100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.302800 0.000000 0.000000 }, { -3.215886 8.899800 0.000000 }, { 0.000000 0.000000 20.639800 }] La 1.845997 3.550397 13.382640 2.001719 La 4.848860 0.899503 3.062740 2.001556 La 3.240917 5.349403 7.257160 2.001526 La 0.238054 8.000297 17.577060 2.001632 Cu -2.745757 8.445465 14.514114 0.851046 Cu 6.224728 4.904235 4.194214 0.850905 Cu 7.832671 0.454335 6.125686 0.850897 Cu -1.137814 3.995565 16.445586 0.850988 P -0.496779 6.180110 14.444145 1.319831 P 3.975750 7.169590 4.124245 1.319801 P 5.583693 2.719690 6.195655 1.319799 P 1.111164 1.730210 16.515555 1.319813 H 4.093189 6.578732 12.239401 0.147208 H 5.224991 5.466257 12.456119 0.152725 H -2.016078 8.019610 10.943222 0.148605 H 4.810215 8.404081 11.438577 0.147687 H -1.000788 6.055424 12.185738 0.156361 H -0.408678 7.498082 12.536615 0.171283 H -0.614218 6.770968 1.919501 0.147108 H -1.746020 7.883443 2.136219 0.152629 H 5.495049 5.330090 0.623322 0.148433 H -1.331244 4.945619 1.118677 0.147586 H 4.479759 7.294276 1.865838 0.156243 H 3.887649 5.851619 2.216715 0.171180 H 0.993725 2.321068 8.400399 0.147070 H -0.138077 3.433543 8.183681 0.152597 H 7.102992 0.880190 9.696578 0.148410 H 0.276699 0.495719 9.201223 0.147563 H 6.087702 2.844376 8.454062 0.156216 H 5.495592 1.401719 8.103185 0.171161 H 5.701132 2.128832 18.720299 0.147187 H 6.832934 1.016357 18.503581 0.152692 H -0.408135 3.569710 20.016478 0.148561 H 6.418158 3.954181 19.521123 0.147652 H 0.607155 1.605524 18.773962 0.156346 H 1.199265 3.048182 18.423085 0.171253 C 4.304063 6.029615 14.231555 0.658895 C 4.839295 6.299278 12.826810 -0.290790 C -2.546077 8.332883 11.718659 -0.279252 C 1.178266 0.794752 12.178101 0.620853 C -1.039514 6.796777 12.833208 -0.413527 C 3.240536 4.110818 10.370055 0.507095 C -0.825092 7.320086 3.911655 0.658906 C -1.360324 7.050422 2.506910 -0.290777 C 6.025048 5.016817 1.398759 -0.279229 C 5.516591 3.655148 1.858201 0.620856 C 4.518485 6.552923 2.513308 -0.413474 C 3.454321 0.339082 0.050155 0.507101 C 0.782851 2.870186 6.408245 0.658903 C 0.247619 2.600522 7.812990 -0.290780 C 7.632991 0.566917 8.921141 -0.279237 C 3.908648 8.105048 8.461699 0.620860 C 6.126428 2.103023 7.806592 -0.413478 C 1.846378 4.788982 10.269745 0.507094 C 5.912006 1.579715 16.728145 0.658911 C 6.447238 1.849378 18.132890 -0.290772 C -0.938134 3.882983 19.241041 -0.279229 C -0.429677 5.244652 18.781599 0.620845 C 0.568429 2.346877 18.126492 -0.413477 C 1.632593 8.560718 20.589645 0.507101 N -2.422212 7.362805 12.840639 -0.007070 N 5.901183 5.986895 2.520739 -0.007150 N 7.509126 1.536995 7.799161 -0.007134 N -0.814269 2.912905 18.119061 -0.007098 O 4.492185 6.926714 15.127116 -0.517791 O 3.669205 4.974098 14.433206 -0.584158 O 1.304860 0.968298 13.452196 -0.618585 O 1.418934 1.698082 11.374594 -0.560578 O 0.915340 5.662943 14.251988 -0.815853 O -1.455482 5.027497 14.841255 -0.752055 O -0.607735 7.389504 15.360139 -0.855688 O 3.583536 3.669388 11.504212 -0.601981 O 3.927295 4.064539 9.328777 -0.584967 O -1.013214 6.422986 4.807216 -0.517919 O -0.190234 8.375602 4.113306 -0.584276 O 5.389997 3.481602 3.132296 -0.618571 O 5.275923 2.751818 1.054694 -0.560875 O 2.563631 7.686757 3.932088 -0.815881 O 4.934453 8.322203 4.521355 -0.752076 O 4.086706 5.960196 5.040239 -0.855654 O 3.111321 0.780512 1.184312 -0.601812 O 2.767562 0.385361 19.648677 -0.585182 O 0.594729 1.973086 5.512684 -0.517934 O 1.417709 3.925702 6.206594 -0.584292 O 3.782054 7.931502 7.187604 -0.618566 O 3.667980 7.201718 9.265206 -0.560923 O 4.171574 3.236857 6.387812 -0.815874 O 6.542396 3.872303 5.798545 -0.752080 O 5.694649 1.510296 5.279661 -0.855664 O 1.503378 5.230412 9.135588 -0.601755 O 1.159619 4.835261 11.311023 -0.585175 O 6.100128 2.476814 15.832584 -0.517924 O 5.277148 0.524198 16.526494 -0.584267 O -0.303083 5.418198 17.507504 -0.618636 O -0.189009 6.147982 19.585106 -0.560643 O 2.523283 1.213043 16.707712 -0.815847 O 0.152461 0.577597 16.118445 -0.752034 O 1.000208 2.939604 15.599561 -0.855686 O 1.975593 8.119288 19.455488 -0.601987 O 2.319352 8.514439 0.991123 -0.585023 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 1.845997 3.550397 13.382640 2.001719 188.811494 0.52320309E+04 0.20711559E+06 23.281092 20.990770 1.656677 2.132230 0.998757 99.179302 266.105396 0.489943 0.315804 -1.261447 -0.012279 0.024993 0.104350 0.108001 -0.106449 0.103837 0.002926 0.259434 -0.375790 -0.170444 -0.084862 0.255306 25.211050 19.014135 3.214139 -4.493318 28.828131 -0.651313 27.790883 0.004382 2 La 4.848860 0.899503 3.062740 2.001556 188.835058 0.52328782E+04 0.20715836E+06 23.283558 20.992953 1.656040 2.132044 0.998757 99.182096 266.122364 0.489899 0.315819 -1.261427 0.012272 -0.024955 0.104387 0.108027 -0.106498 -0.103838 -0.002909 0.259484 -0.375652 -0.170422 -0.084914 0.255336 25.213803 19.016260 3.214827 4.493484 28.832147 0.650850 27.793001 -0.004379 3 La 3.240917 5.349403 7.257160 2.001526 188.838599 0.52330147E+04 0.20716523E+06 23.283916 20.993290 1.655930 2.132012 0.998757 99.182672 266.125320 0.489893 0.315821 -1.261425 0.012263 -0.024947 -0.104425 0.108062 -0.106502 0.103853 0.002904 0.259493 -0.375649 -0.170427 -0.084921 0.255349 25.214175 19.016538 3.214848 -4.493510 28.832631 -0.650745 27.793355 0.004414 4 La 0.238054 8.000297 17.577060 2.001632 188.828478 0.52325977E+04 0.20714424E+06 23.282867 20.992239 1.656189 2.132089 0.998757 99.181057 266.116612 0.489913 0.315814 -1.261433 -0.012254 0.024988 -0.104302 0.107951 -0.106451 -0.103810 -0.002918 0.259404 -0.375792 -0.170422 -0.084862 0.255284 25.213106 19.015643 3.214803 4.493511 28.830821 0.651252 27.792855 -0.004349 5 Cu -2.745757 8.445465 14.514114 0.851046 50.496243 0.92330824E+03 0.24532311E+05 11.878547 10.548380 1.037787 2.267635 0.994856 40.503329 99.800677 0.510103 0.451914 -1.113728 0.034651 0.056096 0.127950 0.143940 0.057393 -0.068385 -0.033818 -0.049489 0.014843 -0.088216 -0.018407 0.106623 13.060146 8.546261 0.973195 -1.497701 16.835178 3.198302 13.798998 0.751582 6 Cu 6.224728 4.904235 4.194214 0.850905 50.506204 0.92352052E+03 0.24539610E+05 11.880632 10.550015 1.037262 2.267432 0.994855 40.505822 99.813509 0.510028 0.451950 -1.113695 -0.034668 -0.056076 0.127959 0.143944 0.057459 0.068487 0.033760 -0.049648 0.014992 -0.088399 -0.018298 0.106697 13.062660 8.547657 0.973482 1.498010 16.838849 -3.199190 13.801474 -0.751904 7 Cu 7.832671 0.454335 6.125686 0.850897 50.506035 0.92351747E+03 0.24539511E+05 11.880618 10.550008 1.037213 2.267420 0.994855 40.505718 99.813237 0.510027 0.451951 -1.113694 -0.034666 -0.056075 -0.127954 0.143938 0.057454 -0.068477 -0.033763 -0.049636 0.014982 -0.088384 -0.018305 0.106689 13.062638 8.547653 0.973475 -1.498018 16.838801 3.199155 13.801461 0.751965 8 Cu -1.137814 3.995565 16.445586 0.850988 50.501018 0.92340654E+03 0.24535722E+05 11.879611 10.549194 1.037403 2.267498 0.994855 40.504347 99.806752 0.510062 0.451936 -1.113708 0.034644 0.056090 -0.127946 0.143932 0.057433 0.068431 0.033770 -0.049575 0.014978 -0.088316 -0.018333 0.106649 13.061433 8.547003 0.973513 1.497822 16.837113 -3.198601 13.800183 -0.751537 9 P -0.496779 6.180110 14.444145 1.319831 68.199257 0.12245890E+04 0.36869863E+05 13.519533 11.113148 0.266376 1.867144 0.999835 49.622838 155.471542 0.537910 0.378194 -1.102772 0.036137 0.011090 0.072357 0.081635 0.050163 0.009254 -0.006129 0.071659 -0.038592 -0.057333 -0.011109 0.068442 15.184388 15.381306 -3.272122 -0.135896 16.301181 -0.655802 13.870678 -0.004078 10 P 3.975750 7.169590 4.124245 1.319801 68.198415 0.12245759E+04 0.36869360E+05 13.519458 11.113121 0.266409 1.867155 0.999835 49.622422 155.469861 0.537909 0.378197 -1.102771 -0.036120 -0.011116 0.072364 0.081638 0.050155 -0.009255 0.006131 0.071704 -0.038792 -0.057311 -0.011171 0.068481 15.184340 15.381349 -3.272221 0.135845 16.301093 0.655999 13.870578 0.004089 11 P 5.583693 2.719690 6.195655 1.319799 68.198385 0.12245751E+04 0.36869331E+05 13.519453 11.113117 0.266413 1.867156 0.999835 49.622457 155.469992 0.537909 0.378197 -1.102771 -0.036125 -0.011117 -0.072363 0.081640 0.050154 0.009259 -0.006135 0.071720 -0.038770 -0.057320 -0.011162 0.068482 15.184335 15.381305 -3.272199 -0.135840 16.301097 -0.656021 13.870603 -0.004083 12 P 1.111164 1.730210 16.515555 1.319813 68.199080 0.12245933E+04 0.36869963E+05 13.519436 11.113119 0.266396 1.867152 0.999835 49.622453 155.469430 0.537915 0.378191 -1.102777 0.036101 0.011100 -0.072349 0.081614 0.050201 -0.009213 0.006108 0.071649 -0.038841 -0.057308 -0.011198 0.068507 15.184247 15.381399 -3.272228 0.135943 16.300913 0.655714 13.870430 0.004086 13 H 4.093189 6.578732 12.239401 0.147208 1.046662 0.81947108E+01 0.81416082E+02 1.755755 1.714923 -1.011124 2.416043 0.996404 3.497269 10.042114 0.458081 1.345820 -0.695919 -0.024457 0.007253 -0.020581 0.032777 -0.002989 0.004619 -0.001433 0.012897 -0.022737 -0.008789 -0.003291 0.012079 1.770683 1.969339 -0.040307 0.389581 1.551980 -0.151230 1.790729 -0.000056 14 H 5.224991 5.466257 12.456119 0.152725 1.019107 0.81790949E+01 0.81574481E+02 1.750820 1.733712 -1.153380 2.352294 0.995609 3.574414 10.429821 0.445633 1.378098 -0.688820 0.016585 -0.029891 -0.009351 0.035440 -0.004789 -0.004931 0.000186 -0.006756 -0.013631 -0.008585 -0.000055 0.008640 1.753283 1.676791 -0.142170 -0.031843 2.017626 0.249145 1.565431 0.000901 15 H -2.016078 8.019610 10.943222 0.148605 1.038939 0.82378776E+01 0.81147358E+02 1.693101 1.677421 -0.790777 2.522943 0.999173 3.276762 9.071431 0.485453 1.280856 -0.711571 0.019406 -0.016605 -0.021936 0.033668 -0.003578 -0.009066 0.000732 -0.007274 0.003201 -0.011403 0.002224 0.009179 1.690682 1.595767 -0.162813 -0.170280 1.512206 0.063256 1.964071 0.001545 16 H 4.810215 8.404081 11.438577 0.147687 1.165526 0.93201264E+01 0.94996652E+02 1.832338 1.782839 -1.257689 2.292181 0.994805 3.592332 10.225358 0.469879 1.278892 -0.709510 -0.031172 -0.000801 -0.006531 0.031859 -0.006117 -0.002973 -0.005443 0.014546 -0.025143 -0.013188 -0.000549 0.013737 1.853401 2.161323 -0.060396 0.401879 1.584886 -0.161610 1.813994 0.000042 17 H -1.000788 6.055424 12.185738 0.156361 1.036664 0.82106676E+01 0.81636689E+02 1.736321 1.708287 -1.220071 2.313166 0.995750 3.563819 10.246276 0.462194 1.332829 -0.697417 -0.001271 -0.021825 -0.018803 0.028836 0.002752 0.006263 0.004092 0.000868 -0.017344 -0.009503 0.000162 0.009341 1.747919 1.636340 -0.154280 -0.091265 1.902947 0.359830 1.704470 0.002515 18 H -0.408678 7.498082 12.536615 0.171283 1.025089 0.81429477E+01 0.80334927E+02 1.710641 1.695527 -0.898874 2.488823 0.998069 3.245260 9.122016 0.468947 1.323912 -0.702597 0.023274 0.021370 -0.008569 0.032738 0.005531 -0.002581 -0.001384 0.007333 -0.036673 -0.012563 -0.000524 0.013087 1.707389 1.836205 0.223877 -0.077727 1.808447 -0.147473 1.477515 -0.000812 19 H -0.614218 6.770968 1.919501 0.147108 1.046895 0.81969905E+01 0.81443797E+02 1.755954 1.715111 -1.010981 2.416044 0.996404 3.497749 10.043564 0.458080 1.345741 -0.695934 0.024452 -0.007263 -0.020559 0.032761 -0.002988 -0.004619 0.001437 0.012896 -0.022744 -0.008792 -0.003288 0.012080 1.770886 1.969589 -0.040316 -0.389649 1.552145 0.151259 1.790925 0.000056 20 H -1.746020 7.883443 2.136219 0.152629 1.019443 0.81825589E+01 0.81617325E+02 1.751158 1.734038 -1.153561 2.352140 0.995605 3.575147 10.432347 0.445609 1.378032 -0.688831 -0.016592 0.029884 -0.009328 0.035431 -0.004786 0.004926 -0.000184 -0.006758 -0.013657 -0.008584 -0.000056 0.008640 1.753624 1.677114 -0.142206 0.031851 2.018050 -0.249218 1.565709 -0.000896 21 H 5.495049 5.330090 0.623322 0.148433 1.039562 0.82442870E+01 0.81226235E+02 1.693756 1.678051 -0.791135 2.522663 0.999169 3.277978 9.075658 0.485372 1.280821 -0.711576 -0.019410 0.016609 -0.021894 0.033644 -0.003577 0.009053 -0.000729 -0.007277 0.003161 -0.011393 0.002230 0.009163 1.691340 1.596352 -0.162908 0.170382 1.512758 -0.063295 1.964910 -0.001541 22 H -1.331244 4.945619 1.118677 0.147586 1.165725 0.93221559E+01 0.95022275E+02 1.832535 1.783023 -1.257412 2.292262 0.994806 3.592718 10.226640 0.469859 1.278878 -0.709514 0.031174 0.000806 -0.006506 0.031856 -0.006117 0.002963 0.005445 0.014550 -0.025152 -0.013188 -0.000551 0.013739 1.853602 2.161602 -0.060409 -0.401928 1.585042 0.161630 1.814162 -0.000041 23 H 4.479759 7.294276 1.865838 0.156243 1.037096 0.82150401E+01 0.81690598E+02 1.736745 1.708690 -1.220328 2.312961 0.995748 3.564735 10.249385 0.462164 1.332748 -0.697431 0.001282 0.021818 -0.018784 0.028818 0.002748 -0.006261 -0.004090 0.000871 -0.017376 -0.009510 0.000171 0.009339 1.748352 1.636728 -0.154349 0.091300 1.903449 -0.359974 1.704879 -0.002509 24 H 3.887649 5.851619 2.216715 0.171180 1.025362 0.81457611E+01 0.80369699E+02 1.710954 1.695828 -0.899115 2.488670 0.998065 3.245785 9.123918 0.468902 1.323924 -0.702594 -0.023265 -0.021377 -0.008556 0.032733 0.005529 0.002574 0.001382 0.007330 -0.036688 -0.012567 -0.000519 0.013085 1.707705 1.836558 0.223950 0.077743 1.808803 0.147518 1.477753 0.000812 25 H 0.993725 2.321068 8.400399 0.147070 1.046951 0.81975343E+01 0.81450441E+02 1.756010 1.715163 -1.010976 2.416033 0.996404 3.497853 10.043894 0.458075 1.345733 -0.695936 0.024451 -0.007262 0.020555 0.032758 -0.002988 0.004620 -0.001438 0.012894 -0.022745 -0.008793 -0.003287 0.012079 1.770944 1.969659 -0.040319 0.389671 1.552190 -0.151267 1.790983 -0.000055 26 H -0.138077 3.433543 8.183681 0.152597 1.019471 0.81828488E+01 0.81620932E+02 1.751196 1.734073 -1.153593 2.352121 0.995605 3.575206 10.432561 0.445602 1.378040 -0.688830 -0.016592 0.029886 0.009326 0.035433 -0.004786 -0.004926 0.000185 -0.006759 -0.013662 -0.008584 -0.000057 0.008641 1.753662 1.677150 -0.142213 -0.031852 2.018097 0.249226 1.565738 0.000898 27 H 7.102992 0.880190 9.696578 0.148410 1.039640 0.82450761E+01 0.81235831E+02 1.693826 1.678119 -0.791159 2.522634 0.999169 3.278127 9.076128 0.485368 1.280803 -0.711579 -0.019412 0.016610 0.021887 0.033641 -0.003577 -0.009053 0.000729 -0.007278 0.003156 -0.011393 0.002231 0.009162 1.691411 1.596414 -0.162918 -0.170392 1.512818 0.063299 1.965000 0.001546 28 H 0.276699 0.495719 9.201223 0.147563 1.165744 0.93223182E+01 0.95024072E+02 1.832534 1.783023 -1.257334 2.292287 0.994806 3.592745 10.226629 0.469867 1.278855 -0.709519 0.031174 0.000807 0.006500 0.031855 -0.006118 -0.002963 -0.005444 0.014551 -0.025153 -0.013188 -0.000552 0.013740 1.853601 2.161603 -0.060409 0.401924 1.585042 -0.161629 1.814157 0.000044 29 H 6.087702 2.844376 8.454062 0.156216 1.037144 0.82155292E+01 0.81696662E+02 1.736799 1.708741 -1.220368 2.312934 0.995748 3.564837 10.249747 0.462156 1.332749 -0.697431 0.001282 0.021819 0.018782 0.028818 0.002747 0.006261 0.004092 0.000871 -0.017382 -0.009512 0.000173 0.009339 1.748407 1.636778 -0.154357 -0.091304 1.903512 0.359991 1.704932 0.002512 30 H 5.495592 1.401719 8.103185 0.171161 1.025416 0.81463113E+01 0.80376473E+02 1.711012 1.695884 -0.899131 2.488652 0.998064 3.245890 9.124285 0.468895 1.323922 -0.702595 -0.023264 -0.021376 0.008553 0.032731 0.005528 -0.002574 -0.001382 0.007331 -0.036694 -0.012568 -0.000517 0.013085 1.707763 1.836623 0.223962 -0.077747 1.808867 -0.147527 1.477798 -0.000809 31 H 5.701132 2.128832 18.720299 0.147187 1.046669 0.81947730E+01 0.81416754E+02 1.755757 1.714926 -1.011076 2.416060 0.996405 3.497279 10.042105 0.458083 1.345814 -0.695920 -0.024456 0.007257 0.020576 0.032774 -0.002989 -0.004617 0.001434 0.012898 -0.022738 -0.008789 -0.003290 0.012079 1.770685 1.969342 -0.040311 -0.389583 1.551982 0.151233 1.790730 0.000059 32 H 6.832934 1.016357 18.503581 0.152692 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21.715028 0.25620874E+03 0.53646146E+04 7.327350 5.818958 -0.250399 1.979972 0.999534 22.333926 63.919193 0.590247 0.495596 -1.002352 0.013932 0.031149 0.061036 0.069927 -0.074467 -0.018659 0.022838 0.100942 -0.035968 -0.085838 -0.016613 0.102451 8.149199 7.318505 3.565260 0.906312 9.419480 -0.390723 7.709612 -0.001843 44 C -1.360324 7.050422 2.506910 -0.290777 28.864420 0.47951575E+03 0.11611765E+05 8.230638 7.285905 -0.268985 1.897236 0.996804 31.046818 92.097564 0.609278 0.415141 -1.059631 -0.067027 -0.046915 -0.017321 0.083628 0.022646 -0.009768 0.017788 0.036863 -0.142885 -0.055784 0.002756 0.053028 8.782656 9.262473 2.289190 0.403455 8.391271 0.653916 8.694224 -0.000768 45 C 6.025048 5.016817 1.398759 -0.279229 29.135670 0.45877035E+03 0.10949064E+05 8.207559 7.056478 -0.216341 1.918351 0.996750 30.325184 88.295655 0.630540 0.407016 -1.068593 -0.013167 0.068652 0.044041 0.082620 -0.016118 -0.004965 0.039966 -0.026764 -0.054009 -0.043085 -0.008652 0.051736 8.951935 6.659379 0.268851 -1.441605 10.688081 1.712745 9.508345 -0.001517 46 C 5.516591 3.655148 1.858201 0.620856 21.876151 0.24783015E+03 0.51012487E+04 7.105699 5.541042 0.107193 2.090535 0.999349 21.855488 60.264684 0.640507 0.464579 -1.027660 -0.025541 -0.019630 0.018513 0.037154 -0.058528 -0.001807 -0.005887 0.159190 -0.145106 -0.075985 -0.046996 0.122981 7.912870 4.141404 1.726844 -0.047576 10.293166 1.412771 9.304040 -0.002213 47 C 4.518485 6.552923 2.513308 -0.413474 31.282834 0.54238982E+03 0.13484097E+05 8.593532 7.655616 -0.387949 1.849070 0.996904 32.574682 96.473798 0.608017 0.405210 -1.070892 0.086521 -0.048197 -0.048678 0.110356 0.010910 0.012279 -0.018072 0.085715 -0.255616 -0.090046 0.002632 0.087414 9.302393 10.813074 -2.489764 -1.287374 8.480626 1.140051 8.613479 0.002727 48 C 3.454321 0.339082 0.050155 0.507101 23.973419 0.28623017E+03 0.61186278E+04 7.562211 5.984824 -0.065031 2.023408 0.999143 23.501784 66.427207 0.610589 0.469265 -1.023255 -0.125910 0.067894 0.006512 0.143197 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8.782375 9.262106 2.289122 0.403456 8.390958 0.653907 8.694062 -0.000768 57 C -0.938134 3.882983 19.241041 -0.279229 29.134650 0.45875211E+03 0.10948458E+05 8.207380 7.056383 -0.216406 1.918367 0.996747 30.323253 88.287720 0.630542 0.407022 -1.068596 0.013165 -0.068644 -0.044004 0.082593 -0.016110 -0.004965 0.039995 -0.026864 -0.053847 -0.043067 -0.008712 0.051779 8.951704 6.659251 0.268848 -1.441768 10.687714 1.712768 9.508146 -0.001515 58 C -0.429677 5.244652 18.781599 0.620845 21.875776 0.24782734E+03 0.51011510E+04 7.105512 5.540943 0.107392 2.090605 0.999349 21.855043 60.262247 0.640527 0.464568 -1.027671 0.025527 0.019616 -0.018520 0.037140 -0.058523 -0.001815 -0.005901 0.159200 -0.144985 -0.076010 -0.046952 0.122963 7.912629 4.141336 1.726783 -0.047582 10.292653 1.412792 9.303896 -0.002204 59 C 0.568429 2.346877 18.126492 -0.413477 31.282291 0.54238009E+03 0.13483690E+05 8.593352 7.655520 -0.387801 1.849142 0.996902 32.572894 96.465473 0.608029 0.405207 -1.070903 -0.086502 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74.491113 0.725154 0.353938 -1.143200 -0.052424 -0.004037 -0.081761 0.097208 0.061990 -0.035146 0.007273 -0.114144 0.154597 -0.117339 0.051367 0.065972 8.461001 6.655831 0.217791 -0.946518 6.366518 1.361664 12.360655 -0.000580 82 O 2.767562 0.385361 19.648677 -0.585182 36.035621 0.53313490E+03 0.12755235E+05 8.544078 7.082555 0.607792 2.235088 0.998740 27.797054 72.258032 0.725572 0.352837 -1.146998 -0.009854 0.056947 0.085350 0.103076 0.049520 0.039624 -0.029891 -0.088583 0.096106 -0.100254 0.039690 0.060564 9.483075 8.799356 -0.942439 4.436864 6.074112 -0.654676 13.575758 -0.000563 83 O 0.594729 1.973086 5.512684 -0.517934 33.047139 0.53376292E+03 0.12842648E+05 8.194296 7.199255 0.182435 2.105079 0.997124 27.718970 73.534810 0.699104 0.364131 -1.131917 0.008379 0.024002 -0.023877 0.034877 0.013856 0.031829 0.058146 -0.039706 -0.157729 -0.085552 0.003228 0.082323 8.746692 7.102994 2.369119 0.441703 11.242041 3.000858 7.895041 0.068454 84 O 1.417709 3.925702 6.206594 -0.584292 37.316094 0.53083248E+03 0.12712274E+05 8.862553 7.135228 0.477416 2.212589 0.994806 27.553416 72.137081 0.711133 0.359658 -1.139199 -0.050039 -0.046903 -0.057070 0.089223 -0.012860 0.022724 -0.017777 0.015392 -0.252045 -0.089720 0.027152 0.062569 10.057180 11.505564 5.787782 -0.336918 12.561360 -0.758973 6.104616 0.013543 85 O 3.782054 7.931502 7.187604 -0.618566 37.883269 0.62256477E+03 0.15510793E+05 8.867960 7.698845 0.279221 2.114793 0.998345 28.865079 77.009769 0.688587 0.357024 -1.141617 -0.016805 0.043090 -0.003039 0.046351 -0.040048 0.005537 0.003438 0.099912 0.176272 -0.093575 0.033980 0.059595 9.508902 5.162455 1.022538 -0.047725 9.468580 -0.079275 13.895671 0.038904 86 O 3.667980 7.201718 9.265206 -0.560923 32.110838 0.45938422E+03 0.10563324E+05 7.837040 6.507145 0.900102 2.348397 0.998362 26.672229 67.431940 0.770629 0.345650 -1.155736 -0.014106 0.019579 0.030105 0.038583 -0.019661 -0.019963 -0.076900 0.076281 -0.120613 -0.111425 0.048359 0.063066 8.624588 5.186939 1.848121 -0.634408 11.062911 -4.032378 9.623915 0.008171 87 O 4.171574 3.236857 6.387812 -0.815874 47.210032 0.79835608E+03 0.21104715E+05 10.339478 8.737700 0.105639 2.042794 0.996916 31.283019 85.153246 0.646092 0.358615 -1.143687 -0.074603 -0.046977 -0.039563 0.096632 -0.003748 0.007967 -0.006476 0.002053 -0.008048 -0.009735 -0.002538 0.012273 11.555005 16.864726 -4.537060 -2.484935 9.803904 1.183373 7.996385 0.000580 88 O 6.542396 3.872303 5.798545 -0.752080 45.711621 0.82085881E+03 0.21953938E+05 10.322364 8.987555 -0.165680 1.954726 0.995692 31.370300 87.219920 0.620606 0.369017 -1.130212 0.072513 0.046603 -0.010238 0.086803 0.034927 0.034824 -0.034677 -0.019067 -0.023754 -0.070442 0.028047 0.042394 11.379580 9.426058 1.008853 0.245644 13.805189 -5.419568 10.907492 -0.042533 89 O 5.694649 1.510296 5.279661 -0.855664 49.283562 0.92123675E+03 0.25296302E+05 10.682848 9.451113 -0.200458 1.928320 0.996633 32.796475 91.644119 0.613471 0.363602 -1.137231 0.009643 -0.045689 0.020086 0.050832 -0.001780 -0.025357 -0.001173 -0.018954 -0.056556 -0.036566 0.017233 0.019333 11.561212 8.233943 -1.237614 1.233697 14.300135 4.348966 12.149557 0.000094 90 O 1.503378 5.230412 9.135588 -0.601755 32.776897 0.52237786E+03 0.12465949E+05 8.005861 7.021681 0.391312 2.150338 0.998435 28.454497 74.487523 0.725165 0.353939 -1.143199 -0.052430 -0.004041 0.081740 0.097194 0.061994 0.035152 -0.007279 -0.114141 0.154606 -0.117346 0.051373 0.065973 8.460676 6.655570 0.217788 0.946488 6.366296 -1.361610 12.360163 0.000579 91 O 1.159619 4.835261 11.311023 -0.585175 36.036224 0.53314614E+03 0.12755576E+05 8.544180 7.082636 0.607784 2.235079 0.998741 27.797331 72.259038 0.725567 0.352838 -1.146997 -0.009864 0.056946 -0.085363 0.103087 0.049516 -0.039625 0.029888 -0.088567 0.096102 -0.100246 0.039690 0.060556 9.483196 8.799473 -0.942452 -4.436940 6.074177 0.654693 13.575937 0.000562 92 O 6.100128 2.476814 15.832584 -0.517924 33.048047 0.53377886E+03 0.12843104E+05 8.194339 7.199269 0.182541 2.105093 0.997125 27.719778 73.536725 0.699118 0.364122 -1.131927 -0.008388 -0.023999 -0.023850 0.034858 0.013854 -0.031843 -0.058152 -0.039700 -0.157704 -0.085557 0.003229 0.082328 8.746735 7.103034 2.369169 -0.441738 11.242073 -3.000887 7.895098 -0.068434 93 O 5.277148 0.524198 16.526494 -0.584267 37.318326 0.53086993E+03 0.12713419E+05 8.862953 7.135525 0.477188 2.212502 0.994807 27.554190 72.140257 0.711110 0.359662 -1.139193 0.050011 0.046903 -0.056975 0.089146 -0.012857 -0.022743 0.017759 0.015380 -0.252103 -0.089740 0.027165 0.062575 10.057618 11.506067 5.788060 0.336873 12.561898 0.758923 6.104888 -0.013559 94 O -0.303083 5.418198 17.507504 -0.618636 37.885492 0.62261525E+03 0.15512342E+05 8.868207 7.699081 0.279345 2.114802 0.998346 28.866558 77.014057 0.688588 0.357017 -1.141624 0.016803 -0.043079 -0.002992 0.046337 -0.040031 -0.005531 -0.003439 0.099892 0.176267 -0.093556 0.033965 0.059591 9.509155 5.162614 1.022601 0.047697 9.468861 0.079280 13.895990 -0.038915 95 O -0.189009 6.147982 19.585106 -0.560643 32.101002 0.45921158E+03 0.10558344E+05 7.835518 6.505980 0.899926 2.348452 0.998358 26.667442 67.416251 0.770689 0.345656 -1.155733 0.014088 -0.019570 0.030250 0.038684 -0.019663 0.019969 0.076899 0.076291 -0.120447 -0.111409 0.048364 0.063045 8.622842 5.186082 1.847674 0.634251 11.060414 4.031452 9.622029 -0.008188 96 O 2.523283 1.213043 16.707712 -0.815847 47.209393 0.79833961E+03 0.21104174E+05 10.339408 8.737625 0.105534 2.042770 0.996916 31.282722 85.152265 0.646093 0.358617 -1.143686 0.074630 0.046966 -0.039467 0.096608 -0.003741 -0.007934 0.006478 0.002063 -0.008086 -0.009722 -0.002525 0.012246 11.554914 16.864531 -4.537029 2.484980 9.803805 -1.183417 7.996408 -0.000590 97 O 0.152461 0.577597 16.118445 -0.752034 45.708944 0.82081308E+03 0.21952383E+05 10.321916 8.987297 -0.165709 1.954731 0.995692 31.369608 87.216989 0.620617 0.369016 -1.130214 -0.072487 -0.046575 -0.010171 0.086759 0.034912 -0.034825 0.034660 -0.019096 -0.023626 -0.070422 0.028053 0.042369 11.378937 9.425774 1.008825 -0.245652 13.804196 5.418953 10.906843 0.042580 98 O 1.000208 2.939604 15.599561 -0.855686 49.286034 0.92129185E+03 0.25298198E+05 10.683188 9.451378 -0.200469 1.928297 0.996633 32.797550 91.647868 0.613465 0.363600 -1.137232 -0.009628 0.045708 0.020109 0.050856 -0.001768 0.025364 0.001177 -0.018971 -0.056542 -0.036572 0.017243 0.019329 11.561587 8.234173 -1.237689 -1.233724 14.300532 -4.349160 12.150057 -0.000093 99 O 1.975593 8.119288 19.455488 -0.601987 32.784748 0.52253832E+03 0.12470741E+05 8.007042 7.022687 0.391522 2.150325 0.998436 28.458770 74.501695 0.725124 0.353932 -1.143204 0.052425 0.004038 0.081871 0.097301 0.061982 -0.035118 0.007235 -0.114122 0.154563 -0.117306 0.051327 0.065979 8.461940 6.656557 0.217766 -0.946560 6.367114 1.361817 12.362149 -0.000581 100 O 2.319352 8.514439 0.991123 -0.585023 36.031264 0.53305055E+03 0.12752728E+05 8.543544 7.082108 0.607482 2.235044 0.998739 27.794446 72.250144 0.725577 0.352848 -1.146988 0.009866 -0.056956 -0.085248 0.102998 0.049542 0.039656 -0.029884 -0.088604 0.096112 -0.100293 0.039729 0.060564 9.482490 8.798845 -0.942410 4.436618 6.073786 -0.654659 13.574840 -0.000564 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000465 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= 18210 The rms potential error without charges in kcal/mol is= 6.83768 The rms potential error with partial charges in kcal/mol is= 1.20581 The RRMSE value at monopole order= 0.17635 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.21248 The RRMSE value at monopole order with cloud penetration is= 0.17732 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71183 The RRMSE value at dipole order= 0.10410 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69659 The RRMSE value at dipole order with cloud penetration= 0.10187 ****************************************************** 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.