72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.038000 0.000000 0.000000 }, { -0.835835 8.999268 0.000000 }, { -4.101182 -4.499492 13.603169 }] La 1.841582 4.499635 0.105016 1.928520 La 1.841534 4.499704 6.696568 1.928520 La 2.259401 0.000141 13.498153 1.928526 La 2.259449 0.000072 6.906601 1.928515 H 4.967110 -0.523736 2.043196 0.184672 H 5.431982 7.607999 1.700396 0.168927 H 4.789446 8.561010 0.587657 0.199261 H -0.448140 0.523779 2.043196 0.184099 H 7.289158 1.391305 1.700396 0.169009 H 7.931710 0.438270 0.587657 0.200397 H 7.132462 1.852099 4.758389 0.184642 H -0.921440 0.637201 5.101188 0.168919 H -1.929809 1.188868 6.213928 0.199263 H 5.588633 7.147268 4.758389 0.184102 H 5.440365 -0.637095 5.101188 0.168996 H 6.448718 -1.188738 6.213928 0.200397 H -0.866127 5.023512 11.559973 0.184671 H -1.330999 -3.108223 11.902773 0.168927 H -0.688463 -4.061234 13.015512 0.199262 H 4.549123 3.975997 11.559973 0.184099 H -3.188175 3.108471 11.902773 0.169009 H -3.830727 4.061506 13.015512 0.200397 H -3.031479 2.647677 8.844780 0.184642 H 5.022423 3.862575 8.501981 0.168919 H 6.030792 3.310908 7.389241 0.199263 H -1.487650 -2.647492 8.844780 0.184103 H -1.339382 5.136871 8.501981 0.168996 H -2.347735 5.688514 7.389241 0.200397 C 3.721728 6.842153 0.881213 0.737845 C 4.594002 7.969766 1.342361 -0.609457 C -0.038576 2.157134 0.881213 0.738455 C 8.127143 1.029530 1.342361 -0.610317 C -0.317055 2.410966 5.920371 0.737843 C -1.359159 1.438140 5.459224 -0.609418 C 4.000133 6.588426 5.920371 0.738447 C 5.878079 -1.438026 5.459224 -0.610309 C 0.379255 -2.342377 12.721956 0.737845 C -0.493019 -3.469990 12.260808 -0.609457 C 4.139559 2.342642 12.721956 0.738455 C -4.026160 3.470246 12.260808 -0.610318 C 4.418038 2.088810 7.682798 0.737844 C 5.460142 3.061636 8.143945 -0.609419 C 0.100850 -2.088650 7.682798 0.738448 C -1.777096 5.937802 8.143945 -0.610310 C 1.272825 5.018027 3.400792 0.502410 C 2.410291 3.981312 3.400792 0.501536 C 2.828158 -0.518251 10.202377 0.502411 C 1.690692 0.518464 10.202377 0.501536 O 2.464241 6.960223 0.886110 -0.601387 O 4.253751 5.762506 0.473934 -0.712919 O 0.734948 5.252897 2.294038 -0.582567 O 1.218911 2.039063 0.886110 -0.601616 O 8.467407 3.236772 0.473934 -0.712866 O 2.948184 3.746419 2.294038 -0.582034 O -0.550912 3.652145 5.915474 -0.601391 O 0.807159 1.981075 6.327650 -0.712910 O 0.989199 5.531897 4.507546 -0.582595 O 4.233990 5.347247 5.915474 -0.601620 O 3.711749 -1.980943 6.327650 -0.712865 O 2.693900 3.467465 4.507546 -0.581991 O 1.636742 -2.460447 12.717059 -0.601388 O -0.152768 -1.262730 13.129235 -0.712918 O 3.366035 -0.753121 11.309131 -0.582567 O 2.882072 2.460713 12.717059 -0.601617 O -4.366424 1.263004 13.129235 -0.712866 O 1.152799 0.753357 11.309131 -0.582034 O 4.651895 0.847631 7.687695 -0.601390 O 3.293824 2.518701 7.275519 -0.712910 O 3.111784 -1.032121 9.095623 -0.582594 O -0.133007 -0.847471 7.687695 -0.601619 O 0.389234 6.480719 7.275519 -0.712865 O 1.407083 1.032311 9.095623 -0.581991 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 1.841582 4.499635 0.105016 1.928520 182.097004 0.52915909E+04 0.21084264E+06 22.904055 21.221054 1.753587 2.137407 0.998648 102.552338 279.396973 0.481676 0.319138 -1.253510 0.000351 0.000290 -0.007440 0.007454 0.006704 -0.000108 0.000632 0.100724 0.311178 -0.102671 -0.001057 0.103728 24.380895 29.245556 0.332720 -0.000333 22.023821 -0.000400 21.873308 0.000047 2 La 1.841534 4.499704 6.696568 1.928520 182.094801 0.52915081E+04 0.21083842E+06 22.903816 21.220838 1.753615 2.137417 0.998649 102.552003 279.395029 0.481680 0.319137 -1.253512 -0.000288 -0.000353 0.007443 0.007457 -0.002660 0.000605 0.000001 -0.101467 0.311093 -0.102654 -0.001046 0.103699 24.380641 22.024146 -0.337940 -0.000400 29.244700 -0.000496 21.873075 0.000042 3 La 2.259401 0.000141 13.498153 1.928526 182.096141 0.52915582E+04 0.21084099E+06 22.903981 21.220987 1.753588 2.137409 0.998648 102.552097 279.396031 0.481677 0.319138 -1.253511 -0.000351 -0.000293 0.007440 0.007454 0.006707 -0.000107 0.000629 0.100722 0.311169 -0.102669 -0.001056 0.103725 24.380815 29.245463 0.332715 -0.000332 22.023750 -0.000400 21.873234 0.000042 4 La 2.259449 0.000072 6.906601 1.928515 182.095542 0.52915358E+04 0.21083981E+06 22.903884 21.220899 1.753611 2.137415 0.998649 102.552173 279.395748 0.481679 0.319137 -1.253512 0.000289 0.000350 -0.007444 0.007458 -0.002659 0.000602 0.000000 -0.101466 0.311083 -0.102651 -0.001045 0.103696 24.380715 22.024205 -0.337942 -0.000402 29.244797 -0.000491 21.873142 0.000045 5 H 4.967110 -0.523736 2.043196 0.184672 0.940661 0.69171089E+01 0.64971016E+02 1.557199 1.514091 -0.870004 2.489795 0.999835 3.044669 8.126702 0.524687 1.242827 -0.719750 -0.010709 0.003943 0.006716 0.013241 -0.001235 -0.003856 0.001788 0.002900 0.000524 -0.003370 -0.001947 0.005318 1.566152 1.456643 -0.141099 -0.222008 1.499211 0.269777 1.742604 -0.000001 6 H 5.431982 7.607999 1.700396 0.168927 1.074092 0.82860786E+01 0.82020440E+02 1.739174 1.685287 -1.115962 2.357118 0.998508 3.411244 9.572754 0.481397 1.285375 -0.708525 0.007406 -0.004705 0.003164 0.009327 -0.000593 0.004666 -0.001764 0.001267 -0.012658 -0.006772 0.001242 0.005530 1.751837 2.101543 -0.168163 0.261195 1.565658 -0.091461 1.588311 -0.000001 7 H 4.789446 8.561010 0.587657 0.199261 0.878126 0.63998659E+01 0.60549526E+02 1.635582 1.570540 -1.217100 2.340666 0.996003 3.431583 10.029460 0.447927 1.445302 -0.674857 0.001998 0.006626 -0.014706 0.016253 -0.000233 0.000865 -0.001081 -0.002362 0.020000 -0.004590 -0.002276 0.006866 1.662421 1.463068 0.140869 -0.083471 1.758334 -0.430267 1.765860 -0.000001 8 H -0.448140 0.523779 2.043196 0.184099 0.940558 0.69140465E+01 0.64914901E+02 1.554860 1.511932 -0.859855 2.493559 0.999850 3.044420 8.116089 0.526175 1.239834 -0.720408 0.010988 -0.004162 0.007029 0.013692 -0.001292 0.003860 -0.001767 0.002885 0.000559 -0.003336 -0.002000 0.005336 1.563763 1.454562 -0.140769 0.221429 1.496993 -0.269084 1.739734 -0.000001 9 H 7.289158 1.391305 1.700396 0.169009 1.073577 0.82817478E+01 0.81971478E+02 1.739037 1.685184 -1.116313 2.357081 0.998456 3.411014 9.573516 0.481239 1.285891 -0.708414 -0.007350 0.004864 0.002991 0.009307 -0.000578 -0.004731 0.001722 0.001409 -0.012255 -0.006708 0.001131 0.005577 1.751690 2.101351 -0.167975 -0.261154 1.565485 0.091400 1.588233 -0.000001 10 H 7.931710 0.438270 0.587657 0.200397 0.874824 0.63714636E+01 0.60232323E+02 1.633718 1.568866 -1.219512 2.340326 0.995857 3.426759 10.021386 0.447252 1.448651 -0.674259 -0.001741 -0.006436 -0.014185 0.015673 0.000023 -0.000933 0.001138 -0.002148 0.019810 -0.004461 -0.002363 0.006824 1.660484 1.461543 0.140608 0.083264 1.756253 0.429465 1.763655 -0.000001 11 H 7.132462 1.852099 4.758389 0.184642 0.940622 0.69166699E+01 0.64965267E+02 1.557095 1.513994 -0.870048 2.489758 0.999835 3.044597 8.126165 0.524734 1.242747 -0.719768 -0.004928 0.010310 -0.006726 0.013259 -0.001476 0.002130 -0.003668 -0.002387 0.000549 -0.003361 -0.001946 0.005307 1.566047 1.524728 -0.134750 0.289118 1.430932 -0.196084 1.742481 -0.000001 12 H -0.921440 0.637201 5.101188 0.168919 1.074136 0.82865604E+01 0.82026740E+02 1.739248 1.685358 -1.115958 2.357113 0.998508 3.411373 9.573335 0.481375 1.285409 -0.708517 0.005369 -0.006937 -0.003165 0.009326 -0.000700 -0.002187 0.004482 -0.001028 -0.012670 -0.006773 0.001243 0.005530 1.751912 1.601275 -0.214640 -0.115225 2.066088 0.251629 1.588373 -0.000001 13 H -1.929809 1.188868 6.213928 0.199263 0.878095 0.63995981E+01 0.60546402E+02 1.635553 1.570516 -1.216966 2.340732 0.996007 3.431506 10.029209 0.447927 1.445317 -0.674854 -0.006416 -0.002598 0.014706 0.016254 -0.000010 -0.001156 0.000759 0.002403 0.020001 -0.004588 -0.002278 0.006866 1.662389 1.729842 0.165638 -0.420689 1.491510 -0.122892 1.765816 -0.000001 14 H 5.588633 7.147268 4.758389 0.184102 0.940608 0.69145335E+01 0.64920695E+02 1.554922 1.511990 -0.859928 2.493527 0.999850 3.044503 8.116419 0.526162 1.239842 -0.720406 0.005167 -0.010558 -0.007022 0.013692 -0.001535 -0.002115 0.003684 -0.002359 0.000572 -0.003337 -0.002002 0.005339 1.563825 1.522619 -0.134467 -0.288429 1.429056 0.195611 1.739801 -0.000001 15 H 5.440365 -0.637095 5.101188 0.168996 1.073606 0.82820188E+01 0.81974879E+02 1.739072 1.685215 -1.116373 2.357055 0.998455 3.411076 9.573750 0.481233 1.285896 -0.708413 -0.005526 0.006869 -0.002987 0.009308 -0.000700 0.002149 -0.004555 -0.001178 -0.012264 -0.006711 0.001129 0.005582 1.751727 1.601035 -0.214453 0.115169 2.065878 -0.251598 1.588268 -0.000001 16 H 6.448718 -1.188738 6.213928 0.200397 0.874918 0.63722425E+01 0.60240806E+02 1.633740 1.568884 -1.219851 2.340165 0.995850 3.426860 10.021382 0.447288 1.448507 -0.674284 0.006244 0.002325 0.014183 0.015670 0.000220 0.001217 -0.000822 0.002098 0.019814 -0.004459 -0.002365 0.006824 1.660508 1.727855 0.165349 0.419938 1.489979 0.122631 1.763689 -0.000001 17 H -0.866127 5.023512 11.559973 0.184671 0.940662 0.69171151E+01 0.64971073E+02 1.557198 1.514090 -0.870002 2.489796 0.999835 3.044670 8.126698 0.524688 1.242824 -0.719751 0.010709 -0.003943 -0.006715 0.013241 -0.001235 -0.003856 0.001788 0.002900 0.000523 -0.003370 -0.001947 0.005317 1.566152 1.456642 -0.141099 -0.222008 1.499210 0.269777 1.742603 -0.000001 18 H -1.330999 -3.108223 11.902773 0.168927 1.074090 0.82860592E+01 0.82020196E+02 1.739172 1.685285 -1.115962 2.357119 0.998508 3.411238 9.572733 0.481397 1.285375 -0.708525 -0.007406 0.004705 -0.003164 0.009327 -0.000593 0.004667 -0.001764 0.001267 -0.012658 -0.006772 0.001242 0.005530 1.751835 2.101540 -0.168162 0.261194 1.565657 -0.091461 1.588309 -0.000001 19 H -0.688463 -4.061234 13.015512 0.199262 0.878124 0.63998493E+01 0.60549343E+02 1.635581 1.570539 -1.217101 2.340666 0.996003 3.431580 10.029456 0.447927 1.445304 -0.674856 -0.001998 -0.006626 0.014706 0.016253 -0.000233 0.000866 -0.001081 -0.002362 0.019999 -0.004590 -0.002276 0.006866 1.662420 1.463067 0.140869 -0.083471 1.758332 -0.430266 1.765859 -0.000001 20 H 4.549123 3.975997 11.559973 0.184099 0.940559 0.69140621E+01 0.64915077E+02 1.554861 1.511933 -0.859857 2.493558 0.999850 3.044423 8.116096 0.526175 1.239833 -0.720408 -0.010988 0.004162 -0.007029 0.013692 -0.001292 0.003860 -0.001767 0.002885 0.000558 -0.003336 -0.002000 0.005336 1.563764 1.454563 -0.140769 0.221429 1.496993 -0.269084 1.739735 -0.000001 21 H -3.188175 3.108471 11.902773 0.169009 1.073570 0.82816860E+01 0.81970745E+02 1.739034 1.685181 -1.116307 2.357084 0.998456 3.411001 9.573484 0.481238 1.285896 -0.708413 0.007350 -0.004864 -0.002991 0.009307 -0.000578 -0.004731 0.001722 0.001410 -0.012255 -0.006708 0.001131 0.005577 1.751686 2.101346 -0.167974 -0.261153 1.565482 0.091400 1.588230 -0.000001 22 H -3.830727 4.061506 13.015512 0.200397 0.874823 0.63714552E+01 0.60232233E+02 1.633718 1.568866 -1.219512 2.340326 0.995857 3.426758 10.021387 0.447251 1.448652 -0.674259 0.001741 0.006435 0.014184 0.015673 0.000023 -0.000933 0.001138 -0.002148 0.019809 -0.004461 -0.002362 0.006823 1.660484 1.461543 0.140608 0.083264 1.756253 0.429465 1.763655 -0.000001 23 H -3.031479 2.647677 8.844780 0.184642 0.940624 0.69166856E+01 0.64965454E+02 1.557097 1.513996 -0.870050 2.489757 0.999835 3.044601 8.126179 0.524734 1.242747 -0.719768 0.004927 -0.010309 0.006726 0.013259 -0.001476 0.002130 -0.003668 -0.002387 0.000550 -0.003361 -0.001946 0.005307 1.566049 1.524730 -0.134750 0.289119 1.430933 -0.196085 1.742483 -0.000001 24 H 5.022423 3.862575 8.501981 0.168919 1.074140 0.82866082E+01 0.82027343E+02 1.739254 1.685363 -1.115964 2.357110 0.998508 3.411383 9.573375 0.481374 1.285409 -0.708517 -0.005369 0.006937 0.003165 0.009325 -0.000700 -0.002187 0.004482 -0.001028 -0.012670 -0.006773 0.001243 0.005530 1.751918 1.601280 -0.214641 -0.115226 2.066095 0.251630 1.588378 -0.000001 25 H 6.030792 3.310908 7.389241 0.199263 0.878094 0.63995857E+01 0.60546262E+02 1.635552 1.570515 -1.216965 2.340733 0.996007 3.431504 10.029205 0.447927 1.445318 -0.674854 0.006416 0.002598 -0.014706 0.016254 -0.000010 -0.001156 0.000759 0.002403 0.020002 -0.004588 -0.002278 0.006866 1.662389 1.729842 0.165638 -0.420689 1.491509 -0.122892 1.765815 -0.000001 26 H -1.487650 -2.647492 8.844780 0.184103 0.940602 0.69144785E+01 0.64920029E+02 1.554913 1.511982 -0.859920 2.493532 0.999850 3.044491 8.116369 0.526165 1.239839 -0.720406 -0.005167 0.010558 0.007022 0.013693 -0.001535 -0.002115 0.003685 -0.002359 0.000572 -0.003337 -0.002002 0.005339 1.563817 1.522611 -0.134466 -0.288426 1.429049 0.195609 1.739791 -0.000001 27 H -1.339382 5.136871 8.501981 0.168996 1.073609 0.82820487E+01 0.81975254E+02 1.739076 1.685218 -1.116376 2.357053 0.998455 3.411082 9.573773 0.481233 1.285896 -0.708413 0.005526 -0.006869 0.002987 0.009308 -0.000700 0.002149 -0.004554 -0.001178 -0.012264 -0.006711 0.001129 0.005582 1.751730 1.601037 -0.214453 0.115169 2.065882 -0.251599 1.588271 -0.000001 28 H -2.347735 5.688514 7.389241 0.200397 0.874916 0.63722290E+01 0.60240656E+02 1.633740 1.568883 -1.219853 2.340165 0.995850 3.426858 10.021379 0.447287 1.448508 -0.674284 -0.006244 -0.002325 -0.014183 0.015670 0.000220 0.001217 -0.000821 0.002098 0.019814 -0.004459 -0.002365 0.006824 1.660507 1.727855 0.165349 0.419938 1.489978 0.122631 1.763688 -0.000001 29 C 3.721728 6.842153 0.881213 0.737845 19.543858 0.22335117E+03 0.45019040E+04 6.776742 5.373464 0.017231 2.081602 0.999180 20.792686 57.672299 0.626825 0.484788 -1.011695 0.007750 -0.012668 -0.004998 0.015669 -0.000432 -0.020090 -0.047664 -0.031568 0.264438 -0.064595 -0.042687 0.107282 7.487676 9.109783 0.704791 0.059915 8.859693 1.732228 4.493552 -0.000001 30 C 4.594002 7.969766 1.342361 -0.609457 30.155803 0.49697101E+03 0.12031432E+05 8.066494 7.080280 0.223365 2.027898 0.997443 32.897695 94.690227 0.668835 0.378269 -1.094572 -0.015518 -0.012699 -0.010634 0.022697 -0.002698 -0.002070 0.003009 0.010053 0.003553 -0.007061 0.000440 0.006620 8.554962 8.540214 1.993760 0.492018 9.859613 0.665805 7.265061 -0.000011 31 C -0.038576 2.157134 0.881213 0.738455 19.544129 0.22335037E+03 0.45023041E+04 6.779422 5.375353 0.016155 2.081236 0.999169 20.794920 57.698756 0.626324 0.485131 -1.011421 -0.007051 0.012812 -0.004600 0.015330 -0.000403 0.020253 0.047266 -0.031183 0.264036 -0.064385 -0.042560 0.106946 7.490723 9.114102 0.704913 -0.059833 8.862787 -1.732930 4.495279 -0.000001 32 C 8.127143 1.029530 1.342361 -0.610317 30.167934 0.49725202E+03 0.12039191E+05 8.066874 7.080885 0.226563 2.028682 0.997478 32.901641 94.686187 0.669045 0.378120 -1.094748 0.015351 0.012548 -0.009109 0.021820 -0.003113 0.002090 -0.003927 0.011214 0.004166 -0.008296 0.000870 0.007426 8.555380 8.541967 1.995428 -0.493335 9.860080 -0.666046 7.264094 -0.000011 33 C -0.317055 2.410966 5.920371 0.737843 19.543382 0.22334397E+03 0.45017309E+04 6.776692 5.373417 0.017151 2.081589 0.999182 20.792429 57.671756 0.626820 0.484795 -1.011689 0.013353 -0.006542 0.005003 0.015689 0.002499 -0.045595 -0.024436 0.031165 0.264434 -0.064587 -0.042697 0.107284 7.487624 8.731903 0.669704 1.719255 9.237435 0.219854 4.493533 -0.000001 34 C -1.359159 1.438140 5.459224 -0.609418 30.155775 0.49697115E+03 0.12031471E+05 8.066633 7.080405 0.223351 2.027891 0.997442 32.897591 94.690938 0.668809 0.378282 -1.094560 0.011200 0.016630 0.010605 0.022682 -0.003586 0.003204 -0.001776 -0.008919 0.003553 -0.007087 0.000453 0.006634 8.555114 9.481307 2.081221 0.617462 8.918910 0.551580 7.265125 -0.000011 35 C 4.000133 6.588426 5.920371 0.738447 19.544447 0.22335518E+03 0.45024255E+04 6.779492 5.375407 0.016121 2.081222 0.999169 20.795122 57.699481 0.626322 0.485130 -1.011422 -0.013410 0.005830 0.004616 0.015334 0.002484 0.045203 0.024514 0.030787 0.264037 -0.064369 -0.042578 0.106947 7.490805 8.735250 0.669734 -1.719977 9.241860 -0.219846 4.495306 -0.000001 36 C 5.878079 -1.438026 5.459224 -0.610309 30.167244 0.49723533E+03 0.12038703E+05 8.066798 7.080803 0.226676 2.028723 0.997478 32.901323 94.685373 0.669043 0.378124 -1.094744 -0.011090 -0.016420 0.009092 0.021801 -0.004093 -0.004085 0.001712 -0.009925 0.004160 -0.008304 0.000877 0.007427 8.555307 9.481217 2.082634 -0.617537 8.920666 -0.552776 7.264038 -0.000011 37 C 0.379255 -2.342377 12.721956 0.737845 19.543870 0.22335134E+03 0.45019081E+04 6.776744 5.373465 0.017231 2.081602 0.999180 20.792693 57.672316 0.626825 0.484788 -1.011695 -0.007750 0.012668 0.004998 0.015669 -0.000433 -0.020090 -0.047663 -0.031568 0.264437 -0.064595 -0.042686 0.107282 7.487678 9.109785 0.704790 0.059914 8.859695 1.732228 4.493553 -0.000001 38 C -0.493019 -3.469990 12.260808 -0.609457 30.155752 0.49696998E+03 0.12031404E+05 8.066496 7.080281 0.223366 2.027898 0.997443 32.897653 94.690152 0.668833 0.378270 -1.094572 0.015518 0.012699 0.010635 0.022697 -0.002698 -0.002070 0.003009 0.010054 0.003551 -0.007060 0.000440 0.006620 8.554964 8.540215 1.993761 0.492018 9.859616 0.665806 7.265062 -0.000011 39 C 4.139559 2.342642 12.721956 0.738455 19.544119 0.22335024E+03 0.45023005E+04 6.779419 5.375351 0.016156 2.081236 0.999169 20.794910 57.698714 0.626325 0.485130 -1.011422 0.007051 -0.012812 0.004600 0.015330 -0.000403 0.020253 0.047266 -0.031182 0.264035 -0.064385 -0.042560 0.106945 7.490719 9.114097 0.704911 -0.059833 8.862784 -1.732929 4.495277 -0.000001 40 C -4.026160 3.470246 12.260808 -0.610318 30.167868 0.49725075E+03 0.12039158E+05 8.066883 7.080893 0.226566 2.028683 0.997478 32.901586 94.686152 0.669042 0.378122 -1.094746 -0.015351 -0.012548 0.009110 0.021820 -0.003113 0.002090 -0.003927 0.011215 0.004164 -0.008296 0.000870 0.007427 8.555390 8.541975 1.995432 -0.493334 9.860093 -0.666049 7.264103 -0.000011 41 C 4.418038 2.088810 7.682798 0.737844 19.543378 0.22334392E+03 0.45017294E+04 6.776691 5.373416 0.017152 2.081589 0.999182 20.792425 57.671741 0.626820 0.484795 -1.011689 -0.013353 0.006542 -0.005004 0.015689 0.002499 -0.045594 -0.024436 0.031165 0.264435 -0.064587 -0.042697 0.107284 7.487623 8.731900 0.669705 1.719255 9.237435 0.219855 4.493532 -0.000001 42 C 5.460142 3.061636 8.143945 -0.609419 30.155802 0.49697171E+03 0.12031489E+05 8.066640 7.080411 0.223346 2.027889 0.997442 32.897619 94.691072 0.668809 0.378283 -1.094559 -0.011200 -0.016630 -0.010605 0.022682 -0.003585 0.003204 -0.001776 -0.008920 0.003555 -0.007087 0.000454 0.006633 8.555122 9.481317 2.081222 0.617463 8.918920 0.551582 7.265131 -0.000010 43 C 0.100850 -2.088650 7.682798 0.738448 19.544446 0.22335518E+03 0.45024251E+04 6.779490 5.375406 0.016123 2.081223 0.999169 20.795118 57.699453 0.626322 0.485130 -1.011422 0.013410 -0.005830 -0.004616 0.015334 0.002485 0.045202 0.024514 0.030787 0.264037 -0.064369 -0.042578 0.106947 7.490802 8.735245 0.669734 -1.719975 9.241859 -0.219846 4.495304 -0.000001 44 C -1.777096 5.937802 8.143945 -0.610310 30.167264 0.49723583E+03 0.12038718E+05 8.066802 7.080807 0.226677 2.028723 0.997478 32.901333 94.685400 0.669043 0.378124 -1.094744 0.011090 0.016421 -0.009093 0.021802 -0.004094 -0.004085 0.001713 -0.009926 0.004159 -0.008305 0.000877 0.007428 8.555311 9.481222 2.082637 -0.617535 8.920672 -0.552780 7.264038 -0.000011 45 C 1.272825 5.018027 3.400792 0.502410 23.337889 0.27439795E+03 0.58093386E+04 7.388544 5.834525 0.052880 2.062570 0.999483 23.367429 65.922909 0.621869 0.465223 -1.024548 -0.104481 0.095226 -0.000001 0.141366 0.116820 -0.028875 -0.031616 -0.021681 -0.242553 -0.088302 -0.076897 0.165199 8.161332 6.189507 -1.675973 0.670663 5.878197 0.735892 12.416291 -0.000003 46 C 2.410291 3.981312 3.400792 0.501536 23.328403 0.27426294E+03 0.58058994E+04 7.387913 5.834074 0.053478 2.062785 0.999451 23.360955 65.906301 0.621721 0.465380 -1.024438 0.103843 -0.094644 -0.000003 0.140502 0.117292 0.029623 0.032575 -0.021768 -0.241082 -0.088235 -0.077616 0.165851 8.160631 6.189023 -1.675844 -0.670540 5.877709 -0.735634 12.415163 -0.000003 47 C 2.828158 -0.518251 10.202377 0.502411 23.337897 0.27439805E+03 0.58093415E+04 7.388546 5.834527 0.052877 2.062569 0.999483 23.367432 65.922923 0.621869 0.465223 -1.024548 0.104482 -0.095225 0.000001 0.141366 0.116820 -0.028875 -0.031616 -0.021680 -0.242552 -0.088302 -0.076897 0.165199 8.161334 6.189509 -1.675974 0.670664 5.878199 0.735892 12.416295 -0.000002 48 C 1.690692 0.518464 10.202377 0.501536 23.328409 0.27426302E+03 0.58059017E+04 7.387915 5.834076 0.053476 2.062784 0.999451 23.360960 65.906325 0.621721 0.465380 -1.024438 -0.103843 0.094644 0.000003 0.140502 0.117293 0.029623 0.032575 -0.021768 -0.241082 -0.088235 -0.077616 0.165851 8.160634 6.189025 -1.675844 -0.670541 5.877710 -0.735634 12.415167 -0.000002 49 O 2.464241 6.960223 0.886110 -0.601387 31.326030 0.50142451E+03 0.11792592E+05 7.720432 6.826658 0.831000 2.321099 0.997153 27.344342 70.056960 0.747240 0.348532 -1.152618 -0.011960 0.031623 0.037871 0.050767 0.002831 -0.007823 -0.059257 0.152957 0.043111 -0.111553 0.039920 0.071632 8.197253 12.689783 -0.027416 -0.018110 6.543761 -0.339543 5.358216 -0.000019 50 O 4.253751 5.762506 0.473934 -0.712919 45.681822 0.71756626E+03 0.18507510E+05 10.090340 8.300616 0.139356 2.060157 0.995389 30.112646 81.506012 0.659523 0.360072 -1.140198 -0.018823 0.041318 -0.008176 0.046134 -0.021912 -0.032761 -0.008074 -0.125545 0.133649 -0.096776 0.043565 0.053211 11.219092 10.876961 -3.346787 -2.795728 14.537193 3.586266 8.243122 -0.000019 51 O 0.734948 5.252897 2.294038 -0.582567 37.910544 0.58226826E+03 0.14299794E+05 8.967251 7.524297 0.215569 2.094901 0.997840 28.744870 76.727689 0.684005 0.364620 -1.132954 -0.003968 0.033758 0.075492 0.082791 0.085110 0.024849 -0.031030 -0.046621 0.146720 -0.121459 0.050874 0.070585 9.890763 7.555975 -0.525914 3.095211 6.317560 -1.216224 15.798753 -0.000016 52 O 1.218911 2.039063 0.886110 -0.601616 31.353736 0.50199095E+03 0.11809833E+05 7.726996 6.832119 0.821199 2.318030 0.997107 27.350015 70.094511 0.746641 0.348695 -1.152425 0.012017 -0.031526 0.037742 0.050624 0.003103 0.007861 0.059049 0.153883 0.042443 -0.111719 0.039507 0.072212 8.204418 12.701492 -0.027538 0.018163 6.549390 0.339787 5.362372 -0.000018 53 O 8.467407 3.236772 0.473934 -0.712866 45.665315 0.71723169E+03 0.18496406E+05 10.086879 8.297724 0.131023 2.057429 0.995249 30.109147 81.486521 0.659764 0.359989 -1.140283 0.018126 -0.041577 -0.007934 0.046045 -0.021919 0.032865 0.007707 -0.125983 0.133848 -0.097020 0.043902 0.053118 11.215181 10.873272 -3.346558 2.794838 14.531819 -3.585018 8.240452 -0.000018 54 O 2.948184 3.746419 2.294038 -0.582034 37.905997 0.58219827E+03 0.14297632E+05 8.966682 7.523882 0.219576 2.096138 0.997926 28.741592 76.717511 0.684020 0.364623 -1.132953 0.003728 -0.033079 0.076400 0.083337 0.084575 -0.025201 0.031358 -0.047349 0.148739 -0.121544 0.050991 0.070553 9.890116 7.555581 -0.525809 -3.094828 6.317265 1.216442 15.797502 -0.000016 55 O -0.550912 3.652145 5.915474 -0.601391 31.326194 0.50142672E+03 0.11792654E+05 7.720458 6.826665 0.831021 2.321104 0.997151 27.344381 70.057037 0.747242 0.348531 -1.152619 -0.032603 0.008969 -0.037871 0.050771 -0.011299 -0.058286 -0.013273 -0.151406 0.043049 -0.111562 0.039908 0.071654 8.197292 6.601420 -0.592957 -0.336399 12.632247 -0.049454 5.358209 -0.000018 56 O 0.807159 1.981075 6.327650 -0.712910 45.681888 0.71756625E+03 0.18507533E+05 10.090401 8.300658 0.139612 2.060237 0.995393 30.112569 81.506191 0.659516 0.360076 -1.140194 -0.042882 0.014902 0.008168 0.046127 -0.009987 -0.004991 -0.033356 0.131476 0.133619 -0.096771 0.043583 0.053188 11.219161 15.122331 -2.952423 3.829504 10.291919 -2.452113 8.243232 -0.000019 57 O 0.989199 5.531897 4.507546 -0.582595 37.910971 0.58227987E+03 0.14300146E+05 8.967315 7.524368 0.215419 2.094848 0.997838 28.745075 76.728347 0.684003 0.364619 -1.132955 -0.033969 0.000832 -0.075459 0.082756 0.087944 -0.033210 0.021866 0.014450 0.146684 -0.121452 0.050857 0.070595 9.890823 6.425094 -0.630991 -1.497339 7.448634 2.969522 15.798742 -0.000016 58 O 4.233990 5.347247 5.915474 -0.601620 31.354641 0.50201026E+03 0.11810417E+05 7.727202 6.832302 0.821352 2.318078 0.997108 27.350184 70.095630 0.746622 0.348701 -1.152419 0.032511 -0.009047 -0.037760 0.050642 -0.011125 0.058078 0.013271 -0.152387 0.042488 -0.111727 0.039532 0.072195 8.204639 6.607239 -0.593525 0.336678 12.644159 0.049490 5.362520 -0.000018 59 O 3.711749 -1.980943 6.327650 -0.712865 45.664855 0.71722408E+03 0.18496152E+05 10.086804 8.297670 0.131312 2.057522 0.995252 30.109019 81.485912 0.659767 0.359989 -1.140285 0.043081 -0.014210 0.007932 0.046052 -0.009941 0.004636 0.033443 0.131917 0.133797 -0.097022 0.043915 0.053107 11.215102 15.116774 -2.952491 -3.828065 10.288207 2.451298 8.240326 -0.000019 60 O 2.693900 3.467465 4.507546 -0.581991 37.905965 0.58219483E+03 0.14297549E+05 8.966747 7.523922 0.219665 2.096166 0.997925 28.741326 76.717210 0.684008 0.364629 -1.132946 0.033288 -0.000637 -0.076439 0.083375 0.087493 0.033558 -0.022191 0.015380 0.148839 -0.121563 0.051002 0.070561 9.890196 6.424697 -0.630814 1.497367 7.448156 -2.969054 15.797734 -0.000014 61 O 1.636742 -2.460447 12.717059 -0.601388 31.326016 0.50142423E+03 0.11792583E+05 7.720429 6.826655 0.831004 2.321100 0.997153 27.344343 70.056949 0.747241 0.348531 -1.152618 0.011960 -0.031624 -0.037872 0.050768 0.002831 -0.007823 -0.059256 0.152957 0.043110 -0.111552 0.039920 0.071632 8.197250 12.689777 -0.027416 -0.018110 6.543758 -0.339543 5.358214 -0.000017 62 O -0.152768 -1.262730 13.129235 -0.712918 45.681800 0.71756578E+03 0.18507494E+05 10.090336 8.300613 0.139352 2.060156 0.995389 30.112637 81.505977 0.659524 0.360072 -1.140198 0.018822 -0.041318 0.008176 0.046133 -0.021912 -0.032761 -0.008074 -0.125545 0.133648 -0.096776 0.043565 0.053211 11.219088 10.876957 -3.346787 -2.795728 14.537188 3.586265 8.243119 -0.000019 63 O 3.366035 -0.753121 11.309131 -0.582567 37.910485 0.58226709E+03 0.14299757E+05 8.967239 7.524286 0.215572 2.094902 0.997840 28.744857 76.727611 0.684006 0.364619 -1.132955 0.003969 -0.033758 -0.075492 0.082791 0.085110 0.024849 -0.031030 -0.046620 0.146718 -0.121458 0.050874 0.070584 9.890748 7.555965 -0.525913 3.095208 6.317552 -1.216223 15.798728 -0.000015 64 O 2.882072 2.460713 12.717059 -0.601617 31.353714 0.50199053E+03 0.11809821E+05 7.726991 6.832115 0.821202 2.318031 0.997107 27.350011 70.094483 0.746642 0.348695 -1.152426 -0.012017 0.031526 -0.037742 0.050623 0.003103 0.007861 0.059048 0.153882 0.042443 -0.111719 0.039507 0.072212 8.204413 12.701484 -0.027537 0.018162 6.549385 0.339787 5.362369 -0.000020 65 O -4.366424 1.263004 13.129235 -0.712866 45.665291 0.71723117E+03 0.18496390E+05 10.086875 8.297722 0.131022 2.057429 0.995249 30.109135 81.486478 0.659764 0.359989 -1.140283 -0.018125 0.041577 0.007934 0.046045 -0.021919 0.032865 0.007707 -0.125982 0.133846 -0.097019 0.043902 0.053117 11.215178 10.873268 -3.346557 2.794838 14.531815 -3.585018 8.240450 -0.000019 66 O 1.152799 0.753357 11.309131 -0.582034 37.905957 0.58219743E+03 0.14297605E+05 8.966674 7.523875 0.219576 2.096139 0.997926 28.741579 76.717449 0.684020 0.364623 -1.132953 -0.003728 0.033079 -0.076400 0.083337 0.084575 -0.025201 0.031359 -0.047348 0.148740 -0.121544 0.050991 0.070553 9.890107 7.555574 -0.525808 -3.094826 6.317259 1.216441 15.797489 -0.000015 67 O 4.651895 0.847631 7.687695 -0.601390 31.326143 0.50142565E+03 0.11792622E+05 7.720448 6.826656 0.831023 2.321105 0.997151 27.344363 70.056960 0.747242 0.348530 -1.152619 0.032603 -0.008969 0.037870 0.050770 -0.011299 -0.058286 -0.013274 -0.151406 0.043049 -0.111562 0.039908 0.071654 8.197281 6.601410 -0.592956 -0.336399 12.632231 -0.049453 5.358203 -0.000018 68 O 3.293824 2.518701 7.275519 -0.712910 45.681923 0.71756701E+03 0.18507558E+05 10.090408 8.300663 0.139610 2.060236 0.995393 30.112581 81.506247 0.659516 0.360076 -1.140194 0.042882 -0.014903 -0.008168 0.046127 -0.009987 -0.004991 -0.033356 0.131476 0.133620 -0.096772 0.043583 0.053188 11.219168 15.122341 -2.952422 3.829506 10.291926 -2.452114 8.243238 -0.000020 69 O 3.111784 -1.032121 9.095623 -0.582594 37.910973 0.58227996E+03 0.14300149E+05 8.967314 7.524367 0.215417 2.094847 0.997838 28.745084 76.728371 0.684003 0.364619 -1.132955 0.033969 -0.000831 0.075459 0.082756 0.087944 -0.033210 0.021866 0.014451 0.146684 -0.121453 0.050858 0.070595 9.890822 6.425093 -0.630991 -1.497339 7.448634 2.969522 15.798738 -0.000015 70 O -0.133007 -0.847471 7.687695 -0.601619 31.354571 0.50200881E+03 0.11810373E+05 7.727189 6.832290 0.821353 2.318079 0.997108 27.350161 70.095529 0.746623 0.348700 -1.152420 -0.032511 0.009047 0.037759 0.050641 -0.011125 0.058077 0.013271 -0.152387 0.042489 -0.111726 0.039531 0.072195 8.204625 6.607226 -0.593524 0.336677 12.644136 0.049491 5.362512 -0.000019 71 O 0.389234 6.480719 7.275519 -0.712865 45.664850 0.71722411E+03 0.18496153E+05 10.086805 8.297671 0.131312 2.057522 0.995252 30.109018 81.485918 0.659767 0.359989 -1.140285 -0.043081 0.014211 -0.007933 0.046053 -0.009940 0.004636 0.033443 0.131917 0.133797 -0.097022 0.043915 0.053107 11.215102 15.116774 -2.952488 -3.828064 10.288207 2.451297 8.240326 -0.000020 72 O 1.407083 1.032311 9.095623 -0.581991 37.906020 0.58219591E+03 0.14297583E+05 8.966757 7.523930 0.219660 2.096164 0.997925 28.741349 76.717303 0.684008 0.364629 -1.132946 -0.033287 0.000637 0.076439 0.083375 0.087494 0.033558 -0.022191 0.015381 0.148840 -0.121564 0.051003 0.070561 9.890206 6.424704 -0.630815 1.497368 7.448164 -2.969057 15.797752 -0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000378 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= 5128 The rms potential error without charges in kcal/mol is= 11.37215 The rms potential error with partial charges in kcal/mol is= 0.80010 The RRMSE value at monopole order= 0.07036 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81527 The RRMSE value at monopole order with cloud penetration is= 0.07169 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47252 The RRMSE value at dipole order= 0.04155 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45455 The RRMSE value at dipole order with cloud penetration= 0.03997 ****************************************************** 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.