.000212 34 C 5.857857 6.833147 8.156359 -0.318173 29.584202 0.42133861E+03 0.98492244E+04 8.320894 6.757484 -0.093719 1.959171 0.998786 29.792420 85.997938 0.644711 0.406415 -1.068422 0.073218 -0.112415 -0.006119 0.134296 -0.018992 0.004375 0.005703 -0.039698 0.102169 -0.044985 0.009903 0.035082 9.473785 7.343669 1.075986 0.087506 14.817629 -0.686404 6.260057 -0.000366 35 C 5.609638 4.346872 7.916764 0.708473 20.201699 0.21666432E+03 0.43264703E+04 6.875644 5.247864 0.083019 2.107909 0.999504 20.609436 56.572408 0.643503 0.476660 -1.017763 -0.015231 -0.031669 -0.004705 0.035455 -0.022202 0.009599 -0.052508 -0.042736 0.315575 -0.084350 -0.040053 0.124403 7.863498 8.557733 1.141725 -0.870004 10.632461 1.578761 4.400300 0.000210 36 C 6.471622 5.532304 8.156359 -0.315881 29.521271 0.42020423E+03 0.98166619E+04 8.312987 6.751420 -0.070973 1.967112 0.998725 29.750830 85.867820 0.644528 0.406781 -1.068119 -0.072579 0.113116 -0.006199 0.134541 -0.019065 -0.004652 -0.006162 -0.039842 0.102030 -0.045133 0.009931 0.035203 9.464317 7.337662 1.074218 -0.087764 14.800031 0.685560 6.255257 -0.000375 37 C 8.818111 1.649553 3.519313 0.517490 23.417919 0.27191482E+03 0.57434384E+04 7.430495 5.826560 -0.002416 2.049465 0.999383 23.153720 65.234646 0.619361 0.468191 -1.022967 0.122158 -0.076570 0.000009 0.144172 0.109710 -0.012531 -0.020022 -0.106334 -0.261500 -0.089356 -0.078331 0.167686 8.260641 6.682630 -1.467827 0.357696 5.260290 0.570844 12.839003 -0.000119 38 C 7.505322 2.472266 3.519313 0.514129 23.473615 0.27268356E+03 0.57634399E+04 7.439109 5.832689 0.002876 2.050621 0.999336 23.190697 65.348977 0.619403 0.467854 -1.023205 -0.121910 0.076395 0.000012 0.143869 0.110468 0.013093 0.020862 -0.107055 -0.262389 -0.089830 -0.079022 0.168852 8.270581 6.689701 -1.469526 -0.358255 5.265717 -0.571745 12.856326 -0.000115 39 C -1.068743 10.715895 10.557938 0.517502 23.417886 0.27191431E+03 0.57434310E+04 7.430579 5.826622 -0.002377 2.049488 0.999383 23.153509 65.234302 0.619347 0.468202 -1.022960 -0.122168 0.076571 -0.000011 0.144181 0.109706 -0.012531 -0.020022 -0.106325 -0.261498 -0.089355 -0.078325 0.167681 8.260747 6.682672 -1.467829 0.357726 5.260331 0.570818 12.839237 -0.000126 40 C 0.244046 9.893182 10.557938 0.514122 23.473759 0.27268584E+03 0.57634760E+04 7.439051 5.832658 0.002702 2.050563 0.999335 23.190524 65.347518 0.619416 0.467845 -1.023214 0.121920 -0.076399 -0.000014 0.143879 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0.997552 27.282327 69.654727 0.754175 0.347265 -1.153912 -0.026117 -0.024620 0.047238 0.059327 -0.053442 0.034969 0.029615 -0.079542 0.084968 -0.096741 0.037406 0.059334 8.092992 6.974350 -1.329719 -0.229037 11.834272 1.228858 5.470355 -0.004449 44 O 7.086367 2.859962 2.406365 -0.582606 37.277923 0.56081576E+03 0.13649412E+05 8.870785 7.374567 0.214603 2.096678 0.997798 28.618795 76.140980 0.692035 0.363650 -1.133283 -0.030965 0.005279 0.082677 0.088443 0.091755 0.032641 -0.014031 -0.067399 0.124681 -0.125774 0.047142 0.078633 9.860930 6.686785 -0.712461 2.147890 6.939314 -2.316798 15.956692 -0.004903 45 O -1.005226 4.914763 0.462860 -0.712606 47.047740 0.69299524E+03 0.17731053E+05 10.306875 8.149358 0.148320 2.054898 0.996673 30.221003 81.656864 0.666122 0.359375 -1.139960 0.051253 -0.015779 0.007796 0.054190 0.018414 -0.005610 -0.005064 0.124217 0.198843 -0.098029 0.030541 0.067488 11.888040 18.385012 -0.091366 5.182986 8.792298 -0.904346 8.486811 -0.003579 46 O 0.739724 3.784482 1.123365 -0.604395 30.840317 0.49134475E+03 0.11495114E+05 7.629466 6.746921 0.801663 2.310288 0.997554 27.288780 69.693874 0.753569 0.347421 -1.153729 0.026587 0.025353 0.047574 0.060108 -0.054173 -0.035474 -0.029457 -0.080168 0.084275 -0.097594 0.038022 0.059572 8.100077 6.980705 -1.330252 0.229198 11.844778 -1.230022 5.474748 -0.004427 47 O 9.349689 1.441568 4.632260 -0.583823 37.296005 0.56122117E+03 0.13661534E+05 8.872897 7.376540 0.218666 2.097536 0.997784 28.629761 76.172549 0.692051 0.363582 -1.133354 0.018287 -0.025873 -0.081592 0.087528 0.083316 0.026847 -0.023374 -0.101411 0.123871 -0.125474 0.046910 0.078564 9.863190 7.452563 -0.342522 3.022185 6.177086 -0.923260 15.959922 -0.004976 48 O 1.572762 3.299188 6.575765 -0.713492 47.084283 0.69362417E+03 0.17751797E+05 10.313912 8.154665 0.141499 2.052788 0.996603 30.228777 81.697999 0.665685 0.359517 -1.139807 -0.036093 0.038617 -0.007150 0.053340 -0.037027 0.002001 0.007880 -0.104942 0.199118 -0.097519 0.029737 0.067782 11.896542 10.695114 -3.821756 3.075921 16.502070 -4.273384 8.492441 -0.003579 49 O -0.205251 4.376710 5.915261 -0.604268 30.809078 0.49070470E+03 0.11475887E+05 7.622706 6.741075 0.794386 2.308270 0.997552 27.280995 69.650917 0.754173 0.347272 -1.153905 0.010728 0.034223 -0.047215 0.059292 -0.001842 0.011364 0.044360 0.133282 0.085019 -0.096772 0.037426 0.059346 8.092853 11.953806 1.082684 1.205776 6.854539 0.329625 5.470213 -0.004447 50 O 6.973755 2.680254 4.632260 -0.582589 37.281426 0.56088230E+03 0.13651502E+05 8.871524 7.375172 0.214583 2.096668 0.997799 28.619584 76.145583 0.691980 0.363667 -1.133265 -0.018237 0.025600 -0.082676 0.088449 0.083307 -0.026843 0.023300 -0.102305 0.124708 -0.125791 0.047129 0.078662 9.861758 7.451083 -0.342510 -3.021748 6.176106 0.922858 15.958087 -0.004904 51 O 1.596501 9.066258 6.575765 -0.712639 47.059815 0.69320135E+03 0.17737840E+05 10.309050 8.150917 0.147103 2.054470 0.996666 30.224298 81.672185 0.666009 0.359406 -1.139923 0.036440 -0.039325 -0.007737 0.054168 -0.037299 -0.002297 -0.007254 -0.105636 0.198871 -0.097923 0.030441 0.067482 11.890718 10.690223 -3.821538 -3.074536 16.493389 4.271104 8.488541 -0.003539 52 O 3.374509 7.988734 5.915261 -0.604314 30.835672 0.49124792E+03 0.11492276E+05 7.628726 6.746272 0.800781 2.310073 0.997543 27.286415 69.685970 0.753603 0.347423 -1.153728 -0.011193 -0.034931 -0.047540 0.060046 -0.002040 -0.010986 -0.044747 0.134749 0.084141 -0.097573 0.038016 0.059557 8.099295 11.962879 1.083879 -1.206807 6.860777 -0.329967 5.474227 -0.004411 53 O -1.487688 11.103594 11.670886 -0.583766 37.289777 0.56110209E+03 0.13657852E+05 8.871782 7.375627 0.218280 2.097441 0.997781 28.627631 76.163631 0.692115 0.363569 -1.133369 -0.031245 0.005190 -0.081605 0.087536 0.091418 -0.032686 0.013989 -0.067986 0.123860 -0.125461 0.046918 0.078543 9.861953 6.687576 -0.712616 -2.148364 6.940381 2.316863 15.957902 -0.004954 54 O 3.574936 4.914783 13.614391 -0.713589 47.070947 0.69340154E+03 0.17744260E+05 10.310853 8.152440 0.143891 2.053508 0.996627 30.227061 81.682887 0.665904 0.359436 -1.139898 0.050441 -0.015742 -0.007259 0.053336 0.018326 0.006336 0.005044 0.123504 0.199238 -0.097722 0.029873 0.067849 11.892813 18.391525 -0.089741 -5.185136 8.796882 0.904396 8.490031 -0.003594 55 O 5.319880 3.784499 12.953886 -0.604262 30.808507 0.49069676E+03 0.11475648E+05 7.622560 6.740990 0.793731 2.308050 0.997549 27.281044 69.650740 0.754183 0.347269 -1.153908 0.026099 0.024592 -0.047230 0.059301 -0.053430 0.034962 0.029590 -0.079626 0.084920 -0.096736 0.037398 0.059337 8.092654 6.974052 -1.329687 -0.229035 11.833754 1.228792 5.470156 -0.004460 56 O 0.663001 9.505486 11.670886 -0.582611 37.275748 0.56077767E+03 0.13648211E+05 8.870282 7.374191 0.214981 2.096794 0.997800 28.618574 76.138860 0.692073 0.363638 -1.133297 0.030984 -0.005270 -0.082692 0.088463 0.091754 0.032653 -0.014009 -0.067394 0.124698 -0.125774 0.047134 0.078640 9.860343 6.686444 -0.712417 2.147769 6.938959 -2.316659 15.955626 -0.004909 57 O 8.754594 7.450685 13.614391 -0.712656 47.048148 0.69300540E+03 0.17731304E+05 10.306692 8.149225 0.148849 2.055027 0.996681 30.221888 81.658126 0.666154 0.359358 -1.139978 -0.051245 0.015780 -0.007823 0.054187 0.018424 -0.005654 -0.005009 0.124353 0.198939 -0.098110 0.030581 0.067529 11.887823 18.384653 -0.091282 5.182890 8.792133 -0.904286 8.486683 -0.003582 58 O 7.009644 8.580966 12.953886 -0.604348 30.838066 0.49129913E+03 0.11493777E+05 7.629111 6.746622 0.801546 2.310282 0.997550 27.287627 69.690054 0.753583 0.347423 -1.153728 -0.026574 -0.025330 -0.047553 0.060075 -0.054166 -0.035466 -0.029428 -0.080241 0.084239 -0.097589 0.038018 0.059571 8.099691 6.980363 -1.330186 0.229189 11.844189 -1.229954 5.474520 -0.004428 59 O -1.600321 10.923880 9.444991 -0.583805 37.293059 0.56116509E+03 0.13659785E+05 8.872330 7.376069 0.218835 2.097594 0.997787 28.628870 76.168340 0.692090 0.363572 -1.133366 -0.018288 0.025891 0.081597 0.087538 0.083330 0.026816 -0.023415 -0.101361 0.123772 -0.125457 0.046859 0.078597 9.862574 7.452087 -0.342515 3.022003 6.176718 -0.923291 15.958918 -0.004944 60 O 6.176606 9.066260 7.501486 -0.713660 47.077354 0.69351021E+03 0.17747723E+05 10.311669 8.152995 0.144306 2.053579 0.996632 30.229466 81.690759 0.665892 0.359429 -1.139905 0.036001 -0.038601 0.007278 0.053283 -0.037146 0.001844 0.007961 -0.105214 0.199450 -0.097747 0.029816 0.067932 11.893856 10.692384 -3.820858 3.075018 16.498535 -4.272393 8.490649 -0.003532 61 O -1.205581 7.988738 8.161990 -0.604177 30.805963 0.49064418E+03 0.11474137E+05 7.622301 6.740773 0.793030 2.307888 0.997538 27.279153 69.645592 0.754169 0.347283 -1.153893 -0.010701 -0.034158 0.047185 0.059226 -0.001740 0.011311 0.044336 0.133312 0.084753 -0.096732 0.037392 0.059340 8.092379 11.952958 1.082658 1.205660 6.854211 0.329612 5.469968 -0.004433 62 O 0.775613 9.685194 9.444991 -0.582644 37.278177 0.56082367E+03 0.13649625E+05 8.870688 7.374519 0.215812 2.097042 0.997807 28.619490 76.142388 0.692053 0.363641 -1.133293 0.018262 -0.025638 0.082686 0.088475 0.083328 -0.026824 0.023366 -0.102230 0.124642 -0.125787 0.047091 0.078696 9.860799 7.450395 -0.342466 -3.021452 6.175594 0.922748 15.956409 -0.004894 63 O 6.152867 3.299190 7.501486 -0.712676 47.061848 0.69324127E+03 0.17739012E+05 10.308953 8.150837 0.147164 2.054406 0.996683 30.226069 81.675736 0.666055 0.359378 -1.139952 -0.036427 0.039306 0.007800 0.054154 -0.037429 -0.002193 -0.007317 -0.105999 0.199067 -0.098174 0.030597 0.067578 11.890598 10.690083 -3.821491 -3.074516 16.493190 4.271133 8.488521 -0.003574 64 O 4.374859 4.376714 8.161990 -0.604270 30.835171 0.49123588E+03 0.11491948E+05 7.628767 6.746287 0.801412 2.310308 0.997545 27.285624 69.684285 0.753584 0.347433 -1.153718 0.011148 0.034910 0.047516 0.060006 -0.001967 -0.010940 -0.044719 0.134858 0.084152 -0.097599 0.038029 0.059569 8.099352 11.963067 1.083889 -1.206805 6.860719 -0.329957 5.474270 -0.004438 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.998705 The total net atomic charge of the unit cell is 0.000003 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= 21516 The rms potential error without charges in kcal/mol is= 7.17467 The rms potential error with partial charges in kcal/mol is= 1.38764 The RRMSE value at monopole order= 0.19341 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.39299 The RRMSE value at monopole order with cloud penetration is= 0.19415 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74336 The RRMSE value at dipole order= 0.10361 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73916 The RRMSE value at dipole order with cloud penetration= 0.10302 ****************************************************** 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.