100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.671000 0.000000 0.000000 }, { -2.340492 11.658999 0.000000 }, { -2.464365 -5.636082 12.914895 }] Er 8.250204 -4.721920 11.562835 2.094437 Er 3.267018 7.499285 7.351804 2.111776 Er -1.384061 10.744837 1.352060 2.094438 Er 3.599125 -1.476368 5.563091 2.111776 C 6.466916 3.665653 11.642778 0.731678 C 6.168853 2.372293 10.916961 -0.215457 C 4.891010 1.856501 10.885965 0.168365 C 4.573742 0.732158 10.157565 0.164137 C 5.553148 0.066538 9.425290 -0.223278 C 6.838254 0.569815 9.476950 0.164671 C 7.142456 1.708713 10.204059 0.162647 C 5.177613 -1.041759 8.483795 0.715212 C -0.594240 -4.641063 11.508463 0.683717 C 0.890707 -4.723715 11.361233 -0.226156 C -0.786963 5.728936 11.229501 0.181782 C 0.587441 5.673763 11.048693 0.160437 C 1.344524 6.818798 10.978952 -0.216232 C 3.031559 -3.636224 11.108101 0.154614 C 1.668289 -3.575708 11.295367 0.178214 C 2.829243 6.797016 10.692242 0.741419 C 6.373619 7.279108 8.278448 0.722439 C 7.827613 7.354626 7.910373 -0.210777 C -3.148603 6.233698 7.526801 0.162974 C -1.780292 6.236566 7.367948 0.183446 C -1.024994 7.395786 7.583626 -0.229889 C 0.603319 -3.126720 7.955575 0.180112 C -0.763071 -3.142236 8.087307 0.159472 C 0.449017 7.386817 7.451894 0.678333 C 0.399227 2.357264 1.272117 0.731678 C 0.697290 3.650624 1.997934 -0.215457 C 1.975133 4.166416 2.028930 0.168365 C 2.292401 5.290759 2.757330 0.164137 C 1.312995 5.956379 3.489605 -0.223278 C 0.027889 5.453102 3.437945 0.164671 C -0.276313 4.314204 2.710836 0.162646 C 1.688530 7.064676 4.431100 0.715211 C 7.460383 10.663980 1.406432 0.683717 C 5.975436 10.746632 1.553662 -0.226155 C 7.653106 0.293981 1.685394 0.181782 C 6.278702 0.349154 1.866202 0.160437 C 5.521619 -0.795881 1.935943 -0.216232 C 3.834584 9.659141 1.806794 0.154615 C 5.197854 9.598625 1.619528 0.178214 C 4.036900 -0.774099 2.222653 0.741420 C 0.492524 -1.256191 4.636447 0.722439 C -0.961470 -1.331709 5.004522 -0.210777 C 10.014746 -0.210781 5.388094 0.162974 C 8.646435 -0.213649 5.546947 0.183446 C 7.891137 -1.372869 5.331269 -0.229889 C 6.262824 9.149637 4.959320 0.180112 C 7.629214 9.165153 4.827588 0.159472 C 6.417126 -1.363900 5.463001 0.678333 O 5.858313 4.661557 11.190757 -0.634281 O 7.246533 3.613819 12.619144 -0.665804 O 5.797760 -2.143329 8.614235 -0.650103 O 4.312084 -0.739731 7.631411 -0.671209 O -1.223028 -3.738481 10.936333 -0.594929 O -3.551351 6.127355 12.181329 -0.770359 O 5.952754 -5.013035 11.660859 -0.642699 O 3.167128 6.964793 9.516986 -0.691969 O 6.132574 6.654657 9.321971 -0.669658 O 5.542879 7.811979 7.503554 -0.651506 O 1.058503 8.466153 7.121273 -0.781329 O 1.103444 6.359798 7.694694 -0.590900 O 1.007830 1.361360 1.724138 -0.634281 O -0.380390 2.409098 0.295751 -0.665805 O 1.068383 8.166246 4.300660 -0.650103 O 2.554059 6.762648 5.283484 -0.671209 O 8.089171 9.761398 1.978562 -0.594929 O 10.417494 -0.104438 0.733566 -0.770359 O 0.913389 11.035952 1.254036 -0.642698 O 3.699015 -0.941876 3.397909 -0.691969 O 0.733569 -0.631740 3.592924 -0.669658 O 1.323264 -1.789062 5.411341 -0.651506 O 5.807640 -2.443236 5.793622 -0.781329 O 5.762699 -0.336881 5.220201 -0.590899 F 3.907762 2.459516 11.563997 -0.105870 F 3.307848 0.294111 10.140776 -0.100346 F 7.797947 0.001043 8.749841 -0.100428 F -3.285067 2.198180 10.151107 -0.101742 F -1.464376 4.581613 11.224335 -0.090129 F 1.178168 4.483097 10.913086 -0.096747 F 3.731921 -2.493521 11.038361 -0.099088 F 1.110510 -2.375190 11.427099 -0.085977 F 7.855724 5.089149 7.317580 -0.103462 F -1.187236 5.110333 6.980501 -0.088731 F 1.253363 -1.998792 8.261658 -0.096564 F -1.391456 -2.023795 8.460548 -0.094265 F 2.958381 3.563401 1.350898 -0.105870 F 3.558295 5.728806 2.774119 -0.100347 F -0.931804 6.021874 4.165054 -0.100428 F -1.519790 3.824737 2.763788 -0.101742 F 8.330519 1.441304 1.690560 -0.090128 F 5.687975 1.539820 2.001809 -0.096747 F 3.134222 8.516438 1.876534 -0.099088 F 5.755633 8.398107 1.487796 -0.085977 F -0.989581 0.933768 5.597315 -0.103462 F 8.053379 0.912584 5.934394 -0.088730 F 5.612780 8.021709 4.653237 -0.096564 F 8.257599 8.046712 4.454347 -0.094265 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 8.250204 -4.721920 11.562835 2.094437 93.980846 0.19340785E+04 0.58519281E+05 13.634356 11.757140 2.305727 2.521386 0.999927 66.503754 146.151874 0.755302 0.268016 -1.340762 -0.033217 0.011628 -0.001176 0.035213 -0.083066 -0.031917 -0.022528 -0.182435 -0.030553 -0.130273 0.001135 0.129138 15.880398 18.428095 1.451919 0.769771 11.205639 -0.409766 18.007460 -0.000020 2 Er 3.267018 7.499285 7.351804 2.111776 93.755169 0.18334459E+04 0.54777803E+05 13.644891 11.428674 2.281579 2.517531 0.999936 66.124099 144.742693 0.767388 0.267150 -1.340881 0.034298 -0.021370 -0.006554 0.040939 -0.078131 -0.065122 0.007844 -0.197114 -0.059637 -0.144391 0.003056 0.141335 16.257971 18.853110 1.410299 2.247907 10.551070 -1.273177 19.369734 -0.000006 3 Er -1.384061 10.744837 1.352060 2.094438 93.980717 0.19340755E+04 0.58519167E+05 13.634342 11.757130 2.305727 2.521386 0.999927 66.503738 146.151803 0.755303 0.268016 -1.340762 0.033216 -0.011627 0.001176 0.035212 -0.083065 -0.031917 -0.022528 -0.182435 -0.030554 -0.130273 0.001136 0.129138 15.880379 18.428072 1.451916 0.769769 11.205628 -0.409768 18.007437 -0.000020 4 Er 3.599125 -1.476368 5.563091 2.111776 93.755111 0.18334448E+04 0.54777762E+05 13.644884 11.428670 2.281579 2.517532 0.999936 66.124099 144.742678 0.767388 0.267150 -1.340881 -0.034298 0.021368 0.006553 0.040937 -0.078131 -0.065122 0.007844 -0.197113 -0.059637 -0.144390 0.003056 0.141334 16.257960 18.853099 1.410297 2.247904 10.551066 -1.273179 19.369717 -0.000007 5 C 6.466916 3.665653 11.642778 0.731678 21.432243 0.22474165E+03 0.45837709E+04 7.511221 5.557368 -0.488005 1.928368 0.997840 21.520529 62.091990 0.582748 0.515331 -0.986185 0.011540 0.029964 0.015425 0.035622 0.021846 -0.080157 -0.030076 0.111519 0.022519 -0.072406 -0.047621 0.120026 9.104561 6.219886 0.432773 2.518527 12.436317 2.991538 8.657479 0.000029 6 C 6.168853 2.372293 10.916961 -0.215457 46.573404 0.53094448E+03 0.13063823E+05 11.215604 7.660927 -0.224955 1.903778 0.998589 30.262606 87.718469 0.600537 0.414519 -1.070171 0.000554 0.011415 0.009458 0.014834 -0.014537 0.023455 -0.046221 -0.015225 0.114282 -0.039141 -0.034235 0.073377 14.499969 11.352059 2.332828 -0.009343 20.914470 8.975255 11.233380 -0.000005 7 C 4.891010 1.856501 10.885965 0.168365 34.033003 0.38665632E+03 0.88003596E+04 9.145586 6.646001 0.070299 2.022766 0.999779 26.282317 73.593042 0.628208 0.428378 -1.059980 -0.046417 0.086158 0.073887 0.122626 -0.031124 -0.025515 -0.001703 0.038171 0.006445 -0.042593 -0.003799 0.046391 11.031290 10.217893 1.640395 -0.616663 14.202700 5.895765 8.673277 0.000009 8 C 4.573742 0.732158 10.157565 0.164137 35.417939 0.40570919E+03 0.93569386E+04 9.453514 6.852079 -0.016508 1.992845 0.999727 26.695596 75.541746 0.611964 0.433971 -1.055280 -0.094582 -0.073277 -0.034562 0.124538 0.010359 -0.000287 -0.015396 0.070388 -0.033135 -0.039347 -0.002985 0.042332 11.430381 10.085323 1.551262 -0.721277 14.751702 6.404690 9.454118 0.000011 9 C 5.553148 0.066538 9.425290 -0.223278 47.629835 0.55494860E+03 0.13843773E+05 11.464090 7.889041 -0.292772 1.878091 0.998495 30.968757 91.190997 0.583818 0.420559 -1.063416 -0.001710 -0.010059 -0.006843 0.012286 -0.021926 0.013030 -0.044650 -0.035620 0.038253 -0.038128 -0.025579 0.063706 14.685015 12.062551 2.875833 0.640804 18.793008 9.559729 13.199486 -0.000004 10 C 6.838254 0.569815 9.476950 0.164671 34.321906 0.39504026E+03 0.90514044E+04 9.231524 6.743668 0.051013 2.014745 0.999778 26.552326 74.918320 0.619226 0.431700 -1.056546 0.046543 -0.077003 -0.080080 0.120451 -0.032018 -0.023548 0.002694 0.038750 -0.011127 -0.038530 -0.010048 0.048577 11.098105 10.468833 1.409926 -0.586280 13.761509 6.005098 9.063972 0.000006 11 C 7.142456 1.708713 10.204059 0.162647 34.476071 0.39803647E+03 0.91272500E+04 9.255681 6.765575 0.072362 2.022391 0.999795 26.488245 74.498717 0.619400 0.431239 -1.057992 0.089445 0.078241 0.024099 0.121255 0.011872 0.003851 -0.012489 0.072069 -0.043630 -0.037863 -0.007406 0.045269 11.110684 9.871211 1.050454 -0.772358 14.457884 6.188059 9.002959 0.000012 12 C 5.177613 -1.041759 8.483795 0.715212 21.467060 0.23347483E+03 0.48227945E+04 7.573260 5.696980 -0.600565 1.883329 0.997105 22.221105 65.195324 0.568810 0.521291 -0.980233 -0.017183 -0.024181 -0.023625 0.037922 0.036083 -0.073446 -0.036693 0.085778 -0.020785 -0.066212 -0.048320 0.114531 9.050203 6.604860 0.159727 2.516386 11.325329 3.302770 9.220421 0.000028 13 C -0.594240 -4.641063 11.508463 0.683717 21.308098 0.23065443E+03 0.47539805E+04 7.495062 5.631622 -0.425333 1.937890 0.997664 22.440508 65.942641 0.576334 0.515628 -0.982108 -0.019652 -0.014825 0.016441 0.029602 0.016472 0.017584 0.079580 -0.131325 0.157953 -0.094621 -0.033863 0.128485 8.906839 13.200840 0.280789 -1.436481 6.575091 -2.330309 6.944585 0.000017 14 C 0.890707 -4.723715 11.361233 -0.226156 42.895732 0.56797659E+03 0.14308353E+05 10.831509 8.072280 -0.362411 1.862919 0.997515 31.293289 93.817862 0.565137 0.430223 -1.053170 -0.016820 0.000017 0.018234 0.024807 0.004500 0.006310 -0.009317 -0.009865 0.089004 -0.023217 -0.009057 0.032274 13.052924 21.932085 0.569600 -2.653437 10.526050 -0.692279 6.700637 -0.000000 15 C -0.786963 5.728936 11.229501 0.181782 30.887763 0.41456711E+03 0.96582131E+04 8.757751 7.026586 -0.062097 1.981507 0.999696 26.938402 77.797895 0.588680 0.446607 -1.042831 -0.099098 -0.066642 0.014144 0.120256 0.030672 -0.005094 0.001209 -0.045674 -0.036136 -0.033432 -0.010857 0.044289 9.772178 14.519654 0.093929 -1.426303 9.384983 -0.208781 5.411898 0.000007 16 C 0.587441 5.673763 11.048693 0.160437 31.341515 0.41835623E+03 0.97608486E+04 8.824603 7.051758 -0.014013 2.000083 0.999242 26.970160 77.742947 0.588959 0.445738 -1.044176 0.092182 -0.077139 -0.025092 0.122790 -0.022486 -0.004952 0.007856 -0.068941 -0.033304 -0.035870 -0.012190 0.048060 9.853609 14.547230 0.458435 -1.511391 9.651057 -0.548488 5.362539 0.000010 17 C 1.344524 6.818798 10.978952 -0.216232 41.722917 0.56344635E+03 0.14158556E+05 10.612752 8.032473 -0.363938 1.860751 0.998082 31.159036 93.141335 0.567626 0.429415 -1.054207 0.015093 -0.002350 -0.004789 0.016008 -0.007454 0.021153 0.000356 -0.001234 0.191701 -0.042067 -0.026282 0.068349 12.625465 20.883035 0.350607 -2.491762 10.383145 -0.720460 6.610214 0.000004 18 C 3.031559 -3.636224 11.108101 0.154614 31.135403 0.41067087E+03 0.95490822E+04 8.814207 6.997847 0.094338 2.036013 0.999395 26.974648 77.939691 0.589077 0.447163 -1.042047 0.101021 0.073453 -0.009627 0.125273 0.031021 -0.003125 -0.002401 -0.070424 -0.027841 -0.042418 -0.009334 0.051752 9.922514 14.517430 0.217898 -1.585611 9.985816 -0.427694 5.264297 0.000003 19 C 1.668289 -3.575708 11.295367 0.178214 31.386806 0.41784370E+03 0.97618441E+04 8.897195 7.081775 -0.097824 1.971296 0.999428 27.051282 78.446237 0.582487 0.450092 -1.039940 -0.091457 0.071559 0.025323 0.118854 -0.024910 0.000190 -0.000700 -0.057817 -0.041727 -0.031206 -0.013918 0.045123 10.000356 14.837412 0.857332 -1.830034 9.667349 -0.201762 5.496307 0.000009 20 C 2.829243 6.797016 10.692242 0.741419 22.887627 0.21904113E+03 0.44472236E+04 7.793270 5.493012 -0.511079 1.919066 0.998003 21.551256 62.420081 0.584004 0.516567 -0.983750 0.034662 -0.014979 -0.011179 0.039380 -0.007659 -0.002566 0.020727 -0.185916 -0.143763 -0.069465 -0.050352 0.119817 9.461619 12.832431 -0.612984 0.582972 4.654614 -1.933753 10.897811 0.000023 21 C 6.373619 7.279108 8.278448 0.722439 24.054075 0.22565297E+03 0.46115090E+04 7.989326 5.534846 -0.476228 1.919703 0.998206 21.909387 63.478548 0.588712 0.509098 -0.988226 -0.031971 -0.003149 0.005203 0.032544 0.005819 0.004269 0.061417 -0.167547 -0.096955 -0.068158 -0.056150 0.124308 9.842152 13.261730 -1.225085 0.261064 6.179831 -3.355959 10.084896 0.000022 22 C 7.827613 7.354626 7.910373 -0.210777 42.191701 0.56670525E+03 0.14281020E+05 10.748098 8.088212 -0.468382 1.828060 0.997447 31.332753 94.224842 0.561468 0.432892 -1.050608 -0.016723 0.000540 0.003357 0.017066 -0.006594 0.034255 -0.025373 -0.008740 0.157503 -0.043289 -0.028770 0.072058 12.877116 21.193284 0.068489 -3.429258 10.064722 0.485340 7.373343 0.000001 23 C -3.148603 6.233698 7.526801 0.162974 31.060760 0.40777402E+03 0.94514959E+04 8.764991 6.951848 0.083220 2.031760 0.999747 26.756882 76.829117 0.594583 0.444439 -1.045127 -0.099096 -0.074476 -0.006829 0.124150 0.028372 0.002198 0.005986 -0.063992 -0.009244 -0.041223 -0.003924 0.045147 9.775649 14.151142 -0.328826 -1.799183 9.646774 1.288312 5.529029 0.000008 24 C -1.780292 6.236566 7.367948 0.183446 31.580179 0.41767529E+03 0.97446265E+04 8.899822 7.063003 -0.081962 1.976558 0.999609 26.888336 77.600215 0.586149 0.447890 -1.042530 0.094662 -0.066386 -0.035109 0.120833 -0.025849 -0.002878 0.002481 -0.056036 -0.038909 -0.031805 -0.012996 0.044801 9.926808 14.357592 0.695026 -1.555023 9.703978 1.375038 5.718854 0.000010 25 C -1.024994 7.395786 7.583626 -0.229889 43.303643 0.57520070E+03 0.14534969E+05 10.887380 8.112812 -0.373226 1.858023 0.997273 31.441365 94.380760 0.564881 0.429096 -1.053949 0.010595 0.003182 -0.016696 0.020029 -0.000774 0.002083 -0.019423 -0.025420 0.044463 -0.020254 -0.009893 0.030147 13.104666 22.259903 1.103386 -2.228860 10.270674 0.691750 6.783421 0.000000 26 C 0.603319 -3.126720 7.955575 0.180112 31.149457 0.42564539E+03 0.10017994E+05 8.920222 7.192342 -0.282330 1.911376 0.999083 27.447644 80.618944 0.571017 0.455747 -1.033824 0.099461 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57.731485 0.92492402E+03 0.25568749E+05 12.130168 9.597640 -0.263510 1.896006 0.997043 32.979381 94.209014 0.593265 0.373469 -1.123202 -0.088075 0.002910 0.064332 0.109107 0.053476 -0.010663 0.046416 -0.083169 0.067181 -0.087855 0.005922 0.081933 14.650600 16.959877 5.285085 -4.891106 12.690335 -4.855210 14.301587 -0.000014 71 O 0.913389 11.035952 1.254036 -0.642698 45.434684 0.62492853E+03 0.15594406E+05 10.224742 7.789826 0.257341 2.125959 0.993670 28.719181 76.841573 0.674080 0.364130 -1.135281 0.068262 0.050709 -0.024824 0.088585 -0.018490 0.053235 0.005037 -0.112252 0.027961 -0.091905 0.036919 0.054986 12.359413 16.226361 -2.351160 6.479837 6.531933 -2.834634 14.319945 -0.000022 72 O 3.699015 -0.941876 3.397909 -0.691969 47.470245 0.67260751E+03 0.17165553E+05 10.547786 8.136856 0.062533 2.032072 0.996370 30.271218 83.009946 0.650170 0.369133 -1.126800 0.013940 0.021193 -0.073197 0.077468 0.001039 -0.020414 0.016338 -0.188000 -0.084505 -0.087209 -0.022817 0.110026 12.463118 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0.903400 2.541353 0.998533 18.170072 39.649196 1.018052 0.338540 -1.168310 0.099025 0.026985 -0.008311 0.102972 0.061727 0.006628 0.000245 0.149161 -0.169672 -0.068869 -0.056441 0.125310 4.345545 5.606184 1.320344 -0.004679 4.224514 0.282778 3.205938 -0.000003 79 F 7.797947 0.001043 8.749841 -0.100428 14.768733 0.18941142E+03 0.34588222E+04 4.631891 4.143443 1.005542 2.585222 0.998490 18.095034 39.586109 0.986816 0.339897 -1.171091 -0.083735 0.038604 0.053742 0.106724 -0.055840 -0.068143 0.042561 0.055283 0.008708 -0.063762 -0.053525 0.117287 4.953098 5.233026 -1.433297 -1.656062 4.686336 1.484399 4.939932 0.000000 80 F -3.285067 2.198180 10.151107 -0.101742 12.505230 0.16080191E+03 0.28260554E+04 4.098424 3.791727 1.040273 2.591553 0.998969 18.039421 39.051112 1.039447 0.335285 -1.172001 -0.102631 -0.034378 0.011408 0.108836 0.064153 -0.002724 -0.003929 0.130471 -0.178222 -0.063489 -0.057798 0.121288 4.180464 5.414602 1.262961 0.019105 4.042569 0.290149 3.084220 -0.000005 81 F 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-0.051304 0.123879 4.630689 4.485676 1.804241 -0.359591 6.037446 -0.539199 3.368945 -0.000005 84 F 1.110510 -2.375190 11.427099 -0.085977 12.350689 0.16577873E+03 0.29371218E+04 4.067769 3.868913 0.916688 2.555528 0.998400 17.940100 39.050107 1.021016 0.338595 -1.168604 0.026067 -0.089408 -0.011320 0.093816 -0.074705 -0.002066 0.013887 -0.111909 -0.182539 -0.066751 -0.057969 0.124720 4.091895 3.746217 -0.903683 -0.299622 5.128572 0.360331 3.400896 -0.000005 85 F 7.855724 5.089149 7.317580 -0.103462 11.917720 0.15424967E+03 0.26809701E+04 3.943749 3.691990 1.118475 2.619158 0.999217 17.913691 38.475899 1.063434 0.331381 -1.176263 0.050994 0.090440 0.020052 0.105745 0.082564 0.010367 0.022205 -0.088063 -0.149821 -0.069005 -0.052992 0.121997 4.008742 3.720609 1.196480 0.082226 5.268573 0.372843 3.037042 -0.000010 86 F -1.187236 5.110333 6.980501 -0.088731 12.416821 0.16304485E+03 0.28746265E+04 4.077133 3.821197 0.970245 2.569325 0.998901 17.923488 38.827257 1.034448 0.335833 -1.171844 -0.025905 0.086307 0.031266 0.095381 -0.075124 -0.024445 0.045134 -0.083122 -0.130528 -0.064689 -0.058688 0.123376 4.148736 3.706400 -0.942198 -0.534703 5.191085 0.886294 3.548721 -0.000004 87 F 1.253363 -1.998792 8.261658 -0.096564 13.786787 0.19084925E+03 0.35050468E+04 4.436425 4.202394 0.785175 2.507751 0.997339 18.274179 40.596152 0.961100 0.347004 -1.160604 -0.034973 -0.086906 -0.022320 0.096301 0.071471 0.026052 0.038732 -0.073289 -0.156399 -0.065187 -0.053901 0.119087 4.516316 4.669431 1.359226 0.377065 4.982024 0.297855 3.897494 -0.000007 88 F -1.391456 -2.023795 8.460548 -0.094265 13.206671 0.17827775E+03 0.32157384E+04 4.280732 4.031644 1.005308 2.589523 0.998367 18.073939 39.665525 0.993171 0.341899 -1.166043 0.045236 -0.090520 -0.019473 0.103051 -0.071092 -0.019586 0.037114 -0.086385 -0.118897 -0.063464 -0.050961 0.114424 4.380991 4.366117 -1.498117 -0.320595 5.101955 0.302010 3.674901 -0.000008 89 F 2.958381 3.563401 1.350898 -0.105870 14.130277 0.17905624E+03 0.32222267E+04 4.470324 4.002035 1.099643 2.613770 0.999159 18.049964 39.125618 1.014696 0.335431 -1.175650 -0.082094 0.042831 0.052267 0.106329 -0.061388 -0.066178 0.040137 0.051424 -0.028936 -0.062931 -0.055250 0.118182 4.767836 5.003231 -1.393075 -1.553663 4.737100 1.478505 4.563177 0.000002 90 F 3.558295 5.728806 2.774119 -0.100347 13.001187 0.16763171E+03 0.29790848E+04 4.231442 3.890161 0.903401 2.541353 0.998533 18.170078 39.649227 1.018050 0.338540 -1.168310 -0.099025 -0.026984 0.008311 0.102972 0.061727 0.006628 0.000245 0.149161 -0.169671 -0.068869 -0.056441 0.125310 4.345553 5.606195 1.320347 -0.004679 4.224521 0.282779 3.205943 -0.000003 91 F -0.931804 6.021874 4.165054 -0.100428 14.768750 0.18941169E+03 0.34588285E+04 4.631896 4.143447 1.005542 2.585222 0.998490 18.095036 39.586125 0.986815 0.339898 -1.171091 0.083735 -0.038604 -0.053743 0.106724 -0.055840 -0.068143 0.042560 0.055283 0.008708 -0.063762 -0.053525 0.117287 4.953103 5.233031 -1.433299 -1.656064 4.686341 1.484402 4.939937 -0.000000 92 F -1.519790 3.824737 2.763788 -0.101742 12.505297 0.16080297E+03 0.28260791E+04 4.098443 3.791743 1.040265 2.591550 0.998969 18.039439 39.051204 1.039443 0.335286 -1.172001 0.102631 0.034378 -0.011407 0.108836 0.064154 -0.002724 -0.003929 0.130471 -0.178223 -0.063489 -0.057799 0.121288 4.180484 5.414630 1.262970 0.019105 4.042588 0.290152 3.084233 -0.000005 93 F 8.330519 1.441304 1.690560 -0.090128 13.518524 0.17986792E+03 0.32489700E+04 4.351314 4.046062 0.929032 2.560336 0.998311 18.025420 39.480988 0.993508 0.341305 -1.167506 -0.037410 -0.093467 -0.004762 0.100788 0.076804 0.001230 0.001384 -0.072512 -0.173824 -0.058004 -0.055918 0.113922 4.482978 4.672698 1.622896 -0.018665 5.413119 -0.020538 3.363115 -0.000008 94 F 5.687975 1.539820 2.001809 -0.096747 12.060669 0.15812921E+03 0.27659779E+04 3.979798 3.751640 1.208069 2.657671 0.999362 17.878282 38.543293 1.049079 0.333781 -1.173949 0.043485 -0.096632 -0.006281 0.106151 -0.073425 -0.006747 0.013063 -0.107489 -0.156353 -0.064935 -0.053385 0.118320 4.033510 3.875958 -1.286217 -0.061002 5.151860 0.069725 3.072711 -0.000011 95 F 3.134222 8.516438 1.876534 -0.099088 13.744919 0.18030609E+03 0.32579404E+04 4.417269 4.049731 1.141568 2.638213 0.998882 18.041305 39.485517 0.993803 0.341093 -1.168019 0.052548 0.085141 0.002881 0.100092 0.087661 -0.012096 -0.014980 -0.083313 -0.148274 -0.072575 -0.051304 0.123878 4.630681 4.485668 1.804236 -0.359590 6.037435 -0.539198 3.368940 -0.000005 96 F 5.755633 8.398107 1.487796 -0.085977 12.350683 0.16577863E+03 0.29371196E+04 4.067768 3.868912 0.916690 2.555529 0.998400 17.940098 39.050096 1.021016 0.338595 -1.168604 -0.026067 0.089408 0.011321 0.093816 -0.074705 -0.002066 0.013887 -0.111909 -0.182539 -0.066751 -0.057970 0.124720 4.091893 3.746215 -0.903683 -0.299621 5.128570 0.360330 3.400895 -0.000005 97 F -0.989581 0.933768 5.597315 -0.103462 11.917684 0.15424908E+03 0.26809571E+04 3.943738 3.691981 1.118477 2.619159 0.999217 17.913681 38.475848 1.063436 0.331381 -1.176264 -0.050994 -0.090440 -0.020052 0.105744 0.082564 0.010367 0.022205 -0.088062 -0.149821 -0.069005 -0.052992 0.121997 4.008731 3.720600 1.196475 0.082226 5.268558 0.372841 3.037035 -0.000010 98 F 8.053379 0.912584 5.934394 -0.088730 12.416810 0.16304468E+03 0.28746225E+04 4.077130 3.821194 0.970248 2.569326 0.998901 17.923482 38.827235 1.034449 0.335833 -1.171845 0.025905 -0.086307 -0.031267 0.095381 -0.075124 -0.024445 0.045134 -0.083122 -0.130528 -0.064689 -0.058688 0.123376 4.148733 3.706398 -0.942197 -0.534702 5.191082 0.886293 3.548719 -0.000004 99 F 5.612780 8.021709 4.653237 -0.096564 13.786783 0.19084916E+03 0.35050448E+04 4.436425 4.202393 0.785177 2.507753 0.997339 18.274172 40.596133 0.961100 0.347004 -1.160604 0.034973 0.086906 0.022320 0.096301 0.071471 0.026052 0.038732 -0.073289 -0.156399 -0.065187 -0.053901 0.119087 4.516316 4.669431 1.359226 0.377065 4.982023 0.297855 3.897493 -0.000007 100 F 8.257599 8.046712 4.454347 -0.094265 13.206672 0.17827777E+03 0.32157387E+04 4.280732 4.031644 1.005312 2.589524 0.998367 18.073935 39.665517 0.993171 0.341899 -1.166043 -0.045236 0.090520 0.019472 0.103050 -0.071092 -0.019586 0.037115 -0.086385 -0.118896 -0.063464 -0.050960 0.114424 4.380991 4.366117 -1.498118 -0.320595 5.101956 0.302010 3.674901 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000145 The total net atomic charge of the unit cell is -0.000000 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= 53539 The rms potential error without charges in kcal/mol is= 8.60830 The rms potential error with partial charges in kcal/mol is= 1.38771 The RRMSE value at monopole order= 0.16121 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.36949 The RRMSE value at monopole order with cloud penetration is= 0.15909 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42012 The RRMSE value at dipole order= 0.04880 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42126 The RRMSE value at dipole order with cloud penetration= 0.04894 ****************************************************** 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.