60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.404000 0.000000 0.000000 }, { -3.444983 9.342052 0.000000 }, { -1.538519 -1.287629 11.282006 }] La 4.750396 4.491984 5.437137 1.905681 La -0.329898 3.562439 5.844869 1.905681 H 4.507208 0.816934 3.761421 0.143850 H -0.004380 6.342192 3.144295 0.139087 H 1.014770 -0.561346 5.254030 0.132184 H 3.413497 6.560743 1.335790 0.145215 H 1.765475 4.437754 10.425702 0.115211 H -1.805996 6.196340 9.947345 0.117577 H -0.108250 8.404692 0.813433 0.134757 H -0.086710 7.237489 7.520585 0.143850 H 4.424878 1.712231 8.137711 0.139086 H 3.405728 8.615769 6.027976 0.132184 H 1.007001 1.493680 9.946216 0.145215 H 2.655023 3.616669 0.856304 0.115211 H 6.226494 1.858083 1.334661 0.117577 H 4.528748 -0.350269 10.468573 0.134756 C 2.468656 1.668347 5.289004 0.636773 C 2.721255 0.336050 4.618853 -0.013522 C 3.887380 0.131816 3.870856 -0.209940 C 0.654163 8.239414 3.301115 0.285393 C -0.198032 7.180976 3.497422 -0.234622 C -1.380253 7.392974 4.251060 0.008605 C -2.363839 6.297395 4.469931 0.627201 C -1.641578 8.634480 4.783571 -0.145088 C 1.655382 7.536434 1.266969 0.279730 C 2.678998 6.747347 0.797638 -0.207165 C 1.059631 4.936841 10.767547 -0.087038 C -0.055767 5.161695 9.992473 -0.048968 C -0.181194 4.524166 8.645401 0.579011 C -1.070351 6.003712 10.480984 -0.083457 C 0.558722 7.843627 0.490767 -0.232996 C 1.951842 6.386076 5.993002 0.636773 C 1.699243 7.718373 6.663153 -0.013521 C 0.533118 7.922607 7.411150 -0.209941 C 3.766335 -0.184991 7.980891 0.285393 C 4.618530 0.873447 7.784584 -0.234622 C 5.800751 0.661449 7.030946 0.008605 C 6.784337 1.757028 6.812075 0.627202 C 6.062076 -0.580057 6.498435 -0.145088 C 2.765116 0.517989 10.015037 0.279730 C 1.741500 1.307076 10.484368 -0.207165 C 3.360867 3.117582 0.514459 -0.087038 C 4.476265 2.892728 1.289533 -0.048968 C 4.601692 3.530257 2.636605 0.579011 C 5.490849 2.050711 0.801022 -0.083458 C 3.861776 0.210796 10.791239 -0.232996 O 3.359761 2.535544 5.254030 -0.640909 O 1.336226 1.818284 5.849720 -0.627134 O 5.829731 6.556545 4.335675 -0.554773 O -1.959791 5.129890 4.786955 -0.701006 O 1.820062 8.075318 2.545221 -0.231498 O -1.187851 4.795155 7.924481 -0.632090 O 0.715116 3.723682 8.259557 -0.600068 O 1.060737 5.518879 6.027976 -0.640910 O 3.084272 6.236139 5.432286 -0.627134 O -1.409233 1.497878 6.946331 -0.554773 O 6.380289 2.924533 6.495051 -0.701006 O 2.600436 -0.020895 8.736785 -0.231498 O 5.608349 3.259268 3.357525 -0.632090 O 3.705382 4.330741 3.022449 -0.600068 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 4.750396 4.491984 5.437137 1.905681 197.834995 0.53307072E+04 0.21316715E+06 24.281158 21.341887 1.493244 2.058589 0.999752 103.762409 284.834237 0.478034 0.320414 -1.250060 -0.001635 -0.012138 -0.000341 0.012253 0.040356 0.025992 0.030399 -0.026646 0.315608 -0.095158 -0.022530 0.117688 27.377705 30.225049 1.943866 1.108685 31.319332 -0.035973 20.588735 0.000030 2 La -0.329898 3.562439 5.844869 1.905681 197.834816 0.53307007E+04 0.21316683E+06 24.281142 21.341872 1.493246 2.058589 0.999752 103.762372 284.834076 0.478034 0.320414 -1.250060 0.001638 0.012140 0.000341 0.012255 0.040355 0.025993 0.030401 -0.026644 0.315603 -0.095156 -0.022532 0.117687 27.377688 30.225028 1.943866 1.108682 31.319314 -0.035972 20.588722 0.000100 3 H 4.507208 0.816934 3.761421 0.143850 0.993772 0.73901336E+01 0.72465545E+02 1.759335 1.678260 -1.394479 2.238571 0.992986 3.736404 11.110718 0.437048 1.429215 -0.676874 0.024862 0.025957 -0.003043 0.036072 0.004230 -0.004179 -0.000268 0.007809 -0.023934 -0.009081 -0.001506 0.010587 1.796510 1.702111 0.402442 -0.122492 2.115749 -0.076777 1.571671 0.000000 4 H -0.004380 6.342192 3.144295 0.139087 1.098284 0.84479191E+01 0.84138223E+02 1.775059 1.716304 -1.084634 2.382766 0.997020 3.421768 9.673264 0.470319 1.307585 -0.704571 0.008725 -0.033740 -0.013193 0.037264 -0.001601 -0.002371 0.011263 -0.005946 -0.036736 -0.017208 0.002752 0.014456 1.787600 1.556029 -0.121110 -0.163715 2.129593 0.243218 1.677178 0.000004 5 H 1.014770 -0.561346 5.254030 0.132184 1.049505 0.77893103E+01 0.76261479E+02 1.731283 1.653550 -1.143992 2.350817 0.996836 3.487754 9.877387 0.475262 1.316336 -0.701173 -0.034445 0.006154 0.021866 0.041261 0.000582 -0.010680 -0.000127 0.014201 0.001673 -0.007664 -0.007168 0.014832 1.757443 2.093354 -0.069146 -0.343209 1.598454 0.125717 1.580521 0.000004 6 H 3.413497 6.560743 1.335790 0.145215 1.050058 0.75098831E+01 0.72286343E+02 1.689519 1.590749 -0.947363 2.452506 0.998841 3.257054 8.913928 0.503596 1.263575 -0.713975 0.030457 -0.011323 0.022292 0.039405 -0.009313 0.004962 0.007111 0.019020 0.009551 -0.018258 0.005977 0.012281 1.724671 1.924405 -0.258419 0.411169 1.503195 -0.105024 1.746413 0.000002 7 H 1.765475 4.437754 10.425702 0.115211 1.196241 0.89531897E+01 0.89571485E+02 1.796701 1.701354 -1.109170 2.353524 0.996587 3.465594 9.502483 0.504977 1.212391 -0.725254 0.031403 -0.020289 -0.013979 0.039915 -0.007565 0.001306 0.004294 0.027381 -0.004981 -0.016195 -0.000279 0.016474 1.832537 1.925336 -0.475258 -0.211269 1.868909 0.213086 1.703365 0.000004 8 H -1.805996 6.196340 9.947345 0.117577 1.143105 0.85958063E+01 0.84712842E+02 1.716206 1.648428 -0.915258 2.448406 0.998741 3.310238 8.866923 0.524275 1.185453 -0.732886 -0.033017 0.011021 -0.022557 0.041478 -0.013510 0.004990 0.003962 0.017024 -0.008495 -0.017019 -0.000674 0.017693 1.720244 1.861494 -0.120972 0.368241 1.468847 -0.052416 1.830391 0.000002 9 H -0.108250 8.404692 0.813433 0.134757 1.104121 0.83765223E+01 0.82762028E+02 1.742740 1.678352 -0.926732 2.452570 0.998877 3.339054 9.222803 0.491592 1.261054 -0.715177 -0.029419 0.024124 0.005853 0.038493 -0.012192 0.005324 0.007254 0.017903 -0.010598 -0.018607 0.001595 0.017013 1.755748 1.760666 -0.354548 -0.256773 1.751491 0.210088 1.755088 0.000001 10 H -0.086710 7.237489 7.520585 0.143850 0.993771 0.73901245E+01 0.72465431E+02 1.759334 1.678259 -1.394478 2.238571 0.992986 3.736402 11.110709 0.437048 1.429215 -0.676874 -0.024862 -0.025957 0.003043 0.036072 0.004230 -0.004179 -0.000268 0.007809 -0.023934 -0.009081 -0.001506 0.010587 1.796509 1.702110 0.402441 -0.122491 2.115747 -0.076777 1.571670 0.000000 11 H 4.424878 1.712231 8.137711 0.139086 1.098287 0.84479519E+01 0.84138644E+02 1.775064 1.716308 -1.084639 2.382764 0.997020 3.421775 9.673294 0.470318 1.307586 -0.704571 -0.008725 0.033740 0.013193 0.037264 -0.001601 -0.002371 0.011263 -0.005946 -0.036735 -0.017208 0.002752 0.014456 1.787604 1.556032 -0.121110 -0.163716 2.129599 0.243219 1.677182 0.000004 12 H 3.405728 8.615769 6.027976 0.132184 1.049505 0.77893090E+01 0.76261464E+02 1.731283 1.653550 -1.143992 2.350817 0.996836 3.487754 9.877387 0.475262 1.316336 -0.701173 0.034445 -0.006154 -0.021866 0.041261 0.000582 -0.010680 -0.000127 0.014201 0.001673 -0.007664 -0.007168 0.014832 1.757443 2.093354 -0.069146 -0.343209 1.598454 0.125717 1.580521 0.000004 13 H 1.007001 1.493680 9.946216 0.145215 1.050060 0.75099059E+01 0.72286628E+02 1.689522 1.590752 -0.947364 2.452505 0.998841 3.257059 8.913950 0.503595 1.263576 -0.713975 -0.030457 0.011323 -0.022292 0.039405 -0.009313 0.004962 0.007111 0.019020 0.009551 -0.018258 0.005977 0.012281 1.724675 1.924409 -0.258420 0.411170 1.503198 -0.105025 1.746417 0.000002 14 H 2.655023 3.616669 0.856304 0.115211 1.196242 0.89531960E+01 0.89571553E+02 1.796700 1.701353 -1.109171 2.353523 0.996587 3.465595 9.502482 0.504977 1.212390 -0.725254 -0.031403 0.020289 0.013979 0.039915 -0.007565 0.001306 0.004294 0.027381 -0.004981 -0.016195 -0.000279 0.016474 1.832536 1.925336 -0.475257 -0.211269 1.868909 0.213086 1.703365 0.000005 15 H 6.226494 1.858083 1.334661 0.117577 1.143104 0.85957902E+01 0.84712630E+02 1.716204 1.648425 -0.915258 2.448406 0.998741 3.310236 8.866910 0.524276 1.185452 -0.732886 0.033017 -0.011021 0.022557 0.041478 -0.013510 0.004990 0.003962 0.017024 -0.008495 -0.017020 -0.000674 0.017693 1.720241 1.861491 -0.120971 0.368240 1.468845 -0.052416 1.830388 0.000002 16 H 4.528748 -0.350269 10.468573 0.134756 1.104124 0.83765439E+01 0.82762298E+02 1.742742 1.678355 -0.926735 2.452568 0.998877 3.339058 9.222818 0.491592 1.261054 -0.715177 0.029419 -0.024124 -0.005853 0.038493 -0.012192 0.005324 0.007254 0.017903 -0.010598 -0.018608 0.001595 0.017013 1.755751 1.760668 -0.354548 -0.256774 1.751493 0.210088 1.755091 0.000001 17 C 2.468656 1.668347 5.289004 0.636773 23.151020 0.24667563E+03 0.51130999E+04 7.556928 5.632981 -0.181185 1.998476 0.999065 22.437968 63.764024 0.612585 0.482372 -1.009779 -0.004430 0.057540 0.051331 0.077236 -0.000441 0.020549 -0.065692 0.029890 0.249734 -0.083523 -0.028427 0.111950 8.853853 9.265181 -0.027381 -2.140327 11.183293 2.263377 6.113084 -0.000003 18 C 2.721255 0.336050 4.618853 -0.013522 36.525761 0.45758108E+03 0.10845936E+05 9.601639 7.149276 -0.106042 1.968712 0.999049 27.693786 78.741697 0.616907 0.418878 -1.067565 0.019902 -0.049654 -0.021749 0.057746 0.012815 -0.009541 -0.009686 0.028347 -0.015953 -0.019468 -0.007205 0.026673 11.580278 9.813023 0.244159 -3.078353 16.312322 3.773838 8.615490 0.000000 19 C 3.887380 0.131816 3.870856 -0.209940 35.469802 0.49551281E+03 0.12119506E+05 9.578256 7.579775 -0.261497 1.885177 0.997982 31.266152 93.754811 0.575953 0.434799 -1.045586 -0.011646 0.021076 0.026325 0.035677 0.012436 0.021634 -0.030024 0.036487 0.020370 -0.048558 0.013183 0.035375 10.977747 9.259610 -0.598275 -3.679841 13.605694 3.652225 10.067936 -0.000000 20 C 0.654163 8.239414 3.301115 0.285393 30.538737 0.35893864E+03 0.80644648E+04 8.790427 6.537185 -0.052948 2.010144 0.999499 24.947584 70.699267 0.610602 0.446470 -1.043157 0.065409 -0.009098 -0.028606 0.071968 -0.008077 -0.022429 0.006102 0.054427 -0.015763 -0.026425 -0.015824 0.042249 10.562998 9.091082 -0.122582 -4.758449 11.242538 2.898691 11.355374 0.000001 21 C -0.198032 7.180976 3.497422 -0.234622 33.742925 0.49686414E+03 0.12123768E+05 9.144100 7.513238 -0.082541 1.934085 0.998750 31.363123 93.002104 0.589194 0.426038 -1.054134 -0.029227 -0.017805 0.014115 0.037020 -0.037601 0.026036 0.016251 -0.000576 0.016337 -0.055216 0.018042 0.037174 10.091638 11.267453 1.792726 -4.359777 10.238997 -0.072636 8.768463 0.000002 22 C -1.380253 7.392974 4.251060 0.008605 36.579202 0.43047696E+03 0.10030731E+05 9.558719 6.908046 -0.055170 1.995302 0.999159 26.836312 75.208518 0.632312 0.415711 -1.071532 0.039600 0.028626 -0.015078 0.051137 -0.016373 0.012793 -0.002255 0.018468 0.015291 -0.022211 -0.001992 0.024204 11.667206 12.865016 4.491933 -3.214974 14.944626 0.439434 7.191976 0.000003 23 C -2.363839 6.297395 4.469931 0.627201 23.829500 0.24221574E+03 0.49707449E+04 7.642799 5.523246 -0.028522 2.055943 0.999547 21.783876 60.513984 0.631930 0.472300 -1.020646 -0.029434 -0.058857 -0.008353 0.066335 -0.029475 -0.005658 0.061879 -0.034374 0.353500 -0.096974 -0.043087 0.140061 9.238043 11.799790 2.953355 0.109753 11.278958 -1.629837 4.635383 0.000004 24 C -1.641578 8.634480 4.783571 -0.145088 33.890348 0.46079295E+03 0.11061268E+05 9.267213 7.306115 -0.149020 1.919919 0.999309 30.502575 90.447006 0.587366 0.434409 -1.046408 0.017774 0.001395 -0.003608 0.018190 -0.014676 0.000355 -0.011730 0.051481 0.116017 -0.050390 0.009931 0.040459 10.495751 9.558289 2.305878 -1.607063 15.358887 2.075619 6.570076 0.000006 25 C 1.655382 7.536434 1.266969 0.279730 30.450144 0.36115693E+03 0.81018675E+04 8.683945 6.500774 -0.019247 2.015927 0.999743 24.962901 69.982170 0.622231 0.438799 -1.050913 0.015219 0.030948 0.060082 0.069276 0.002608 0.008018 0.026290 -0.003097 0.142373 -0.030992 -0.026139 0.057131 10.332120 8.647399 -3.254734 -1.655226 7.577989 3.516273 14.770972 0.000002 26 C 2.678998 6.747347 0.797638 -0.207165 34.839418 0.45079609E+03 0.10691242E+05 9.215859 7.060159 0.099316 2.000561 0.999392 30.016751 86.580928 0.622842 0.414649 -1.065676 0.015201 -0.028912 -0.026750 0.042220 0.000225 0.028169 -0.001866 0.004954 0.020506 -0.025588 -0.005838 0.031426 10.551058 9.512100 -3.598829 -0.482198 8.537083 3.345882 13.603992 0.000002 27 C 1.059631 4.936841 10.767547 -0.087038 31.768609 0.42969654E+03 0.10108004E+05 8.786567 6.990907 -0.075368 1.946317 0.999563 29.486822 85.770307 0.610472 0.426517 -1.054147 -0.013702 0.007083 0.027952 0.031925 -0.007211 -0.008336 -0.000213 0.000204 -0.032692 -0.014865 0.000734 0.014132 9.766295 8.335541 -2.368720 1.289448 7.388638 2.418398 13.574705 0.000004 28 C -0.055767 5.161695 9.992473 -0.048968 35.980862 0.44962691E+03 0.10585375E+05 9.413506 7.032633 0.053654 2.019858 0.999369 27.567614 77.508338 0.630721 0.412491 -1.074246 -0.000838 0.014074 0.038003 0.040534 -0.014342 0.003969 0.002252 -0.000268 -0.007730 -0.014665 -0.001047 0.015712 11.054834 8.374712 -2.145163 1.233917 8.350097 4.205060 16.439693 0.000008 29 C -0.181194 4.524166 8.645401 0.579011 23.259120 0.26480594E+03 0.55655239E+04 7.517307 5.770347 -0.063767 2.023991 0.999672 22.968773 64.901121 0.618045 0.471528 -1.019471 -0.012903 -0.027245 -0.039569 0.049744 0.047270 -0.029266 -0.069073 -0.025951 -0.178798 -0.094638 -0.015746 0.110384 8.667399 6.926160 -1.322972 1.325896 6.935728 2.799862 12.140308 0.000003 30 C -1.070351 6.003712 10.480984 -0.083457 31.738494 0.43337140E+03 0.10208016E+05 8.784867 7.023606 -0.024935 1.963947 0.999564 29.422204 85.416016 0.609163 0.426866 -1.054774 0.019143 0.012237 0.021808 0.031492 -0.010908 0.014774 -0.004120 0.014935 -0.036266 -0.018880 -0.006442 0.025322 9.706196 7.596028 -2.068941 -0.111830 7.770820 3.487184 13.751740 0.000006 31 C 0.558722 7.843627 0.490767 -0.232996 33.215765 0.48091558E+03 0.11611024E+05 8.948608 7.314546 0.047974 1.972836 0.999453 31.020683 90.777033 0.608089 0.417193 -1.062257 -0.018521 0.003796 -0.048132 0.051712 -0.026797 -0.009406 0.007917 0.006429 -0.052052 -0.020115 -0.018260 0.038375 9.824829 7.406131 -1.889373 0.287408 7.309639 2.681133 14.758719 0.000002 32 C 1.951842 6.386076 5.993002 0.636773 23.151007 0.24667548E+03 0.51130961E+04 7.556926 5.632981 -0.181185 1.998476 0.999065 22.437957 63.763989 0.612585 0.482372 -1.009779 0.004430 -0.057540 -0.051331 0.077236 -0.000441 0.020549 -0.065692 0.029891 0.249735 -0.083523 -0.028427 0.111951 8.853851 9.265179 -0.027381 -2.140326 11.183292 2.263376 6.113083 -0.000003 33 C 1.699243 7.718373 6.663153 -0.013521 36.525716 0.45758044E+03 0.10845917E+05 9.601630 7.149270 -0.106039 1.968713 0.999049 27.693764 78.741607 0.616907 0.418878 -1.067565 -0.019902 0.049654 0.021750 0.057746 0.012815 -0.009540 -0.009687 0.028347 -0.015954 -0.019468 -0.007205 0.026673 11.580267 9.813013 0.244160 -3.078348 16.312307 3.773833 8.615481 -0.000001 34 C 0.533118 7.922607 7.411150 -0.209941 35.469824 0.49551319E+03 0.12119518E+05 9.578261 7.579778 -0.261497 1.885177 0.997982 31.266162 93.754851 0.575953 0.434800 -1.045586 0.011646 -0.021076 -0.026325 0.035677 0.012435 0.021633 -0.030024 0.036487 0.020368 -0.048558 0.013183 0.035374 10.977752 9.259613 -0.598276 -3.679842 13.605704 3.652227 10.067940 0.000001 35 C 3.766335 -0.184991 7.980891 0.285393 30.538741 0.35893867E+03 0.80644660E+04 8.790429 6.537186 -0.052950 2.010144 0.999499 24.947589 70.699295 0.610602 0.446470 -1.043157 -0.065409 0.009098 0.028606 0.071968 -0.008077 -0.022430 0.006101 0.054427 -0.015763 -0.026425 -0.015824 0.042249 10.563001 9.091085 -0.122581 -4.758451 11.242541 2.898690 11.355377 0.000001 36 C 4.618530 0.873447 7.784584 -0.234622 33.742958 0.49686469E+03 0.12123786E+05 9.144108 7.513243 -0.082546 1.934084 0.998750 31.363150 93.002232 0.589194 0.426038 -1.054134 0.029227 0.017806 -0.014116 0.037020 -0.037600 0.026036 0.016251 -0.000577 0.016338 -0.055215 0.018042 0.037174 10.091647 11.267466 1.792728 -4.359783 10.239006 -0.072636 8.768470 0.000003 37 C 5.800751 0.661449 7.030946 0.008605 36.579234 0.43047732E+03 0.10030742E+05 9.558728 6.908051 -0.055173 1.995301 0.999159 26.836325 75.208587 0.632312 0.415712 -1.071532 -0.039600 -0.028626 0.015077 0.051136 -0.016373 0.012793 -0.002255 0.018468 0.015289 -0.022211 -0.001992 0.024203 11.667218 12.865033 4.491940 -3.214979 14.944637 0.439433 7.191982 0.000004 38 C 6.784337 1.757028 6.812075 0.627202 23.829496 0.24221565E+03 0.49707433E+04 7.642801 5.523247 -0.028525 2.055942 0.999547 21.783877 60.514009 0.631930 0.472300 -1.020646 0.029434 0.058857 0.008353 0.066335 -0.029475 -0.005658 0.061879 -0.034375 0.353500 -0.096974 -0.043087 0.140061 9.238047 11.799796 2.953357 0.109752 11.278960 -1.629838 4.635384 0.000004 39 C 6.062076 -0.580057 6.498435 -0.145088 33.890353 0.46079302E+03 0.11061270E+05 9.267214 7.306115 -0.149019 1.919919 0.999309 30.502577 90.447015 0.587366 0.434409 -1.046408 -0.017773 -0.001395 0.003608 0.018190 -0.014676 0.000355 -0.011730 0.051481 0.116016 -0.050390 0.009931 0.040458 10.495752 9.558291 2.305879 -1.607063 15.358889 2.075619 6.570076 0.000006 40 C 2.765116 0.517989 10.015037 0.279730 30.450149 0.36115697E+03 0.81018689E+04 8.683946 6.500775 -0.019246 2.015927 0.999743 24.962905 69.982190 0.622231 0.438799 -1.050913 -0.015219 -0.030948 -0.060082 0.069276 0.002608 0.008018 0.026291 -0.003097 0.142373 -0.030992 -0.026139 0.057131 10.332122 8.647402 -3.254735 -1.655227 7.577990 3.516273 14.770973 0.000001 41 C 1.741500 1.307076 10.484368 -0.207165 34.839444 0.45079644E+03 0.10691254E+05 9.215866 7.060163 0.099315 2.000561 0.999392 30.016765 86.581004 0.622842 0.414649 -1.065676 -0.015201 0.028912 0.026750 0.042220 0.000225 0.028169 -0.001866 0.004953 0.020505 -0.025588 -0.005837 0.031426 10.551067 9.512109 -3.598833 -0.482197 8.537088 3.345884 13.604002 0.000004 42 C 3.360867 3.117582 0.514459 -0.087038 31.768592 0.42969623E+03 0.10107995E+05 8.786563 6.990904 -0.075367 1.946318 0.999563 29.486813 85.770263 0.610473 0.426517 -1.054147 0.013702 -0.007083 -0.027952 0.031925 -0.007211 -0.008336 -0.000213 0.000204 -0.032692 -0.014865 0.000734 0.014132 9.766290 8.335537 -2.368718 1.289448 7.388634 2.418396 13.574699 0.000004 43 C 4.476265 2.892728 1.289533 -0.048968 35.980863 0.44962692E+03 0.10585376E+05 9.413507 7.032633 0.053654 2.019857 0.999369 27.567614 77.508341 0.630721 0.412491 -1.074246 0.000838 -0.014074 -0.038003 0.040534 -0.014342 0.003969 0.002251 -0.000268 -0.007730 -0.014665 -0.001047 0.015712 11.054836 8.374712 -2.145162 1.233918 8.350097 4.205061 16.439697 0.000007 44 C 4.601692 3.530257 2.636605 0.579011 23.259120 0.26480592E+03 0.55655231E+04 7.517307 5.770346 -0.063767 2.023991 0.999672 22.968768 64.901098 0.618046 0.471528 -1.019471 0.012903 0.027245 0.039569 0.049744 0.047271 -0.029266 -0.069073 -0.025951 -0.178797 -0.094638 -0.015746 0.110384 8.667399 6.926160 -1.322972 1.325896 6.935727 2.799861 12.140309 0.000002 45 C 5.490849 2.050711 0.801022 -0.083458 31.738515 0.43337175E+03 0.10208026E+05 8.784871 7.023609 -0.024935 1.963946 0.999564 29.422215 85.416055 0.609163 0.426866 -1.054774 -0.019142 -0.012236 -0.021809 0.031493 -0.010908 0.014774 -0.004120 0.014936 -0.036267 -0.018880 -0.006443 0.025323 9.706201 7.596030 -2.068942 -0.111832 7.770824 3.487187 13.751750 0.000007 46 C 3.861776 0.210796 10.791239 -0.232996 33.215787 0.48091594E+03 0.11611035E+05 8.948612 7.314549 0.047973 1.972835 0.999453 31.020701 90.777108 0.608089 0.417193 -1.062257 0.018521 -0.003796 0.048132 0.051712 -0.026797 -0.009405 0.007917 0.006429 -0.052052 -0.020115 -0.018260 0.038375 9.824834 7.406135 -1.889375 0.287407 7.309642 2.681134 14.758725 0.000002 47 O 3.359761 2.535544 5.254030 -0.640909 44.690876 0.69934950E+03 0.17978753E+05 10.055815 8.293802 0.005447 2.025769 0.995680 29.609955 80.843901 0.645946 0.368845 -1.129784 -0.032684 -0.074426 -0.028996 0.086303 0.035583 0.023980 -0.045132 0.029043 0.138001 -0.081712 0.015004 0.066708 11.297026 11.587778 5.619820 -0.803955 15.027806 -0.550164 7.275495 0.000000 48 O 1.336226 1.818284 5.849720 -0.627134 43.048442 0.61391729E+03 0.15229555E+05 9.750982 7.668422 0.297785 2.135014 0.995513 28.556392 75.820345 0.687377 0.359198 -1.140815 0.063828 -0.068970 0.061008 0.112040 -0.017083 -0.022692 -0.037048 0.081587 0.116832 -0.078174 0.019150 0.059025 11.378686 16.209441 -4.296443 -4.539170 9.649266 2.139698 8.277352 -0.000000 49 O 5.829731 6.556545 4.335675 -0.554773 31.624615 0.44612273E+03 0.10201618E+05 7.830012 6.431688 0.742911 2.300726 0.998329 26.608749 67.475041 0.770308 0.347718 -1.151968 0.012332 0.031032 -0.046536 0.057277 -0.027184 0.014364 0.044842 0.120533 0.108306 -0.100283 0.045316 0.054967 8.940800 15.139875 0.968304 0.744444 6.617032 -0.213605 5.065495 0.000010 50 O -1.959791 5.129890 4.786955 -0.701006 43.872741 0.68162183E+03 0.17362419E+05 9.832103 8.073035 0.241739 2.087936 0.996477 30.077026 81.000903 0.670622 0.358560 -1.140977 -0.022555 0.057380 -0.051718 0.080473 -0.031534 0.005414 0.004724 -0.106833 0.185814 -0.093269 0.030750 0.062518 11.128510 9.709457 -0.593235 1.671414 16.049175 -3.500169 7.626898 0.000001 51 O 1.820062 8.075318 2.545221 -0.231498 27.197720 0.32288579E+03 0.68285852E+04 7.279935 5.516924 0.500304 2.293708 0.998989 22.567586 55.520578 0.819309 0.353489 -1.144154 -0.120623 -0.040895 -0.044519 0.134924 -0.031968 -0.079442 0.076853 0.060142 0.258888 -0.104221 -0.055511 0.159732 8.852948 7.159340 -1.235212 -3.629417 5.615933 3.064466 13.783572 0.000003 52 O -1.187851 4.795155 7.924481 -0.632090 35.497837 0.57878528E+03 0.14167396E+05 8.529712 7.430740 0.388902 2.148418 0.997407 28.948389 76.690657 0.699448 0.357749 -1.140409 0.007804 0.012643 0.061155 0.062934 0.033595 0.036858 -0.054007 0.006685 -0.031341 -0.085171 0.035082 0.050089 9.300318 9.797937 0.305633 3.982713 6.839001 0.396548 11.264017 0.000012 53 O 0.715116 3.723682 8.259557 -0.600068 34.175629 0.55741927E+03 0.13496045E+05 8.274810 7.276925 0.583496 2.223432 0.997855 28.220569 73.984443 0.710128 0.356242 -1.143360 -0.001914 0.005092 0.055683 0.055948 -0.013802 -0.055021 -0.012372 -0.062896 -0.145508 -0.088870 0.030264 0.058606 8.911726 8.137629 -3.243396 -1.247065 9.588516 2.021611 9.009033 0.000007 54 O 1.060737 5.518879 6.027976 -0.640910 44.690884 0.69934970E+03 0.17978759E+05 10.055816 8.293803 0.005447 2.025768 0.995680 29.609960 80.843914 0.645946 0.368845 -1.129784 0.032685 0.074426 0.028995 0.086304 0.035583 0.023980 -0.045132 0.029043 0.138000 -0.081712 0.015004 0.066708 11.297027 11.587777 5.619820 -0.803955 15.027810 -0.550164 7.275495 -0.000000 55 O 3.084272 6.236139 5.432286 -0.627134 43.048366 0.61391611E+03 0.15229517E+05 9.750969 7.668413 0.297790 2.135016 0.995513 28.556372 75.820258 0.687378 0.359197 -1.140815 -0.063828 0.068971 -0.061008 0.112040 -0.017083 -0.022692 -0.037048 0.081586 0.116834 -0.078174 0.019149 0.059025 11.378669 16.209413 -4.296434 -4.539161 9.649251 2.139694 8.277341 0.000002 56 O -1.409233 1.497878 6.946331 -0.554773 31.624717 0.44612440E+03 0.10201667E+05 7.830031 6.431702 0.742905 2.300724 0.998329 26.608783 67.475175 0.770307 0.347718 -1.151968 -0.012332 -0.031032 0.046535 0.057277 -0.027185 0.014364 0.044843 0.120534 0.108307 -0.100283 0.045316 0.054967 8.940824 15.139919 0.968310 0.744445 6.617048 -0.213606 5.065505 0.000008 57 O 6.380289 2.924533 6.495051 -0.701006 43.872744 0.68162185E+03 0.17362419E+05 9.832105 8.073036 0.241738 2.087936 0.996477 30.077020 81.000894 0.670622 0.358560 -1.140977 0.022556 -0.057380 0.051718 0.080473 -0.031534 0.005414 0.004724 -0.106833 0.185814 -0.093269 0.030750 0.062519 11.128512 9.709460 -0.593236 1.671415 16.049178 -3.500170 7.626899 0.000002 58 O 2.600436 -0.020895 8.736785 -0.231498 27.197736 0.32288599E+03 0.68285907E+04 7.279939 5.516927 0.500303 2.293708 0.998989 22.567586 55.520590 0.819309 0.353489 -1.144154 0.120623 0.040895 0.044519 0.134923 -0.031968 -0.079442 0.076853 0.060142 0.258887 -0.104221 -0.055511 0.159732 8.852954 7.159345 -1.235213 -3.629420 5.615936 3.064467 13.783580 0.000002 59 O 5.608349 3.259268 3.357525 -0.632090 35.497812 0.57878476E+03 0.14167380E+05 8.529706 7.430735 0.388903 2.148418 0.997407 28.948384 76.690626 0.699449 0.357748 -1.140409 -0.007804 -0.012643 -0.061155 0.062934 0.033595 0.036858 -0.054007 0.006685 -0.031340 -0.085171 0.035082 0.050089 9.300313 9.797930 0.305633 3.982711 6.838997 0.396548 11.264011 0.000015 60 O 3.705382 4.330741 3.022449 -0.600068 34.175573 0.55741812E+03 0.13496009E+05 8.274800 7.276916 0.583500 2.223433 0.997855 28.220550 73.984361 0.710128 0.356242 -1.143360 0.001915 -0.005092 -0.055683 0.055948 -0.013802 -0.055021 -0.012372 -0.062895 -0.145509 -0.088870 0.030265 0.058606 8.911714 8.137619 -3.243391 -1.247064 9.588502 2.021608 9.009021 0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000321 The total net atomic charge of the unit cell is -0.000001 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= 33080 The rms potential error without charges in kcal/mol is= 8.26028 The rms potential error with partial charges in kcal/mol is= 1.75058 The RRMSE value at monopole order= 0.21193 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.76121 The RRMSE value at monopole order with cloud penetration is= 0.21321 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46902 The RRMSE value at dipole order= 0.05678 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45590 The RRMSE value at dipole order with cloud penetration= 0.05519 ****************************************************** 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.