82 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.522800 0.000000 0.000000 }, { -4.761400 8.246987 0.000000 }, { 0.000000 0.000000 17.470000 }] La -0.000000 5.497936 13.102500 1.988992 La 4.761400 2.749051 4.367500 1.988997 La 0.000000 0.000000 0.000000 1.743910 La 0.000000 0.000000 8.735000 1.743919 H 1.598402 5.527955 17.045479 0.115821 H 2.644005 4.909431 16.047942 0.127258 H -0.773251 4.098753 17.045479 0.115823 H -1.831711 3.502495 16.047942 0.127260 H -0.825151 6.867266 17.045479 0.115822 H -0.812295 8.082047 16.047942 0.127261 H 1.598402 5.527955 9.159521 0.115821 H 2.644005 4.909431 10.157058 0.127258 H -0.773251 4.098753 9.159521 0.115823 H -1.831711 3.502495 10.157058 0.127260 H -0.825151 6.867266 9.159521 0.115822 H -0.812295 8.082047 10.157058 0.127260 H 6.359802 2.719032 0.424521 0.115822 H 7.405405 3.337556 1.422058 0.127259 H 3.988149 4.148234 0.424521 0.115823 H 2.929689 4.744492 1.422058 0.127260 H 3.936249 1.379721 0.424521 0.115822 H 3.949105 0.164940 1.422058 0.127261 H 6.359802 2.719032 8.310479 0.115821 H 7.405405 3.337556 7.312942 0.127258 H 3.988149 4.148234 8.310479 0.115823 H 2.929689 4.744492 7.312942 0.127259 H 3.936249 1.379721 8.310479 0.115822 H 3.949105 0.164940 7.312942 0.127261 C 2.225002 6.872214 15.630409 0.674505 C 2.419743 5.701967 16.559813 -0.180812 C 0.077611 2.883971 15.630409 0.674496 C -1.033224 3.300444 16.559813 -0.180815 C -2.302613 6.737788 15.630409 0.674506 C -1.386520 7.491563 16.559813 -0.180812 C 2.225002 6.872214 10.574591 0.674505 C 2.419743 5.701967 9.645187 -0.180812 C 0.077611 2.883971 10.574591 0.674496 C -1.033224 3.300444 9.645187 -0.180815 C -2.302613 6.737788 10.574591 0.674506 C -1.386520 7.491563 9.645187 -0.180812 C 6.986402 1.374773 1.839591 0.674505 C 7.181143 2.545020 0.910187 -0.180813 C 4.839011 5.363016 1.839591 0.674497 C 3.728176 4.946543 0.910187 -0.180815 C 2.458787 1.509199 1.839591 0.674506 C 3.374880 0.755424 0.910187 -0.180813 C 6.986402 1.374773 6.895409 0.674504 C 7.181143 2.545020 7.824813 -0.180813 C 4.839011 5.363016 6.895409 0.674496 C 3.728176 4.946543 7.824813 -0.180814 C 2.458787 1.509199 6.895409 0.674506 C 3.374880 0.755424 7.824813 -0.180812 O 1.312242 6.783972 14.763897 -0.674192 O 2.923500 7.908861 15.798121 -0.582309 O 0.457571 3.718566 14.763897 -0.674163 O 0.626124 1.760732 15.798121 -0.582306 O -1.769812 5.991436 14.763897 -0.674191 O -3.549624 6.824382 15.798121 -0.582309 O 1.312242 6.783972 11.441103 -0.674192 O 2.923500 7.908861 10.406879 -0.582310 O 0.457571 3.718566 11.441103 -0.674163 O 0.626124 1.760732 10.406879 -0.582307 O -1.769812 5.991436 11.441103 -0.674191 O -3.549624 6.824382 10.406879 -0.582310 O 6.073642 1.463015 2.706103 -0.674193 O 7.684900 0.338126 1.671879 -0.582309 O 5.218971 4.528421 2.706103 -0.674163 O 5.387524 6.486255 1.671879 -0.582306 O 2.991588 2.255551 2.706103 -0.674192 O 1.211776 1.422605 1.671879 -0.582309 O 6.073642 1.463015 6.028897 -0.674193 O 7.684900 0.338126 7.063121 -0.582310 O 5.218971 4.528421 6.028897 -0.674163 O 5.387524 6.486255 7.063121 -0.582307 O 2.991588 2.255551 6.028897 -0.674192 O 1.211776 1.422605 7.063121 -0.582310 O 3.462490 5.997209 0.000000 -0.204861 O -1.298910 2.249778 0.000000 -0.204861 O 2.597820 0.000000 0.000000 -0.204863 O 3.462490 5.997209 8.735000 -0.204862 O -1.298910 2.249778 8.735000 -0.204862 O 2.597820 0.000000 8.735000 -0.204864 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 La -0.000000 5.497936 13.102500 1.988992 253.667562 0.57203832E+04 0.23187646E+06 28.259377 22.080014 1.302121 2.010071 0.999706 101.793708 277.625337 0.472792 0.319599 -1.255948 -0.000007 0.000044 -0.000000 0.000044 0.000023 0.000000 0.000001 -0.000008 -0.840516 -0.280172 0.140063 0.140109 34.989620 24.869039 -0.000119 -0.000002 24.869885 -0.000003 55.229936 0.000217 2 La 4.761400 2.749051 4.367500 1.988997 253.666460 0.57203525E+04 0.23187488E+06 28.259288 22.079946 1.302134 2.010075 0.999706 101.793540 277.624592 0.472793 0.319598 -1.255949 -0.000008 -0.000043 -0.000000 0.000043 -0.000022 -0.000000 0.000001 -0.000007 -0.840505 -0.280168 0.140062 0.140107 34.989510 24.868986 0.000145 0.000002 24.869783 0.000001 55.229761 0.000214 3 La 0.000000 0.000000 0.000000 1.743910 241.198016 0.70258045E+04 0.30118202E+06 29.222945 26.075326 1.367983 1.980507 0.999414 111.826241 318.355495 0.393712 0.362906 -1.211130 -0.000001 -0.000004 0.000002 0.000005 0.000000 0.000000 -0.000002 -0.000002 0.734078 -0.122347 -0.122345 0.244693 32.158139 36.316889 0.000025 0.000029 36.316992 -0.000034 23.840537 0.000229 4 La 0.000000 0.000000 8.735000 1.743919 241.197503 0.70257831E+04 0.30118079E+06 29.222872 26.075261 1.367982 1.980509 0.999414 111.825868 318.353938 0.393713 0.362906 -1.211131 0.000001 -0.000001 0.000000 0.000002 -0.000000 -0.000001 0.000004 -0.000003 0.734075 -0.122347 -0.122344 0.244692 32.158060 36.316801 0.000022 -0.000028 36.316898 0.000032 23.840481 0.000257 5 H 1.598402 5.527955 17.045479 0.115821 1.088983 0.85706781E+01 0.85538962E+02 1.755408 1.714181 -0.895501 2.450299 0.997995 3.525253 9.926719 0.477340 1.285671 -0.708632 -0.021913 -0.004575 0.019560 0.029727 0.000956 -0.002023 0.002878 0.007669 0.023188 -0.008425 -0.000211 0.008636 1.770551 2.252272 0.113045 -0.229974 1.507292 -0.079080 1.552089 -0.000000 6 H 2.644005 4.909431 16.047942 0.127258 1.188413 0.96673079E+01 0.98862976E+02 1.835223 1.804582 -0.842932 2.483639 0.998981 3.423627 9.577395 0.474132 1.263220 -0.715858 0.014091 -0.026910 -0.018227 0.035425 -0.006303 -0.002724 0.005605 0.006131 -0.002963 -0.008434 -0.001727 0.010161 1.831764 1.613212 -0.111448 0.002046 2.103945 0.352484 1.778136 0.000001 7 H -0.773251 4.098753 17.045479 0.115823 1.088980 0.85706511E+01 0.85538644E+02 1.755407 1.714180 -0.895507 2.450296 0.997995 3.525245 9.926701 0.477339 1.285673 -0.708632 0.006994 0.021265 0.019560 0.029728 0.002842 0.003504 0.000313 -0.005490 0.023188 -0.008425 -0.000211 0.008636 1.770550 1.595637 0.266063 0.046501 2.163924 0.238702 1.552088 -0.000000 8 H -1.831711 3.502495 16.047942 0.127260 1.188390 0.96670684E+01 0.98859967E+02 1.835205 1.804566 -0.842915 2.483649 0.998981 3.423582 9.577259 0.474131 1.263228 -0.715856 -0.030352 0.001253 -0.018227 0.035426 0.005805 0.006217 -0.000444 0.007851 -0.002964 -0.008434 -0.001727 0.010161 1.831747 2.077757 -0.156767 0.304231 1.639363 -0.178010 1.778119 0.000001 9 H -0.825151 6.867266 17.045479 0.115822 1.088974 0.85705917E+01 0.85537942E+02 1.755405 1.714179 -0.895495 2.450302 0.997995 3.525230 9.926667 0.477337 1.285679 -0.708630 0.014920 -0.016689 0.019560 0.029727 -0.003799 -0.001481 -0.003191 -0.002178 0.023188 -0.008425 -0.000211 0.008636 1.770548 1.791434 -0.379107 0.183472 1.968124 -0.159622 1.552086 -0.000000 10 H -0.812295 8.082047 16.047942 0.127261 1.188385 0.96670085E+01 0.98859118E+02 1.835193 1.804554 -0.842909 2.483654 0.998981 3.423572 9.577193 0.474136 1.263220 -0.715858 0.016261 0.025658 -0.018228 0.035426 0.000496 -0.003493 -0.005162 -0.013982 -0.002961 -0.008435 -0.001726 0.010162 1.831735 1.884714 0.268211 -0.306275 1.832383 -0.174467 1.778107 0.000001 11 H 1.598402 5.527955 9.159521 0.115821 1.088982 0.85706693E+01 0.85538854E+02 1.755408 1.714181 -0.895500 2.450299 0.997995 3.525251 9.926713 0.477340 1.285671 -0.708632 -0.021913 -0.004575 -0.019560 0.029727 0.000956 0.002023 -0.002878 0.007669 0.023188 -0.008425 -0.000211 0.008636 1.770550 2.252271 0.113045 0.229974 1.507292 0.079080 1.552089 -0.000000 12 H 2.644005 4.909431 10.157058 0.127258 1.188413 0.96673079E+01 0.98862976E+02 1.835223 1.804582 -0.842932 2.483639 0.998981 3.423627 9.577395 0.474132 1.263220 -0.715858 0.014091 -0.026910 0.018227 0.035425 -0.006303 0.002724 -0.005605 0.006131 -0.002963 -0.008434 -0.001727 0.010161 1.831764 1.613212 -0.111448 -0.002046 2.103945 -0.352484 1.778136 0.000001 13 H -0.773251 4.098753 9.159521 0.115823 1.088980 0.85706529E+01 0.85538673E+02 1.755408 1.714181 -0.895508 2.450296 0.997995 3.525245 9.926704 0.477339 1.285674 -0.708632 0.006994 0.021265 -0.019560 0.029728 0.002842 -0.003504 -0.000313 -0.005490 0.023188 -0.008425 -0.000211 0.008636 1.770550 1.595638 0.266063 -0.046501 2.163925 -0.238702 1.552089 -0.000000 14 H -1.831711 3.502495 10.157058 0.127260 1.188388 0.96670570E+01 0.98859828E+02 1.835205 1.804565 -0.842915 2.483650 0.998981 3.423580 9.577254 0.474131 1.263229 -0.715856 -0.030352 0.001253 0.018227 0.035426 0.005805 -0.006217 0.000444 0.007851 -0.002964 -0.008434 -0.001727 0.010161 1.831746 2.077756 -0.156767 -0.304231 1.639363 0.178010 1.778119 0.000001 15 H -0.825151 6.867266 9.159521 0.115822 1.088973 0.85705819E+01 0.85537820E+02 1.755404 1.714178 -0.895494 2.450302 0.997995 3.525228 9.926660 0.477337 1.285680 -0.708630 0.014920 -0.016689 -0.019560 0.029727 -0.003799 0.001481 0.003191 -0.002178 0.023188 -0.008425 -0.000211 0.008636 1.770547 1.791433 -0.379107 -0.183472 1.968123 0.159622 1.552086 -0.000000 16 H -0.812295 8.082047 10.157058 0.127260 1.188387 0.96670310E+01 0.98859408E+02 1.835196 1.804556 -0.842911 2.483653 0.998981 3.423576 9.577208 0.474135 1.263220 -0.715858 0.016261 0.025658 0.018228 0.035426 0.000496 0.003493 0.005162 -0.013982 -0.002961 -0.008435 -0.001727 0.010162 1.831737 1.884716 0.268212 0.306275 1.832386 0.174467 1.778110 0.000001 17 H 6.359802 2.719032 0.424521 0.115822 1.088978 0.85706315E+01 0.85538453E+02 1.755410 1.714183 -0.895502 2.450298 0.997995 3.525241 9.926710 0.477336 1.285680 -0.708630 -0.021913 0.004576 -0.019560 0.029727 -0.000956 0.002023 0.002877 0.007669 0.023188 -0.008424 -0.000211 0.008636 1.770553 2.252274 -0.113046 0.229973 1.507294 -0.079080 1.552091 -0.000000 18 H 7.405405 3.337556 1.422058 0.127259 1.188394 0.96670970E+01 0.98860228E+02 1.835199 1.804560 -0.842922 2.483645 0.998981 3.423592 9.577252 0.474136 1.263216 -0.715859 0.014091 0.026911 0.018227 0.035426 0.006303 0.002725 0.005605 0.006131 -0.002962 -0.008435 -0.001728 0.010163 1.831741 1.613193 0.111446 -0.002046 2.103915 0.352477 1.778114 0.000001 19 H 3.988149 4.148234 0.424521 0.115823 1.088978 0.85706350E+01 0.85538432E+02 1.755404 1.714178 -0.895501 2.450299 0.997995 3.525243 9.926688 0.477340 1.285672 -0.708632 0.006994 -0.021265 -0.019560 0.029728 -0.002842 -0.003505 0.000313 -0.005490 0.023188 -0.008425 -0.000212 0.008636 1.770547 1.595635 -0.266062 -0.046501 2.163920 0.238702 1.552086 -0.000000 20 H 2.929689 4.744492 1.422058 0.127260 1.188406 0.96672417E+01 0.98862148E+02 1.835217 1.804577 -0.842927 2.483644 0.998981 3.423617 9.577366 0.474132 1.263222 -0.715857 -0.030351 -0.001253 0.018227 0.035426 -0.005806 -0.006216 -0.000443 0.007850 -0.002964 -0.008434 -0.001727 0.010161 1.831759 2.077772 0.156769 -0.304235 1.639374 -0.178013 1.778131 0.000001 21 H 3.936249 1.379721 0.424521 0.115822 1.088980 0.85706483E+01 0.85538593E+02 1.755406 1.714179 -0.895501 2.450299 0.997995 3.525243 9.926688 0.477340 1.285671 -0.708632 0.014919 0.016689 -0.019559 0.029727 0.003799 0.001481 -0.003191 -0.002178 0.023189 -0.008425 -0.000211 0.008636 1.770549 1.791434 0.379107 -0.183472 1.968125 -0.159622 1.552087 -0.000000 22 H 3.949105 0.164940 1.422058 0.127261 1.188388 0.96670466E+01 0.98859683E+02 1.835204 1.804564 -0.842908 2.483654 0.998981 3.423572 9.577226 0.474131 1.263229 -0.715856 0.016261 -0.025658 0.018228 0.035426 -0.000497 0.003493 -0.005162 -0.013980 -0.002962 -0.008435 -0.001726 0.010161 1.831745 1.884725 -0.268214 0.306277 1.832394 -0.174468 1.778117 0.000001 23 H 6.359802 2.719032 8.310479 0.115821 1.088977 0.85706286E+01 0.85538424E+02 1.755411 1.714184 -0.895502 2.450298 0.997995 3.525240 9.926710 0.477336 1.285681 -0.708630 -0.021913 0.004575 0.019560 0.029727 -0.000956 -0.002023 -0.002877 0.007669 0.023188 -0.008425 -0.000211 0.008636 1.770554 2.252275 -0.113046 -0.229973 1.507294 0.079080 1.552091 -0.000000 24 H 7.405405 3.337556 7.312942 0.127258 1.188394 0.96671045E+01 0.98860318E+02 1.835200 1.804560 -0.842923 2.483644 0.998981 3.423593 9.577254 0.474136 1.263216 -0.715859 0.014091 0.026911 -0.018227 0.035426 0.006303 -0.002725 -0.005605 0.006131 -0.002962 -0.008435 -0.001728 0.010163 1.831741 1.613193 0.111446 0.002046 2.103916 -0.352477 1.778114 0.000001 25 H 3.988149 4.148234 8.310479 0.115823 1.088978 0.85706296E+01 0.85538363E+02 1.755404 1.714177 -0.895500 2.450300 0.997995 3.525242 9.926684 0.477340 1.285672 -0.708632 0.006994 -0.021265 0.019560 0.029728 -0.002842 0.003505 -0.000313 -0.005490 0.023188 -0.008425 -0.000212 0.008636 1.770546 1.595634 -0.266062 0.046501 2.163919 -0.238702 1.552086 -0.000000 26 H 2.929689 4.744492 7.312942 0.127259 1.188406 0.96672394E+01 0.98862123E+02 1.835218 1.804577 -0.842926 2.483644 0.998981 3.423616 9.577364 0.474131 1.263223 -0.715857 -0.030351 -0.001253 -0.018227 0.035426 -0.005806 0.006216 0.000443 0.007850 -0.002964 -0.008434 -0.001727 0.010161 1.831759 2.077772 0.156769 0.304235 1.639374 0.178013 1.778131 0.000001 27 H 3.936249 1.379721 8.310479 0.115822 1.088980 0.85706431E+01 0.85538525E+02 1.755405 1.714178 -0.895500 2.450299 0.997995 3.525242 9.926683 0.477340 1.285671 -0.708632 0.014920 0.016689 0.019559 0.029727 0.003799 -0.001481 0.003191 -0.002178 0.023189 -0.008425 -0.000211 0.008636 1.770548 1.791434 0.379107 0.183472 1.968124 0.159622 1.552086 -0.000000 28 H 3.949105 0.164940 7.312942 0.127261 1.188387 0.96670324E+01 0.98859504E+02 1.835203 1.804563 -0.842907 2.483654 0.998981 3.423569 9.577217 0.474131 1.263229 -0.715856 0.016261 -0.025658 -0.018228 0.035426 -0.000497 -0.003493 0.005162 -0.013980 -0.002962 -0.008435 -0.001726 0.010161 1.831744 1.884724 -0.268214 -0.306277 1.832393 0.174468 1.778116 0.000001 29 C 2.225002 6.872214 15.630409 0.674505 22.204713 0.23801320E+03 0.48732006E+04 7.341896 5.546167 -0.140726 2.028277 0.999486 21.431722 59.868236 0.617272 0.484636 -1.012002 -0.009482 0.043398 -0.051132 0.067733 -0.052679 -0.079608 0.022855 0.048122 0.041617 -0.078006 -0.037118 0.115124 8.406996 8.628139 1.796411 3.567083 8.479481 -0.713274 8.113368 -0.000005 30 C 2.419743 5.701967 16.559813 -0.180812 25.859589 0.38557649E+03 0.88233749E+04 7.544862 6.445619 0.047504 2.012420 0.998693 28.722695 82.269177 0.662418 0.404064 -1.069028 0.072352 0.001845 0.070911 0.101324 -0.002983 0.020338 0.020897 0.063770 0.057132 -0.049113 0.006150 0.042963 8.224196 8.527172 -0.298246 2.538558 7.693821 -1.328560 8.451595 -0.000008 31 C 0.077611 2.883971 15.630409 0.674496 22.205080 0.23801695E+03 0.48732958E+04 7.341967 5.546204 -0.140730 2.028271 0.999486 21.431879 59.868752 0.617271 0.484635 -1.012002 0.042323 -0.013487 -0.051130 0.067730 0.047176 0.059597 0.057511 0.067176 0.041610 -0.078001 -0.037120 0.115121 8.407094 6.960959 -0.833825 -2.401284 10.146834 -2.732626 8.113490 -0.000006 32 C -1.033224 3.300444 16.559813 -0.180815 25.859417 0.38557346E+03 0.88232996E+04 7.544889 6.445641 0.047503 2.012420 0.998693 28.722562 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13.407343 -0.000025 68 O 5.387524 6.486255 1.671879 -0.582306 34.536621 0.51140773E+03 0.12128372E+05 8.354009 6.961753 0.413245 2.183831 0.997031 27.540774 71.654973 0.726724 0.355387 -1.143088 0.006217 -0.020878 0.050464 0.054965 -0.000345 -0.075020 0.007183 -0.076381 -0.089617 -0.101815 0.045178 0.056636 9.237078 7.239215 3.081930 -0.303222 14.016156 -2.318097 6.455863 -0.000027 69 O 2.991588 2.255551 2.706103 -0.674192 42.117175 0.59855778E+03 0.14765218E+05 9.531435 7.525696 0.331578 2.124152 0.996471 29.366460 77.932090 0.699768 0.354829 -1.143501 -0.081399 -0.016981 -0.049674 0.096859 0.039043 0.035957 -0.026038 -0.101300 0.053338 -0.089768 0.028946 0.060822 11.054171 9.776306 3.544563 4.483128 9.978443 4.710451 13.407764 -0.000027 70 O 1.211776 1.422605 1.671879 -0.582309 34.536570 0.51140704E+03 0.12128349E+05 8.353997 6.961743 0.413277 2.183841 0.997032 27.540755 71.654851 0.726726 0.355386 -1.143088 0.014976 0.015826 0.050469 0.054971 0.033246 0.031291 -0.068556 0.037593 -0.089610 -0.101811 0.045179 0.056633 9.237064 14.990917 1.393554 2.159138 6.264420 0.896455 6.455854 -0.000025 71 O 6.073642 1.463015 6.028897 -0.674193 42.116574 0.59855220E+03 0.14765039E+05 9.531315 7.525638 0.331516 2.124130 0.996472 29.366491 77.931936 0.699774 0.354826 -1.143503 0.055403 -0.062011 0.049673 0.096862 0.024348 -0.004572 -0.044154 0.118263 0.053330 -0.089761 0.028940 0.060822 11.053998 12.997353 -1.684731 6.320749 6.757119 -1.527276 13.407521 -0.000026 72 O 7.684900 0.338126 7.063121 -0.582310 34.536408 0.51140471E+03 0.12128278E+05 8.353963 6.961722 0.413283 2.183843 0.997032 27.540732 71.654706 0.726728 0.355386 -1.143089 -0.021196 0.005057 -0.050470 0.054973 -0.032901 -0.043725 -0.061377 0.038791 -0.089611 -0.101810 0.045177 0.056633 9.237020 9.652832 -4.475431 1.855893 11.602409 -1.421620 6.455819 -0.000028 73 O 5.218971 4.528421 6.028897 -0.674163 42.114798 0.59851341E+03 0.14763846E+05 9.531093 7.525424 0.331700 2.124217 0.996472 29.365454 77.928628 0.699779 0.354829 -1.143500 0.025990 0.078966 0.049676 0.096845 -0.063374 0.040533 0.018161 -0.017003 0.053362 -0.089784 0.028991 0.060792 11.053778 6.857982 -1.859692 -1.837680 12.896009 6.237522 13.407343 -0.000026 74 O 5.387524 6.486255 7.063121 -0.582307 34.536646 0.51140820E+03 0.12128386E+05 8.354013 6.961756 0.413244 2.183831 0.997031 27.540787 71.655015 0.726724 0.355387 -1.143088 0.006217 -0.020878 -0.050465 0.054966 -0.000345 0.075019 -0.007183 -0.076380 -0.089616 -0.101814 0.045178 0.056636 9.237083 7.239219 3.081931 0.303222 14.016164 2.318099 6.455866 -0.000028 75 O 2.991588 2.255551 6.028897 -0.674192 42.117147 0.59855728E+03 0.14765202E+05 9.531430 7.525692 0.331579 2.124153 0.996471 29.366451 77.932053 0.699768 0.354828 -1.143501 -0.081399 -0.016981 0.049674 0.096859 0.039043 -0.035957 0.026038 -0.101300 0.053338 -0.089768 0.028946 0.060822 11.054165 9.776301 3.544561 -4.483125 9.978438 -4.710448 13.407756 -0.000026 76 O 1.211776 1.422605 7.063121 -0.582310 34.536592 0.51140745E+03 0.12128361E+05 8.354000 6.961746 0.413277 2.183841 0.997032 27.540767 71.654889 0.726726 0.355386 -1.143088 0.014976 0.015826 -0.050469 0.054972 0.033246 -0.031291 0.068556 0.037593 -0.089611 -0.101811 0.045178 0.056632 9.237067 14.990923 1.393555 -2.159139 6.264423 -0.896455 6.455856 -0.000026 77 O 3.462490 5.997209 0.000000 -0.204861 31.242843 0.42457125E+03 0.96177986E+04 7.984584 6.395612 -0.026488 2.087258 0.999225 23.579691 60.091594 0.748404 0.361281 -1.137626 -0.111414 -0.192974 -0.000000 0.222827 -0.001918 0.132479 -0.076488 0.002214 0.145678 -0.143750 -0.026494 0.170244 9.119868 9.015005 -0.733413 4.644189 8.168131 -2.681324 10.176468 -0.000014 78 O -1.298910 2.249778 0.000000 -0.204861 31.242799 0.42457080E+03 0.96177865E+04 7.984580 6.395608 -0.026490 2.087257 0.999225 23.579666 60.091534 0.748404 0.361281 -1.137626 -0.111413 0.192974 0.000000 0.222827 0.001917 -0.132480 -0.076488 0.002214 0.145677 -0.143751 -0.026494 0.170245 9.119864 9.015007 0.733418 -4.644186 8.168128 -2.681324 10.176456 -0.000014 79 O 2.597820 0.000000 0.000000 -0.204863 31.242827 0.42457124E+03 0.96177973E+04 7.984579 6.395608 -0.026478 2.087260 0.999225 23.579686 60.091559 0.748405 0.361280 -1.137627 0.222828 0.000000 -0.000000 0.222828 -0.000000 -0.000000 0.152975 -0.004428 0.145679 -0.143751 -0.026494 0.170244 9.119863 7.744688 0.000001 0.000002 9.438454 5.362645 10.176447 -0.000013 80 O 3.462490 5.997209 8.735000 -0.204862 31.242855 0.42457144E+03 0.96178043E+04 7.984587 6.395614 -0.026488 2.087258 0.999225 23.579696 60.091614 0.748404 0.361281 -1.137626 -0.111414 -0.192974 -0.000000 0.222827 -0.001918 -0.132480 0.076488 0.002215 0.145678 -0.143750 -0.026494 0.170244 9.119871 9.015008 -0.733413 -4.644191 8.168134 2.681326 10.176472 -0.000015 81 O -1.298910 2.249778 8.735000 -0.204862 31.242830 0.42457131E+03 0.96178009E+04 7.984585 6.395612 -0.026488 2.087258 0.999225 23.579681 60.091581 0.748404 0.361281 -1.137626 -0.111414 0.192974 -0.000000 0.222827 0.001918 0.132480 0.076488 0.002214 0.145678 -0.143751 -0.026494 0.170245 9.119869 9.015012 0.733419 4.644189 8.168134 2.681326 10.176462 -0.000014 82 O 2.597820 0.000000 8.735000 -0.204864 31.242848 0.42457156E+03 0.96178068E+04 7.984583 6.395611 -0.026480 2.087260 0.999225 23.579695 60.091592 0.748405 0.361280 -1.137627 0.222828 0.000000 -0.000000 0.222828 -0.000000 0.000000 -0.152975 -0.004428 0.145679 -0.143751 -0.026494 0.170245 9.119868 7.744692 0.000000 -0.000001 9.438458 -5.362648 10.176453 -0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000052 The total net atomic charge of the unit cell is 0.000005 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= 44746 The rms potential error without charges in kcal/mol is= 9.16333 The rms potential error with partial charges in kcal/mol is= 0.98606 The RRMSE value at monopole order= 0.10761 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.97378 The RRMSE value at monopole order with cloud penetration is= 0.10627 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.15949 The RRMSE value at dipole order= 0.12654 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.13346 The RRMSE value at dipole order with cloud penetration= 0.12369 ****************************************************** 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.