178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.504500 0.000000 0.000000 }, { -6.752250 11.695240 0.000000 }, { 0.000000 0.000000 14.836000 }] La 0.000000 7.796749 12.349486 1.835146 La 6.752250 3.898491 9.904514 1.835144 La 6.752250 3.898491 2.486514 1.835146 La 0.000000 7.796749 4.931486 1.835145 Cu 6.752250 0.000000 0.000000 0.762487 Cu 3.376125 5.847620 0.000000 0.762479 Cu -3.376125 5.847620 0.000000 0.762475 Cu 6.752250 0.000000 7.418000 0.762483 Cu -3.376125 5.847620 7.418000 0.762476 Cu 3.376125 5.847620 7.418000 0.762476 H -3.135070 11.193514 14.160962 0.161853 H -3.058769 10.020482 0.507391 0.133719 H -1.848766 10.899964 2.755045 0.148951 H -1.780568 9.497704 1.792189 0.156500 H 4.603684 0.278347 1.142372 0.262332 H 4.509153 8.813533 14.160962 0.161855 H 3.455126 9.333971 0.507391 0.133723 H 3.611779 7.846337 2.755045 0.148951 H 2.363288 8.488405 1.792189 0.156504 H 4.691463 7.569159 1.142372 0.262328 H -1.374083 3.383433 14.160962 0.161857 H -0.396357 4.036027 0.507391 0.133722 H -1.763012 4.644180 2.755045 0.148951 H -0.582719 5.404370 1.792189 0.156501 H 10.961603 3.847734 1.142372 0.262334 H 3.617180 0.501726 8.093038 0.161854 H 3.693481 1.674758 6.910609 0.133719 H 4.903484 0.795276 4.662955 0.148951 H 4.971682 2.197536 5.625811 0.156499 H -2.148566 11.416893 6.275628 0.262331 H 11.261403 2.881707 8.093038 0.161854 H 10.207376 2.361269 6.910609 0.133722 H 10.364029 3.848903 4.662955 0.148951 H 9.115538 3.206835 5.625811 0.156505 H -2.060787 4.126081 6.275628 0.262328 H 5.378167 8.311807 8.093038 0.161857 H 6.355893 7.659213 6.910609 0.133722 H 4.989238 7.051060 4.662955 0.148951 H 6.169531 6.290870 5.625811 0.156500 H 4.209353 7.847506 6.275628 0.262333 H 9.887320 0.501726 0.675038 0.161854 H 9.811019 1.674758 14.328609 0.133719 H 8.601016 0.795276 12.080955 0.148950 H 8.532818 2.197536 13.043811 0.156500 H 2.148566 11.416893 13.693628 0.262332 H 2.243097 2.881707 0.675038 0.161856 H 3.297124 2.361269 14.328609 0.133723 H 3.140471 3.848903 12.080955 0.148951 H 4.388962 3.206835 13.043811 0.156504 H 2.060787 4.126081 13.693628 0.262328 H 8.126333 8.311807 0.675038 0.161857 H 7.148607 7.659213 14.328609 0.133723 H 8.515262 7.051060 12.080955 0.148951 H 7.334969 6.290870 13.043811 0.156501 H -4.209353 7.847506 13.693628 0.262334 H 3.135070 11.193514 6.742962 0.161855 H 3.058769 10.020482 7.925391 0.133719 H 1.848766 10.899964 10.173045 0.148951 H 1.780568 9.497704 9.210189 0.156499 H 8.900816 0.278347 8.560372 0.262332 H -4.509153 8.813533 6.742962 0.161855 H -3.455126 9.333971 7.925391 0.133723 H -3.611779 7.846337 10.173045 0.148951 H -2.363287 8.488405 9.210189 0.156505 H 8.813037 7.569159 8.560372 0.262328 H 1.374083 3.383433 6.742962 0.161858 H 0.396357 4.036027 7.925391 0.133723 H 1.763012 4.644180 10.173045 0.148951 H 0.582719 5.404370 9.210189 0.156500 H 2.542897 3.847734 8.560372 0.262333 C -1.846740 9.595944 13.867209 0.635822 C -2.640130 10.581853 14.708410 -0.250305 C -1.494948 10.376017 2.041434 -0.250263 C -0.002701 10.282455 2.342604 0.669931 C 2.481452 8.496592 13.867209 0.635816 C 3.731969 8.690733 14.708410 -0.250303 C 2.981118 7.801895 2.041434 -0.250264 C 2.153968 6.556352 2.342604 0.669920 C -0.634712 5.297944 13.867209 0.635809 C -1.091839 4.117894 14.708410 -0.250307 C -1.486170 5.212568 2.041434 -0.250268 C -2.151267 6.551673 2.342604 0.669925 C 4.905510 2.099296 8.386791 0.635822 C 4.112120 1.113387 7.545590 -0.250305 C 5.257302 1.319223 5.376566 -0.250263 C 6.749549 1.412785 5.075396 0.669931 C 9.233702 3.198648 8.386791 0.635816 C 10.484219 3.004507 7.545590 -0.250304 C 9.733368 3.893345 5.376566 -0.250265 C 8.906218 5.138888 5.075396 0.669919 C 6.117538 6.397296 8.386791 0.635808 C 5.660411 7.577346 7.545590 -0.250308 C 5.266080 6.482672 5.376566 -0.250269 C 4.600983 5.143567 5.075396 0.669925 C 8.598990 2.099296 0.968791 0.635822 C 9.392380 1.113387 0.127590 -0.250305 C 8.247198 1.319223 12.794566 -0.250263 C 6.754951 1.412785 12.493396 0.669931 C 4.270798 3.198648 0.968791 0.635816 C 3.020281 3.004507 0.127590 -0.250303 C 3.771132 3.893345 12.794566 -0.250264 C 4.598282 5.138888 12.493396 0.669920 C 7.386961 6.397296 0.968791 0.635809 C 7.844089 7.577346 0.127590 -0.250308 C 8.238420 6.482672 12.794566 -0.250268 C 8.903517 5.143567 12.493396 0.669925 C 1.846740 9.595944 6.449209 0.635822 C 2.640130 10.581853 7.290410 -0.250305 C 1.494948 10.376017 9.459434 -0.250263 C 0.002701 10.282455 9.760604 0.669931 C -2.481452 8.496592 6.449209 0.635816 C -3.731969 8.690733 7.290410 -0.250304 C -2.981118 7.801895 9.459434 -0.250265 C -2.153968 6.556352 9.760604 0.669919 C 0.634712 5.297944 6.449209 0.635809 C 1.091839 4.117894 7.290410 -0.250308 C 1.486170 5.212568 9.459434 -0.250269 C 2.151267 6.551673 9.760604 0.669925 N -1.761662 11.228600 0.864939 -0.298643 N 3.852834 7.606584 0.864939 -0.298647 N -2.091172 4.555296 0.864939 -0.298643 N 4.990588 0.466640 6.553061 -0.298642 N 10.605084 4.088656 6.553061 -0.298644 N 4.661078 7.139944 6.553061 -0.298642 N 8.513912 0.466640 13.971061 -0.298643 N 2.899416 4.088656 13.971061 -0.298647 N 8.843422 7.139944 13.971061 -0.298643 N 1.761662 11.228600 8.282939 -0.298642 N -3.852834 7.606584 8.282939 -0.298644 N 2.091172 4.555296 8.282939 -0.298641 O -2.430810 8.872009 13.030459 -0.592435 O -0.590147 9.550333 14.039307 -0.628966 O 0.349767 9.636878 3.341067 -0.610316 O 0.817022 10.857861 1.577067 -0.531193 O 2.146540 9.364379 13.030459 -0.592422 O 1.813654 7.431155 14.039307 -0.628950 O 1.418648 6.573894 3.341067 -0.610263 O 2.242422 5.558748 1.577067 -0.531196 O 0.284270 5.154092 13.030459 -0.592393 O -1.223508 6.408992 14.039307 -0.628925 O -1.768414 7.179708 3.341067 -0.610275 O -3.059444 6.973872 1.577067 -0.531192 O 4.321440 2.823231 9.223541 -0.592436 O 6.162103 2.144907 8.214693 -0.628965 O 7.102017 2.058362 4.076933 -0.610316 O 7.569272 0.837379 5.840933 -0.531193 O 8.898790 2.330861 9.223541 -0.592422 O 8.565904 4.264085 8.214693 -0.628948 O 8.170898 5.121346 4.076933 -0.610262 O 8.994672 6.136492 5.840933 -0.531194 O 7.036520 6.541148 9.223541 -0.592393 O 5.528742 5.286248 8.214693 -0.628926 O 4.983836 4.515532 4.076933 -0.610275 O 3.692806 4.721368 5.840933 -0.531192 O 9.183060 2.823231 1.805541 -0.592436 O 7.342397 2.144907 0.796693 -0.628966 O 6.402483 2.058362 11.494933 -0.610316 O 5.935228 0.837379 13.258933 -0.531193 O 4.605710 2.330861 1.805541 -0.592422 O 4.938596 4.264085 0.796693 -0.628950 O 5.333602 5.121346 11.494933 -0.610263 O 4.509828 6.136492 13.258933 -0.531196 O 6.467980 6.541148 1.805541 -0.592393 O 7.975758 5.286248 0.796693 -0.628925 O 8.520664 4.515532 11.494933 -0.610275 O 9.811694 4.721368 13.258933 -0.531192 O 2.430810 8.872009 5.612459 -0.592436 O 0.590147 9.550333 6.621307 -0.628965 O -0.349767 9.636878 10.759067 -0.610316 O -0.817022 10.857861 8.995067 -0.531193 O -2.146540 9.364379 5.612459 -0.592422 O -1.813654 7.431155 6.621307 -0.628948 O -1.418648 6.573894 10.759067 -0.610262 O -2.242422 5.558748 8.995067 -0.531194 O -0.284270 5.154092 5.612459 -0.592393 O 1.223508 6.408992 6.621307 -0.628926 O 1.768414 7.179708 10.759067 -0.610275 O 3.059444 6.973872 8.995067 -0.531192 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 7.796749 12.349486 1.835146 225.938215 0.65797907E+04 0.27814339E+06 28.456369 25.530491 1.088021 1.921090 0.999922 109.395641 311.704378 0.390042 0.371482 -1.201186 0.000004 0.000143 0.010015 0.010016 -0.000024 -0.000000 -0.000063 0.000053 -0.033513 -0.011171 0.005550 0.005621 31.759141 27.042888 0.000343 0.000074 27.042379 -0.000165 41.192156 0.004992 2 La 6.752250 3.898491 9.904514 1.835144 225.938371 0.65797965E+04 0.27814371E+06 28.456384 25.530505 1.088021 1.921090 0.999922 109.395716 311.704670 0.390042 0.371482 -1.201186 0.000004 -0.000144 -0.010015 0.010016 0.000025 0.000000 -0.000063 0.000052 -0.033512 -0.011171 0.005549 0.005621 31.759158 27.042897 -0.000350 -0.000075 27.042398 -0.000155 41.192180 0.004985 3 La 6.752250 3.898491 2.486514 1.835146 225.938202 0.65797905E+04 0.27814339E+06 28.456371 25.530493 1.088021 1.921090 0.999922 109.395648 311.704428 0.390042 0.371482 -1.201186 -0.000004 -0.000143 -0.010015 0.010016 -0.000025 -0.000001 -0.000063 0.000052 -0.033513 -0.011171 0.005550 0.005621 31.759143 27.042889 0.000344 0.000073 27.042382 -0.000166 41.192159 0.004988 4 La 0.000000 7.796749 4.931486 1.835145 225.938347 0.65797955E+04 0.27814366E+06 28.456381 25.530502 1.088022 1.921090 0.999922 109.395701 311.704609 0.390042 0.371482 -1.201186 -0.000003 0.000144 0.010016 0.010017 0.000026 0.000000 -0.000063 0.000052 -0.033513 -0.011171 0.005549 0.005622 31.759155 27.042894 -0.000351 -0.000074 27.042394 -0.000156 41.192177 0.004984 5 Cu 6.752250 0.000000 0.000000 0.762487 57.160872 0.11393299E+04 0.31659382E+05 12.574021 11.458089 1.412715 2.377199 0.995156 41.362263 101.621977 0.510090 0.432122 -1.135027 0.000000 0.000000 0.000000 0.000000 -0.014097 0.084072 -0.036282 -0.010144 0.070045 -0.084980 -0.017525 0.102504 14.040361 11.014844 4.028898 -1.117235 16.562055 -4.120481 14.544184 0.740298 6 Cu 3.376125 5.847620 0.000000 0.762479 57.161676 0.11393499E+04 0.31660090E+05 12.574152 11.458202 1.412700 2.377190 0.995156 41.362637 101.623257 0.510087 0.432123 -1.135026 0.000000 -0.000000 0.000000 0.000000 0.002658 -0.073469 -0.054666 0.029478 0.070049 -0.084984 -0.017529 0.102513 14.040523 11.686272 -4.416481 -3.009931 15.890826 3.027897 14.544471 0.740305 7 Cu -3.376125 5.847620 0.000000 0.762475 57.161520 0.11393483E+04 0.31660035E+05 12.574128 11.458196 1.412706 2.377192 0.995156 41.362605 101.623187 0.510087 0.432123 -1.135026 -0.000000 -0.000000 0.000000 0.000000 0.011437 -0.010610 0.090953 -0.019350 0.070043 -0.084978 -0.017530 0.102508 14.040472 18.664423 0.387594 4.127130 8.912617 1.092689 14.544375 0.740298 8 Cu 6.752250 0.000000 7.418000 0.762483 57.161057 0.11393347E+04 0.31659560E+05 12.574073 11.458136 1.412695 2.377193 0.995156 41.362310 101.622272 0.510087 0.432124 -1.135025 -0.000000 0.000000 0.000000 0.000000 0.014094 -0.084072 -0.036280 -0.010145 0.070047 -0.084979 -0.017522 0.102502 14.040421 11.014872 -4.028899 1.117235 16.562131 -4.120501 14.544261 0.740292 9 Cu -3.376125 5.847620 7.418000 0.762476 57.161522 0.11393466E+04 0.31659987E+05 12.574160 11.458212 1.412652 2.377176 0.995156 41.362499 101.623047 0.510084 0.432125 -1.135024 -0.000000 0.000000 0.000000 0.000000 -0.002658 0.073463 -0.054667 0.029482 0.070043 -0.084981 -0.017527 0.102509 14.040529 11.686260 4.416474 3.009927 15.890857 3.027903 14.544471 0.740293 10 Cu 3.376125 5.847620 7.418000 0.762476 57.161319 0.11393432E+04 0.31659869E+05 12.574133 11.458198 1.412660 2.377180 0.995156 41.362442 101.622862 0.510085 0.432125 -1.135024 0.000000 -0.000000 0.000000 0.000000 -0.011441 0.010612 0.090949 -0.019352 0.070038 -0.084977 -0.017528 0.102504 14.040479 18.664449 -0.387601 -4.127130 8.912613 1.092689 14.544377 0.740296 11 H -3.135070 11.193514 14.160962 0.161853 1.064515 0.78685665E+01 0.76076154E+02 1.673650 1.604167 -0.868639 2.495670 0.999304 3.109416 8.330001 0.516557 1.226407 -0.724537 -0.007427 0.020850 -0.024439 0.032972 -0.002244 0.012438 -0.002843 -0.008452 0.019126 -0.014756 0.000107 0.014649 1.687384 1.571468 -0.276785 0.244524 1.879115 -0.296947 1.611568 0.000015 12 H -3.058769 10.020482 0.507391 0.133719 0.980133 0.73863136E+01 0.70900647E+02 1.614104 1.573189 -0.911225 2.447439 0.998419 3.375339 9.266667 0.507830 1.256508 -0.713989 0.005845 -0.014312 0.033692 0.037070 0.003257 -0.004353 -0.000194 -0.010790 0.021874 -0.010898 0.002366 0.008532 1.629326 1.549396 0.299251 -0.096829 1.694751 -0.217342 1.643832 0.001605 13 H -1.848766 10.899964 2.755045 0.148951 0.932855 0.67795089E+01 0.63821826E+02 1.590112 1.531201 -0.709323 2.564602 0.999893 3.182601 8.708802 0.501693 1.296873 -0.706972 -0.005222 0.031848 0.016924 0.036442 -0.005455 0.002011 0.005817 -0.013169 0.007782 -0.011053 0.000585 0.010468 1.620681 1.314568 -0.134626 -0.156358 1.570695 0.331712 1.976781 0.000620 14 H -1.780568 9.497704 1.792189 0.156500 0.910258 0.68132302E+01 0.65512134E+02 1.668918 1.616476 -1.355375 2.261086 0.993521 3.645274 10.759437 0.442916 1.438191 -0.675326 -0.000314 -0.026278 -0.021940 0.034235 -0.006016 0.003199 0.006874 -0.018220 0.002960 -0.013365 0.000092 0.013273 1.697063 1.415410 0.251006 0.142010 2.171825 0.110774 1.503954 0.000138 15 H 4.603684 0.278347 1.142372 0.262332 0.628195 0.41172529E+01 0.34962561E+02 1.318988 1.269483 -0.936532 2.511179 0.999933 2.885277 8.046197 0.491398 1.467836 -0.670788 -0.019683 0.021234 0.013138 0.031795 -0.004160 0.009735 -0.001914 0.002288 0.025822 -0.010321 -0.004469 0.014790 1.358375 1.113461 -0.171033 -0.004209 1.771890 0.123018 1.189774 0.000849 16 H 4.509153 8.813533 14.160962 0.161855 1.064468 0.78681184E+01 0.76070649E+02 1.673594 1.604116 -0.868596 2.495692 0.999304 3.109338 8.329696 0.516568 1.226400 -0.724539 0.021771 -0.003991 -0.024439 0.032972 -0.002536 -0.008682 -0.009350 0.008112 0.019123 -0.014755 0.000106 0.014649 1.687326 2.041829 0.005178 -0.379405 1.408635 -0.063288 1.611515 0.000015 17 H 3.455126 9.333971 0.507391 0.133723 0.980102 0.73859982E+01 0.70896722E+02 1.614058 1.573145 -0.911203 2.447453 0.998419 3.375260 9.266331 0.507843 1.256492 -0.713993 -0.015317 0.002095 0.033692 0.037070 -0.006300 0.002009 0.003867 -0.000246 0.021874 -0.010897 0.002365 0.008532 1.629279 1.399215 -0.212556 -0.139802 1.844838 0.192519 1.643783 0.001605 18 H 3.611779 7.846337 2.755045 0.148951 0.932857 0.67795344E+01 0.63822129E+02 1.590114 1.531204 -0.709329 2.564599 0.999893 3.182606 8.708821 0.501692 1.296873 -0.706972 0.030193 -0.011400 0.016923 0.036441 -0.002974 0.004033 -0.004649 0.016032 0.007781 -0.011051 0.000584 0.010468 1.620684 1.623256 -0.043593 0.365449 1.262012 -0.030445 1.976784 0.000620 19 H 2.363288 8.488405 1.792189 0.156504 0.910238 0.68130490E+01 0.65509984E+02 1.668899 1.616458 -1.355367 2.261093 0.993521 3.645229 10.759286 0.442916 1.438198 -0.675325 -0.022601 0.013412 -0.021939 0.034235 -0.004881 0.004354 -0.006206 0.019531 0.002960 -0.013364 0.000091 0.013273 1.697043 1.765322 -0.453032 0.024929 1.821869 -0.178369 1.503938 0.000138 20 H 4.691463 7.569159 1.142372 0.262328 0.628228 0.41175051E+01 0.34965049E+02 1.318999 1.269493 -0.936535 2.511172 0.999933 2.885335 8.046257 0.491415 1.467769 -0.670799 0.028229 0.006431 0.013137 0.031794 0.003072 -0.006526 -0.007473 0.006060 0.025824 -0.010320 -0.004470 0.014791 1.358387 1.755419 -0.199594 0.108642 1.129958 -0.057865 1.189784 0.000849 21 H -1.374083 3.383433 14.160962 0.161857 1.064487 0.78683054E+01 0.76072994E+02 1.673621 1.604141 -0.868616 2.495684 0.999304 3.109371 8.329844 0.516561 1.226408 -0.724537 -0.014343 -0.016859 -0.024438 0.032972 0.004780 -0.003757 0.012194 0.000339 0.019124 -0.014755 0.000106 0.014649 1.687354 1.562474 0.271599 0.134897 1.888048 0.360227 1.611540 0.000015 22 H -0.396357 4.036027 0.507391 0.133722 0.980105 0.73860346E+01 0.70897186E+02 1.614064 1.573152 -0.911198 2.447455 0.998419 3.375269 9.266375 0.507840 1.256496 -0.713992 0.009472 0.012217 0.033693 0.037070 0.003043 0.002346 -0.003674 0.011035 0.021873 -0.010897 0.002365 0.008532 1.629286 1.917519 -0.086682 0.236629 1.326547 0.024813 1.643791 0.001605 23 H -1.763012 4.644180 2.755045 0.148951 0.932865 0.67796127E+01 0.63823090E+02 1.590127 1.531215 -0.709335 2.564597 0.999893 3.182629 8.708917 0.501689 1.296877 -0.706971 -0.024970 -0.020448 0.016922 0.036442 0.008430 -0.006043 -0.001167 -0.002865 0.007779 -0.011052 0.000584 0.010468 1.620697 1.390086 0.178222 -0.209094 1.495203 -0.301269 1.976802 0.000620 24 H -0.582719 5.404370 1.792189 0.156501 0.910259 0.68132440E+01 0.65512316E+02 1.668921 1.616478 -1.355384 2.261081 0.993521 3.645282 10.759474 0.442915 1.438193 -0.675326 0.022915 0.012866 -0.021940 0.034234 0.010897 -0.007553 -0.000667 -0.001312 0.002957 -0.013364 0.000091 0.013273 1.697066 2.200103 0.202036 -0.166939 1.387138 0.067597 1.503957 0.000138 25 H 10.961603 3.847734 1.142372 0.262334 0.628208 0.41173528E+01 0.34963538E+02 1.318990 1.269484 -0.936546 2.511174 0.999933 2.885306 8.046230 0.491407 1.467803 -0.670793 -0.008547 -0.027664 0.013138 0.031795 0.001089 -0.003209 0.009388 -0.008349 0.025823 -0.010321 -0.004469 0.014790 1.358377 1.459165 0.370626 -0.104432 1.426190 -0.065154 1.189775 0.000849 26 H 3.617180 0.501726 8.093038 0.161854 1.064501 0.78684311E+01 0.76074490E+02 1.673632 1.604151 -0.868619 2.495680 0.999304 3.109394 8.329913 0.516561 1.226404 -0.724538 -0.007428 -0.020850 0.024439 0.032972 0.002243 -0.012439 -0.002843 -0.008450 0.019126 -0.014756 0.000107 0.014649 1.687366 1.571453 0.276780 -0.244520 1.879094 -0.296942 1.611551 0.000015 27 H 3.693481 1.674758 6.910609 0.133719 0.980120 0.73861718E+01 0.70898822E+02 1.614078 1.573165 -0.911209 2.447447 0.998419 3.375299 9.266474 0.507839 1.256494 -0.713992 0.005845 0.014312 -0.033692 0.037070 -0.003257 0.004354 -0.000194 -0.010789 0.021873 -0.010897 0.002365 0.008532 1.629300 1.549371 -0.299243 0.096827 1.694722 -0.217337 1.643806 0.001605 28 H 4.903484 0.795276 4.662955 0.148951 0.932859 0.67795449E+01 0.63822237E+02 1.590115 1.531204 -0.709324 2.564601 0.999893 3.182608 8.708820 0.501693 1.296870 -0.706973 -0.005222 -0.031848 -0.016924 0.036442 0.005455 -0.002011 0.005817 -0.013169 0.007782 -0.011053 0.000585 0.010468 1.620684 1.314570 0.134627 0.156359 1.570698 0.331712 1.976784 0.000620 29 H 4.971682 2.197536 5.625811 0.156499 0.910259 0.68132419E+01 0.65512274E+02 1.668920 1.616477 -1.355372 2.261086 0.993521 3.645275 10.759442 0.442915 1.438191 -0.675326 -0.000314 0.026278 0.021940 0.034234 0.006016 -0.003198 0.006874 -0.018219 0.002960 -0.013365 0.000092 0.013273 1.697065 1.415411 -0.251007 -0.142010 2.171829 0.110775 1.503956 0.000138 30 H -2.148566 11.416893 6.275628 0.262331 0.628211 0.41173716E+01 0.34963718E+02 1.318991 1.269485 -0.936536 2.511177 0.999933 2.885306 8.046218 0.491408 1.467799 -0.670794 -0.019683 -0.021234 -0.013138 0.031796 0.004160 -0.009735 -0.001914 0.002287 0.025822 -0.010321 -0.004469 0.014790 1.358378 1.113464 0.171035 0.004209 1.771896 0.123019 1.189776 0.000849 31 H 11.261403 2.881707 8.093038 0.161854 1.064507 0.78684923E+01 0.76075243E+02 1.673641 1.604159 -0.868631 2.495674 0.999304 3.109402 8.329948 0.516559 1.226406 -0.724537 0.021770 0.003992 0.024439 0.032972 0.002538 0.008682 -0.009351 0.008112 0.019126 -0.014756 0.000107 0.014649 1.687375 2.041893 -0.005178 0.379422 1.408671 -0.063291 1.611560 0.000015 32 H 10.207376 2.361269 6.910609 0.133722 0.980118 0.73861657E+01 0.70898879E+02 1.614089 1.573175 -0.911217 2.447446 0.998419 3.375305 9.266553 0.507832 1.256510 -0.713988 -0.015318 -0.002095 -0.033692 0.037070 0.006301 -0.002009 0.003867 -0.000247 0.021874 -0.010898 0.002366 0.008532 1.629311 1.399241 0.212564 0.139807 1.844876 0.192525 1.643816 0.001605 33 H 10.364029 3.848903 4.662955 0.148951 0.932858 0.67795429E+01 0.63822260E+02 1.590118 1.531208 -0.709328 2.564600 0.999893 3.182612 8.708855 0.501690 1.296878 -0.706971 0.030193 0.011400 -0.016923 0.036441 0.002974 -0.004032 -0.004649 0.016032 0.007782 -0.011052 0.000584 0.010468 1.620688 1.623259 0.043593 -0.365451 1.262014 -0.030445 1.976790 0.000620 34 H 9.115538 3.206835 5.625811 0.156505 0.910238 0.68130433E+01 0.65509915E+02 1.668898 1.616457 -1.355370 2.261092 0.993521 3.645229 10.759285 0.442916 1.438197 -0.675325 -0.022601 -0.013412 0.021939 0.034235 0.004881 -0.004354 -0.006206 0.019531 0.002960 -0.013364 0.000091 0.013273 1.697042 1.765321 0.453031 -0.024928 1.821868 -0.178369 1.503938 0.000138 35 H -2.060787 4.126081 6.275628 0.262328 0.628210 0.41173732E+01 0.34963810E+02 1.319003 1.269497 -0.936531 2.511174 0.999933 2.885312 8.046300 0.491398 1.467825 -0.670789 0.028229 -0.006431 -0.013137 0.031794 -0.003072 0.006526 -0.007473 0.006060 0.025823 -0.010320 -0.004470 0.014790 1.358391 1.755424 0.199595 -0.108643 1.129962 -0.057865 1.189787 0.000849 36 H 5.378167 8.311807 8.093038 0.161857 1.064461 0.78680579E+01 0.76069942E+02 1.673589 1.604112 -0.868599 2.495692 0.999304 3.109328 8.329671 0.516568 1.226403 -0.724538 -0.014342 0.016859 0.024438 0.032972 -0.004780 0.003756 0.012194 0.000337 0.019122 -0.014755 0.000106 0.014649 1.687322 1.562445 -0.271591 -0.134893 1.888009 0.360216 1.611510 0.000015 37 H 6.355893 7.659213 6.910609 0.133722 0.980103 0.73860086E+01 0.70896847E+02 1.614059 1.573147 -0.911203 2.447452 0.998419 3.375263 9.266341 0.507843 1.256492 -0.713992 0.009472 -0.012217 -0.033693 0.037070 -0.003043 -0.002345 -0.003674 0.011034 0.021873 -0.010897 0.002365 0.008532 1.629280 1.917512 0.086683 -0.236627 1.326543 0.024812 1.643785 0.001605 38 H 4.989238 7.051060 4.662955 0.148951 0.932860 0.67795648E+01 0.63822505E+02 1.590120 1.531209 -0.709334 2.564597 0.999893 3.182615 8.708860 0.501690 1.296875 -0.706972 -0.024970 0.020448 -0.016922 0.036442 -0.008429 0.006043 -0.001167 -0.002867 0.007778 -0.011052 0.000584 0.010468 1.620689 1.390080 -0.178220 0.209093 1.495196 -0.301267 1.976791 0.000620 39 H 6.169531 6.290870 5.625811 0.156500 0.910260 0.68132522E+01 0.65512423E+02 1.668923 1.616480 -1.355386 2.261079 0.993521 3.645285 10.759489 0.442914 1.438194 -0.675326 0.022915 -0.012866 0.021940 0.034234 -0.010897 0.007553 -0.000667 -0.001312 0.002957 -0.013365 0.000091 0.013273 1.697068 2.200106 -0.202035 0.166939 1.387139 0.067597 1.503959 0.000138 40 H 4.209353 7.847506 6.275628 0.262333 0.628211 0.41173682E+01 0.34963632E+02 1.318982 1.269477 -0.936542 2.511175 0.999933 2.885298 8.046151 0.491414 1.467782 -0.670797 -0.008547 0.027664 -0.013138 0.031795 -0.001088 0.003209 0.009388 -0.008349 0.025823 -0.010320 -0.004469 0.014790 1.358369 1.459156 -0.370623 0.104431 1.426182 -0.065153 1.189769 0.000849 41 H 9.887320 0.501726 0.675038 0.161854 1.064514 0.78685564E+01 0.76076023E+02 1.673648 1.604165 -0.868638 2.495670 0.999304 3.109415 8.329993 0.516558 1.226406 -0.724537 0.007427 -0.020850 0.024439 0.032972 -0.002244 0.012438 -0.002843 -0.008452 0.019126 -0.014756 0.000107 0.014649 1.687382 1.571466 -0.276784 0.244524 1.879112 -0.296946 1.611566 0.000015 42 H 9.811019 1.674758 14.328609 0.133719 0.980133 0.73863096E+01 0.70900592E+02 1.614103 1.573188 -0.911225 2.447439 0.998419 3.375338 9.266660 0.507831 1.256507 -0.713989 -0.005845 0.014312 -0.033692 0.037070 0.003257 -0.004353 -0.000194 -0.010790 0.021874 -0.010898 0.002366 0.008532 1.629325 1.549395 0.299251 -0.096829 1.694750 -0.217342 1.643831 0.001605 43 H 8.601016 0.795276 12.080955 0.148950 0.932855 0.67795087E+01 0.63821822E+02 1.590112 1.531201 -0.709323 2.564602 0.999893 3.182601 8.708801 0.501692 1.296873 -0.706972 0.005222 -0.031848 -0.016924 0.036442 -0.005455 0.002011 0.005817 -0.013169 0.007782 -0.011053 0.000585 0.010468 1.620681 1.314568 -0.134626 -0.156358 1.570695 0.331712 1.976781 0.000620 44 H 8.532818 2.197536 13.043811 0.156500 0.910258 0.68132302E+01 0.65512134E+02 1.668918 1.616476 -1.355375 2.261086 0.993521 3.645274 10.759437 0.442916 1.438191 -0.675326 0.000314 0.026278 0.021940 0.034235 -0.006016 0.003199 0.006874 -0.018220 0.002960 -0.013365 0.000092 0.013273 1.697063 1.415410 0.251006 0.142010 2.171825 0.110774 1.503954 0.000138 45 H 2.148566 11.416893 13.693628 0.262332 0.628196 0.41172574E+01 0.34962606E+02 1.318988 1.269483 -0.936532 2.511179 0.999933 2.885278 8.046198 0.491398 1.467834 -0.670788 0.019683 -0.021234 -0.013138 0.031795 -0.004160 0.009735 -0.001914 0.002288 0.025822 -0.010321 -0.004469 0.014790 1.358375 1.113462 -0.171033 -0.004209 1.771890 0.123018 1.189774 0.000849 46 H 2.243097 2.881707 0.675038 0.161856 1.064467 0.78681125E+01 0.76070577E+02 1.673593 1.604115 -0.868595 2.495692 0.999304 3.109337 8.329692 0.516569 1.226399 -0.724539 -0.021771 0.003991 0.024439 0.032972 -0.002536 -0.008682 -0.009350 0.008112 0.019123 -0.014755 0.000106 0.014649 1.687325 2.041828 0.005178 -0.379405 1.408634 -0.063288 1.611514 0.000015 47 H 3.297124 2.361269 14.328609 0.133723 0.980102 0.73859970E+01 0.70896708E+02 1.614058 1.573145 -0.911203 2.447453 0.998419 3.375260 9.266331 0.507843 1.256492 -0.713993 0.015317 -0.002095 -0.033692 0.037070 -0.006300 0.002009 0.003867 -0.000246 0.021874 -0.010897 0.002365 0.008532 1.629279 1.399215 -0.212556 -0.139802 1.844838 0.192519 1.643783 0.001605 48 H 3.140471 3.848903 12.080955 0.148951 0.932857 0.67795335E+01 0.63822116E+02 1.590114 1.531204 -0.709329 2.564599 0.999893 3.182606 8.708820 0.501692 1.296873 -0.706972 -0.030193 0.011400 -0.016923 0.036441 -0.002974 0.004033 -0.004649 0.016032 0.007781 -0.011051 0.000584 0.010468 1.620683 1.623255 -0.043593 0.365449 1.262012 -0.030445 1.976783 0.000620 49 H 4.388962 3.206835 13.043811 0.156504 0.910238 0.68130462E+01 0.65509948E+02 1.668899 1.616457 -1.355367 2.261093 0.993521 3.645228 10.759281 0.442916 1.438197 -0.675325 0.022601 -0.013412 0.021939 0.034235 -0.004881 0.004354 -0.006206 0.019531 0.002960 -0.013364 0.000091 0.013273 1.697042 1.765321 -0.453031 0.024929 1.821868 -0.178369 1.503938 0.000138 50 H 2.060787 4.126081 13.693628 0.262328 0.628228 0.41175057E+01 0.34965055E+02 1.318999 1.269493 -0.936536 2.511172 0.999933 2.885335 8.046256 0.491415 1.467769 -0.670799 -0.028229 -0.006431 -0.013137 0.031794 0.003072 -0.006526 -0.007473 0.006060 0.025824 -0.010320 -0.004470 0.014791 1.358387 1.755419 -0.199594 0.108642 1.129958 -0.057865 1.189784 0.000849 51 H 8.126333 8.311807 0.675038 0.161857 1.064487 0.78683048E+01 0.76072991E+02 1.673621 1.604141 -0.868615 2.495684 0.999304 3.109371 8.329846 0.516561 1.226409 -0.724537 0.014343 0.016859 0.024438 0.032972 0.004780 -0.003757 0.012194 0.000339 0.019124 -0.014755 0.000106 0.014649 1.687354 1.562474 0.271599 0.134897 1.888048 0.360227 1.611540 0.000015 52 H 7.148607 7.659213 14.328609 0.133723 0.980105 0.73860335E+01 0.70897176E+02 1.614064 1.573152 -0.911197 2.447455 0.998419 3.375269 9.266376 0.507840 1.256496 -0.713992 -0.009472 -0.012217 -0.033693 0.037070 0.003043 0.002346 -0.003674 0.011035 0.021873 -0.010897 0.002365 0.008532 1.629286 1.917519 -0.086682 0.236629 1.326547 0.024813 1.643791 0.001605 53 H 8.515262 7.051060 12.080955 0.148951 0.932865 0.67796114E+01 0.63823076E+02 1.590127 1.531215 -0.709334 2.564597 0.999893 3.182629 8.708917 0.501689 1.296877 -0.706971 0.024970 0.020448 -0.016922 0.036442 0.008430 -0.006043 -0.001167 -0.002865 0.007779 -0.011052 0.000584 0.010468 1.620697 1.390086 0.178222 -0.209094 1.495203 -0.301269 1.976802 0.000620 54 H 7.334969 6.290870 13.043811 0.156501 0.910260 0.68132496E+01 0.65512377E+02 1.668921 1.616478 -1.355384 2.261081 0.993521 3.645283 10.759474 0.442915 1.438191 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1.614077 1.573164 -0.911209 2.447447 0.998419 3.375298 9.266469 0.507839 1.256493 -0.713992 -0.005845 -0.014312 0.033692 0.037070 -0.003257 0.004354 -0.000194 -0.010789 0.021873 -0.010897 0.002365 0.008532 1.629299 1.549371 -0.299243 0.096827 1.694722 -0.217337 1.643805 0.001605 58 H 1.848766 10.899964 10.173045 0.148951 0.932858 0.67795410E+01 0.63822191E+02 1.590114 1.531203 -0.709324 2.564601 0.999893 3.182607 8.708817 0.501693 1.296871 -0.706973 0.005222 0.031848 0.016924 0.036442 0.005455 -0.002011 0.005817 -0.013169 0.007782 -0.011053 0.000585 0.010468 1.620684 1.314570 0.134627 0.156358 1.570697 0.331712 1.976784 0.000620 59 H 1.780568 9.497704 9.210189 0.156499 0.910260 0.68132479E+01 0.65512341E+02 1.668920 1.616477 -1.355372 2.261086 0.993521 3.645276 10.759443 0.442915 1.438190 -0.675327 0.000314 -0.026278 -0.021939 0.034234 0.006016 -0.003198 0.006874 -0.018219 0.002960 -0.013364 0.000092 0.013273 1.697065 1.415411 -0.251007 -0.142010 2.171829 0.110775 1.503956 0.000138 60 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0.377966 10.341236 0.052915 167 O 2.430810 8.872009 5.612459 -0.592436 33.838971 0.51190364E+03 0.12140763E+05 8.247966 6.964852 0.580197 2.241728 0.994989 27.588162 71.735492 0.726744 0.355359 -1.143328 -0.003285 0.001157 0.014010 0.014437 -0.071719 -0.018676 -0.006760 -0.101417 0.086066 -0.105079 0.031433 0.073647 9.204844 8.387795 -3.476732 -1.870444 9.926327 3.514580 9.300409 0.000769 168 O 0.590147 9.550333 6.621307 -0.628965 36.956855 0.68776144E+03 0.17594900E+05 8.821451 8.198485 -0.030201 2.028293 0.993648 29.154761 79.227093 0.653276 0.366489 -1.132384 0.013692 0.009621 0.025008 0.030090 0.005171 -0.003911 -0.061005 0.075161 -0.023558 -0.083127 0.035269 0.047858 9.205346 11.038364 -0.203876 -0.375190 9.072449 2.205676 7.505225 -0.001350 169 O -0.349767 9.636878 10.759067 -0.610316 40.480870 0.57556054E+03 0.14050211E+05 9.321287 7.422373 0.338119 2.162375 0.994242 27.862478 73.395956 0.699018 0.358943 -1.140966 -0.025558 0.057909 -0.028956 0.069607 0.014528 -0.014199 0.016853 -0.113336 0.124636 -0.081439 0.025613 0.055826 10.725322 6.315557 1.505805 -1.937288 10.472658 -5.797984 15.387750 0.008909 170 O -0.817022 10.857861 8.995067 -0.531193 32.278103 0.50862435E+03 0.12038393E+05 7.964069 6.943261 0.610023 2.258422 0.997682 26.852129 69.651539 0.728071 0.355436 -1.143763 0.009149 0.001139 0.012243 0.015326 -0.028614 0.035986 -0.011225 -0.093604 0.118481 -0.082999 0.020683 0.062316 8.659051 6.692728 -1.483197 1.868099 8.943284 -3.991592 10.341141 0.052915 171 O -2.146540 9.364379 5.612459 -0.592422 33.838590 0.51189711E+03 0.12140569E+05 8.247913 6.964816 0.580268 2.241753 0.994990 27.587966 71.734865 0.726745 0.355359 -1.143327 0.000652 -0.003410 0.014012 0.014435 0.079782 0.015187 -0.012799 -0.073510 0.086074 -0.105086 0.031434 0.073652 9.204776 6.530692 2.404538 -2.108452 11.783309 -3.377088 9.300326 0.000769 172 O -1.813654 7.431155 6.621307 -0.628948 36.954626 0.68770501E+03 0.17593059E+05 8.821024 8.198088 -0.030090 2.028342 0.993646 29.153752 79.222915 0.653300 0.366483 -1.132390 -0.015173 0.007061 0.024996 0.030081 -0.035131 0.054753 0.027113 -0.028621 -0.023500 -0.083095 0.035264 0.047830 9.204898 9.386920 -0.749393 -1.722509 10.722875 -1.427597 7.504898 -0.001350 173 O -1.418648 6.573894 10.759067 -0.610262 40.478958 0.57551699E+03 0.14048903E+05 9.321095 7.422167 0.337702 2.162280 0.994238 27.861233 73.392396 0.699016 0.358951 -1.140959 -0.037349 -0.051057 -0.028940 0.069565 0.041838 -0.007447 -0.020682 0.081872 0.124661 -0.081470 0.025690 0.055780 10.725152 10.737254 1.047172 5.989837 6.050627 1.221294 15.387574 0.008909 174 O -2.242422 5.558748 8.995067 -0.531194 32.278550 0.50863212E+03 0.12038630E+05 7.964162 6.943329 0.609982 2.258406 0.997682 26.852273 69.652190 0.728064 0.355437 -1.143761 -0.005560 0.007351 0.012236 0.015319 0.054837 -0.008275 0.036777 -0.002768 0.118463 -0.082996 0.020684 0.062312 8.659171 7.096257 1.716151 2.522830 8.539946 3.613684 10.341309 0.052914 175 O -0.284270 5.154092 5.612459 -0.592393 33.836432 0.51185765E+03 0.12139401E+05 8.247603 6.964578 0.580098 2.241732 0.994991 27.586865 71.731348 0.726752 0.355363 -1.143325 0.002643 0.002294 0.014019 0.014449 -0.008048 0.003493 0.019525 0.174850 0.086004 -0.105022 0.031404 0.073618 9.204417 12.551976 1.072124 3.978685 5.761299 -0.137462 9.299974 0.000769 176 O 1.223508 6.408992 6.621307 -0.628926 36.954164 0.68769551E+03 0.17592778E+05 8.821022 8.198090 -0.030218 2.028313 0.993642 29.153433 79.222302 0.653292 0.366489 -1.132385 0.001474 -0.016664 0.024984 0.030068 0.029962 -0.050835 0.033857 -0.046536 -0.023453 -0.083074 0.035250 0.047824 9.204899 9.739931 0.953142 2.097666 10.369817 -0.777926 7.504949 -0.001351 177 O 1.768414 7.179708 10.759067 -0.610275 40.478260 0.57551139E+03 0.14048707E+05 9.320903 7.422065 0.338023 2.162372 0.994241 27.861306 73.391996 0.699032 0.358944 -1.140966 0.062902 -0.006821 -0.028942 0.069576 -0.056337 0.021648 0.003864 0.031552 0.124658 -0.081437 0.025641 0.055796 10.724886 8.129025 -2.552835 -4.052463 8.658471 4.576482 15.387161 0.008909 178 O 3.059444 6.973872 8.995067 -0.531192 32.278270 0.50862773E+03 0.12038499E+05 7.964111 6.943298 0.609987 2.258409 0.997682 26.852195 69.651889 0.728066 0.355437 -1.143761 -0.003590 -0.008487 0.012238 0.015320 -0.026220 -0.027716 -0.025552 0.096354 0.118473 -0.082992 0.020677 0.062315 8.659099 9.665181 -0.232919 -4.390891 5.970921 0.377963 10.341195 0.052914 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998466 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= 66242 The rms potential error without charges in kcal/mol is= 6.76944 The rms potential error with partial charges in kcal/mol is= 0.85998 The RRMSE value at monopole order= 0.12704 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.85296 The RRMSE value at monopole order with cloud penetration is= 0.12600 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58622 The RRMSE value at dipole order= 0.08660 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57705 The RRMSE value at dipole order with cloud penetration= 0.08524 ****************************************************** 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.