120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.807800 0.000000 0.000000 }, { 4.903890 12.240953 0.000000 }, { 4.903875 0.702523 16.044931 }] La 10.916848 5.152839 9.209309 1.943173 La 10.916842 2.021422 14.858087 1.943158 La 8.698717 7.790637 6.835622 1.943174 La 8.698723 10.922054 1.186844 1.943157 Zn 4.581901 1.552780 5.066187 0.770864 Zn 5.237448 2.355376 8.710793 0.970143 Zn 9.485801 4.918958 2.956279 0.770860 Zn 15.045236 4.818885 15.356603 0.969876 Zn 15.033664 11.390696 10.978744 0.770864 Zn 14.378117 10.588100 7.334138 0.970143 Zn 10.129764 8.024518 13.088652 0.770860 Zn 4.570329 8.124591 0.688328 0.969876 H 2.123382 2.433744 2.941036 0.095077 H 11.716373 11.886867 10.113120 0.095250 H 7.027278 4.037994 5.081430 0.094769 H 16.620270 7.528347 13.954276 0.094375 H 17.492183 10.509732 13.103895 0.095076 H 7.899192 1.056609 5.931811 0.095249 H 12.588287 8.905482 10.963501 0.094768 H 2.995295 5.415129 2.090655 0.094375 C 13.126746 3.592083 6.974732 0.626090 C 12.358797 3.592892 5.707182 -0.008806 C 11.253458 4.303374 5.243483 -0.010443 C 10.422736 5.410433 5.729645 0.603456 C 11.888026 2.905802 3.741678 0.182606 C 10.616928 1.691793 9.535502 0.591040 C 9.174201 1.455280 9.445651 0.001295 C 8.095343 2.169956 8.965907 -0.010170 C 7.915860 3.478708 8.327319 0.614583 C 12.286206 12.562304 9.827520 0.181933 C 8.222856 2.879655 1.047734 0.623829 C 7.454903 2.878846 2.315284 -0.006846 C 6.349564 2.168364 2.778982 -0.013249 C 5.518845 1.061305 2.292821 0.604828 C 6.984125 3.565936 4.280788 0.181719 C 10.616917 5.482468 14.531894 0.593128 C 9.174189 5.718981 14.621746 0.001644 C 8.095331 5.004305 15.101489 -0.011070 C 7.915848 3.695553 15.740077 0.614517 C 7.382304 6.852910 14.239876 0.184745 C 6.488819 9.351393 9.070199 0.626090 C 7.256768 9.350584 10.337749 -0.008806 C 8.362107 8.640102 10.801448 -0.010443 C 9.192829 7.533043 10.315286 0.603456 C 7.727539 10.037674 12.303253 0.182606 C 8.998637 11.251683 6.509429 0.591040 C 10.441364 11.488196 6.599280 0.001295 C 11.520222 10.773520 7.079024 -0.010170 C 11.699705 9.464768 7.717612 0.614583 C 7.329359 0.381172 6.217411 0.181933 C 11.392709 10.063821 14.997197 0.623829 C 12.160662 10.064630 13.729647 -0.006846 C 13.266001 10.775112 13.265949 -0.013249 C 14.096720 11.882171 13.752110 0.604828 C 12.631440 9.377540 11.764143 0.181720 C 8.998648 7.461008 1.513037 0.593128 C 10.441376 7.224495 1.423185 0.001643 C 11.520234 7.939171 0.943442 -0.011070 C 11.699717 9.247923 0.304854 0.614517 C 12.233261 6.090566 1.805055 0.184744 C 10.147129 3.587130 12.033698 0.506737 C 11.704607 3.587130 12.033698 0.484844 C 9.468436 9.356345 4.011233 0.506737 C 7.910958 9.356345 4.011233 0.484844 N 10.979823 3.845077 3.974329 -0.315840 N 2.926638 2.700205 4.749300 -0.288901 N 6.964504 1.425298 9.208186 -0.360044 N 13.610259 12.531593 9.992783 -0.314352 N 6.075924 2.626661 4.048136 -0.314587 N 7.830539 3.771533 3.273166 -0.287716 N 6.964491 5.748963 14.859211 -0.360054 N 8.706357 6.883621 14.074613 -0.316184 N 8.635742 9.098399 12.070602 -0.315840 N 16.688927 10.243271 11.295631 -0.288901 N 12.651061 11.518178 6.836745 -0.360044 N 6.005306 0.411883 6.052148 -0.314352 N 13.539641 10.316815 11.996795 -0.314587 N 11.785026 9.171943 12.771765 -0.287716 N 12.651074 7.194513 1.185720 -0.360054 N 10.909208 6.059855 1.970318 -0.316184 O 12.915876 4.427226 7.876457 -0.591658 O 4.233034 2.695534 7.046934 -0.525117 O 10.638505 5.979920 6.854395 -0.671288 O 9.486092 5.826135 4.991578 -0.555180 O 11.280915 0.818959 10.177300 -0.530411 O 11.141645 2.698144 9.007624 -0.636726 O 8.871139 4.261324 8.141198 -0.615386 O 6.735001 3.761791 7.971122 -0.570719 O 9.577296 4.207817 11.112719 -0.567540 O 12.321519 4.334225 11.170481 -0.598148 O 8.011990 2.044512 0.146009 -0.590543 O 9.136942 3.776204 0.975532 -0.524311 O 5.734618 0.491818 1.168071 -0.672467 O 4.582199 0.645603 3.030887 -0.554780 O 11.280905 6.355302 13.890097 -0.531350 O 11.141634 4.476117 15.059772 -0.637815 O 8.871128 2.912937 15.926199 -0.615164 O 1.831114 2.709947 0.051344 -0.570439 O 9.577295 2.966444 12.954677 -0.567893 O 12.321517 2.840036 12.896916 -0.599341 O 6.699689 8.516250 8.168474 -0.591658 O 15.382531 10.247942 8.997997 -0.525117 O 8.977060 6.963556 9.190536 -0.671288 O 10.129473 7.117341 11.053353 -0.555180 O 8.334650 12.124517 5.867631 -0.530411 O 8.473920 10.245332 7.037307 -0.636726 O 10.744426 8.682152 7.903733 -0.615386 O 12.880564 9.181685 8.073809 -0.570718 O 10.038269 8.735659 4.932212 -0.567540 O 7.294046 8.609251 4.874450 -0.598148 O 11.603575 10.898964 15.898922 -0.590543 O 10.478623 9.167272 15.069399 -0.524311 O 13.880947 12.451658 14.876860 -0.672467 O 15.033366 12.297873 13.014044 -0.554780 O 8.334660 6.588174 2.154834 -0.531350 O 8.473931 8.467359 0.985159 -0.637815 O 10.744437 10.030539 0.118732 -0.615165 O 17.784451 10.233529 15.993587 -0.570439 O 10.038270 9.977032 3.090254 -0.567892 O 7.294048 10.103440 3.148015 -0.599341 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 10.916848 5.152839 9.209309 1.943173 217.248198 0.59202378E+04 0.24238815E+06 25.734269 22.481905 1.362176 2.030282 0.998644 103.100740 283.903022 0.467278 0.320154 -1.253635 0.023513 -0.015582 -0.040173 0.049087 0.104360 0.006226 0.035632 0.113368 -0.360393 -0.132166 -0.048526 0.180692 28.844863 19.869539 -3.530106 -2.852979 33.676833 -0.224340 32.988217 0.000126 2 La 10.916842 2.021422 14.858087 1.943158 217.046871 0.59133456E+04 0.24202727E+06 25.713683 22.464645 1.369792 2.032287 0.998681 103.079245 283.766239 0.467604 0.320035 -1.253794 0.025105 0.015875 0.040239 0.050014 -0.104453 -0.006027 0.036135 0.113893 -0.361939 -0.132977 -0.048185 0.181162 28.820701 19.853544 3.528190 2.845966 33.648946 -0.233252 32.959612 0.000128 3 La 8.698717 7.790637 6.835622 1.943174 217.247955 0.59202297E+04 0.24238773E+06 25.734247 22.481887 1.362177 2.030283 0.998644 103.100704 283.902845 0.467278 0.320153 -1.253635 -0.023514 0.015583 0.040172 0.049087 0.104359 0.006225 0.035631 0.113366 -0.360391 -0.132165 -0.048525 0.180690 28.844838 19.869523 -3.530101 -2.852986 33.676807 -0.224330 32.988185 0.000128 4 La 8.698723 10.922054 1.186844 1.943157 217.046907 0.59133469E+04 0.24202733E+06 25.713686 22.464647 1.369790 2.032286 0.998681 103.079260 283.766296 0.467604 0.320035 -1.253794 -0.025105 -0.015875 -0.040239 0.050014 -0.104453 -0.006028 0.036134 0.113891 -0.361937 -0.132975 -0.048185 0.181161 28.820704 19.853548 3.528188 2.845974 33.648954 -0.233244 32.959610 0.000129 5 Zn 4.581901 1.552780 5.066187 0.770864 110.438854 0.21508205E+04 0.70720686E+05 18.772133 15.220931 0.596351 2.022355 0.996664 48.611282 133.986150 0.461163 0.403933 -1.143483 -0.042540 -0.049565 0.003971 0.065438 0.045955 -0.010241 0.110940 -0.089132 0.147099 -0.115601 -0.033255 0.148856 22.272363 22.425702 -6.622491 -2.287640 22.837755 -4.505995 21.553632 -0.000002 6 Zn 5.237448 2.355376 8.710793 0.970143 79.691864 0.16244554E+04 0.50013644E+05 15.661946 13.563823 0.172208 1.940046 0.998090 44.140870 119.434560 0.468422 0.424705 -1.124275 -0.125200 0.052573 0.046006 0.143372 0.063313 -0.119703 0.097133 -0.078414 0.183001 -0.195795 0.040034 0.155762 17.693711 27.380765 -4.218408 6.081307 11.496647 -1.989900 14.203720 -0.000005 7 Zn 9.485801 4.918958 2.956279 0.770860 110.408507 0.21498132E+04 0.70676547E+05 18.764254 15.213291 0.599194 2.023265 0.996678 48.603640 133.937672 0.461482 0.403717 -1.143680 -0.041912 0.049696 -0.003971 0.065132 -0.046344 0.010096 0.111007 -0.088716 0.148007 -0.115901 -0.033103 0.149004 22.264097 22.415606 6.617890 2.287163 22.827473 -4.504118 21.549212 -0.000002 8 Zn 15.045236 4.818885 15.356603 0.969876 79.730080 0.16255310E+04 0.50054979E+05 15.666585 13.568091 0.174318 1.940481 0.998098 44.153193 119.477226 0.468361 0.424691 -1.124286 -0.125533 -0.052195 -0.046303 0.143621 -0.062702 0.120038 0.097567 -0.078379 0.182477 -0.195817 0.039493 0.156324 17.698795 27.390041 4.219084 -6.082740 11.498988 -1.989551 14.207354 -0.000006 9 Zn 15.033664 11.390696 10.978744 0.770864 110.438823 0.21508196E+04 0.70720653E+05 18.772129 15.220928 0.596351 2.022356 0.996664 48.611271 133.986113 0.461163 0.403933 -1.143483 0.042541 0.049565 -0.003971 0.065438 0.045955 -0.010241 0.110941 -0.089132 0.147098 -0.115601 -0.033255 0.148856 22.272360 22.425703 -6.622492 -2.287640 22.837753 -4.505995 21.553624 -0.000002 10 Zn 14.378117 10.588100 7.334138 0.970143 79.691702 0.16244515E+04 0.50013488E+05 15.661916 13.563798 0.172211 1.940047 0.998090 44.140863 119.434458 0.468423 0.424705 -1.124276 0.125200 -0.052572 -0.046005 0.143372 0.063313 -0.119703 0.097132 -0.078415 0.183003 -0.195795 0.040034 0.155762 17.693674 27.380701 -4.218398 6.081294 11.496626 -1.989896 14.203694 -0.000005 11 Zn 10.129764 8.024518 13.088652 0.770860 110.408504 0.21498131E+04 0.70676545E+05 18.764255 15.213292 0.599194 2.023265 0.996678 48.603640 133.937675 0.461482 0.403717 -1.143680 0.041912 -0.049696 0.003971 0.065132 -0.046344 0.010097 0.111007 -0.088717 0.148007 -0.115901 -0.033103 0.149004 22.264098 22.415613 6.617894 2.287165 22.827475 -4.504114 21.549206 -0.000002 12 Zn 4.570329 8.124591 0.688328 0.969876 79.730048 0.16255301E+04 0.50054943E+05 15.666576 13.568083 0.174317 1.940480 0.998098 44.153204 119.477230 0.468361 0.424691 -1.124286 0.125532 0.052195 0.046303 0.143620 -0.062702 0.120037 0.097567 -0.078381 0.182479 -0.195816 0.039492 0.156324 17.698785 27.390026 4.219080 -6.082739 11.498982 -1.989551 14.207348 -0.000007 13 H 2.123382 2.433744 2.941036 0.095077 1.181784 0.82950653E+01 0.81962015E+02 1.830719 1.673068 -0.965890 2.417828 0.998195 3.502558 9.754080 0.489863 1.265431 -0.712772 0.001165 -0.026695 -0.044052 0.051523 -0.009458 0.005977 0.008799 0.000269 0.014205 -0.016918 0.006273 0.010645 1.888569 1.474605 -0.103859 -0.068994 1.739529 0.501080 2.451572 -0.000001 14 H 11.716373 11.886867 10.113120 0.095250 1.141455 0.81404643E+01 0.79978731E+02 1.786461 1.658094 -0.794858 2.502859 0.999356 3.425087 9.480935 0.492244 1.266487 -0.713321 -0.034269 -0.040302 0.018571 0.056067 0.008417 -0.001972 -0.011537 0.009749 -0.046308 -0.021128 0.001877 0.019252 1.826722 1.824622 0.519960 -0.188619 2.066566 -0.325223 1.588977 -0.000001 15 H 7.027278 4.037994 5.081430 0.094769 1.182354 0.82988001E+01 0.81982370E+02 1.828597 1.671366 -0.956925 2.420874 0.998253 3.502673 9.743406 0.491181 1.262290 -0.713440 0.001150 0.026817 0.044262 0.051765 0.009422 -0.006029 0.008841 0.000185 0.014286 -0.016943 0.006237 0.010706 1.886279 1.473180 0.103648 0.068846 1.737566 0.500016 2.448091 -0.000001 16 H 16.620270 7.528347 13.954276 0.094375 1.142601 0.81482067E+01 0.80052634E+02 1.785488 1.657206 -0.791650 2.503169 0.999353 3.426293 9.475948 0.493253 1.263928 -0.713871 -0.034102 0.040630 -0.018506 0.056180 -0.008592 0.002144 -0.011569 0.009955 -0.046532 -0.021218 0.001675 0.019543 1.825713 1.823623 -0.519674 0.188526 2.065426 -0.324990 1.588092 -0.000002 17 H 17.492183 10.509732 13.103895 0.095076 1.181786 0.82950883E+01 0.81962321E+02 1.830724 1.673072 -0.965893 2.417827 0.998195 3.502564 9.754110 0.489862 1.265434 -0.712772 -0.001165 0.026695 0.044052 0.051523 -0.009458 0.005977 0.008799 0.000269 0.014206 -0.016918 0.006273 0.010645 1.888574 1.474609 -0.103859 -0.068994 1.739534 0.501082 2.451580 -0.000001 18 H 7.899192 1.056609 5.931811 0.095249 1.141457 0.81404742E+01 0.79978840E+02 1.786461 1.658095 -0.794858 2.502858 0.999356 3.425088 9.480934 0.492244 1.266486 -0.713321 0.034269 0.040302 -0.018570 0.056067 0.008416 -0.001972 -0.011536 0.009749 -0.046308 -0.021128 0.001877 0.019252 1.826722 1.824623 0.519960 -0.188619 2.066566 -0.325223 1.588977 -0.000001 19 H 12.588287 8.905482 10.963501 0.094768 1.182354 0.82988003E+01 0.81982371E+02 1.828598 1.671366 -0.956923 2.420874 0.998253 3.502674 9.743408 0.491181 1.262289 -0.713440 -0.001150 -0.026817 -0.044262 0.051765 0.009422 -0.006029 0.008841 0.000185 0.014286 -0.016943 0.006237 0.010706 1.886279 1.473180 0.103648 0.068846 1.737566 0.500016 2.448091 -0.000001 20 H 2.995295 5.415129 2.090655 0.094375 1.142601 0.81482059E+01 0.80052615E+02 1.785487 1.657206 -0.791649 2.503169 0.999353 3.426292 9.475941 0.493254 1.263927 -0.713871 0.034102 -0.040630 0.018506 0.056180 -0.008592 0.002144 -0.011569 0.009955 -0.046533 -0.021218 0.001675 0.019543 1.825713 1.823622 -0.519674 0.188526 2.065425 -0.324989 1.588091 -0.000001 21 C 13.126746 3.592083 6.974732 0.626090 24.177799 0.25053712E+03 0.52126019E+04 7.808359 5.701659 -0.126373 2.020078 0.999456 22.386939 63.708378 0.605009 0.486588 -1.007728 0.056453 -0.011329 0.051838 0.077476 0.064067 -0.057749 -0.028760 -0.000345 -0.167751 -0.085540 -0.028812 0.114352 9.126458 9.423391 -3.437395 1.433855 7.484604 1.232481 10.471379 -0.000000 22 C 12.358797 3.592892 5.707182 -0.008806 38.061052 0.42955401E+03 0.10022817E+05 9.802562 6.891454 0.198882 2.061649 0.999671 27.541018 77.715064 0.633139 0.414606 -1.070217 -0.005260 -0.040759 -0.063693 0.075800 0.013545 -0.009672 0.021423 -0.042218 -0.003079 -0.033293 -0.002089 0.035382 11.911599 12.668220 -4.717062 4.906605 8.554009 -0.490206 14.512568 -0.000007 23 C 11.253458 4.303374 5.243483 -0.010443 38.803587 0.43533486E+03 0.10196387E+05 9.950285 6.950083 0.155922 2.047828 0.999610 27.650898 78.290899 0.628486 0.416091 -1.068770 0.006362 -0.040178 -0.057182 0.070175 0.023814 0.004575 0.017603 -0.027015 0.064996 -0.038651 0.001662 0.036989 12.264085 13.057306 -7.673653 0.038444 13.128365 2.168445 10.606585 -0.000003 24 C 10.422736 5.410433 5.729645 0.603456 23.925175 0.25553051E+03 0.53475448E+04 7.729472 5.728437 -0.090297 2.022388 0.999543 22.897541 65.541726 0.607762 0.481572 -1.009444 -0.021900 0.064025 0.019213 0.070342 0.090498 -0.020537 -0.045648 -0.005705 -0.021748 -0.090955 -0.021890 0.112845 9.014817 7.458776 -3.419174 0.188152 9.400130 2.501742 10.185544 -0.000000 25 C 11.888026 2.905802 3.741678 0.182606 24.032299 0.27994379E+03 0.59202173E+04 7.287084 5.601969 0.493671 2.190055 0.999870 24.649909 68.130274 0.688965 0.420380 -1.057277 -0.006271 0.019391 0.049396 0.053435 0.024939 -0.012845 -0.005128 -0.026031 0.029003 -0.034609 0.004878 0.029731 8.159314 7.494427 -2.814192 1.074170 7.088808 1.570500 9.894706 -0.000008 26 C 10.616928 1.691793 9.535502 0.591040 22.472713 0.25439694E+03 0.53267967E+04 7.414005 5.739019 -0.202082 1.987181 0.999208 23.055203 66.372528 0.602500 0.485506 -1.005711 0.074991 0.013123 0.000387 0.076131 -0.011837 -0.030170 0.059776 -0.024706 0.216954 -0.056516 -0.051134 0.107649 8.210567 9.812509 1.445574 0.121193 9.157669 -2.403253 5.661524 -0.000002 27 C 9.174201 1.455280 9.445651 0.001295 35.043666 0.44588771E+03 0.10570996E+05 9.429522 7.141168 -0.057115 1.976801 0.999591 28.277189 82.183356 0.602381 0.428888 -1.054213 -0.048164 -0.038496 0.045072 0.076376 0.016722 -0.027219 -0.003369 -0.037236 0.075106 -0.046122 0.007152 0.038971 10.764655 16.438317 0.600165 2.206485 9.607923 -2.071100 6.247726 -0.000006 28 C 8.095343 2.169956 8.965907 -0.010170 36.277220 0.45689000E+03 0.10884181E+05 9.626333 7.210216 -0.109994 1.954513 0.999436 28.530341 82.774318 0.602568 0.426694 -1.056910 -0.047969 -0.052591 0.045208 0.084325 0.039408 -0.013837 0.006287 0.009145 0.044833 -0.050134 0.015721 0.034413 11.101325 10.701062 -1.272117 2.260683 14.988370 -4.813563 7.614543 -0.000003 29 C 7.915860 3.478708 8.327319 0.614583 23.307541 0.24774987E+03 0.51406766E+04 7.550412 5.640573 -0.170964 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2.652286 10.693862 -0.419854 9.895867 -0.000004 103 O 8.977060 6.963556 9.190536 -0.671288 46.846708 0.70156679E+03 0.18076095E+05 10.453582 8.316581 -0.068371 1.999407 0.994825 30.113527 82.699531 0.643011 0.369702 -1.127501 -0.038752 -0.001822 0.070688 0.080634 0.072874 -0.022299 0.007641 -0.031684 0.080000 -0.092059 0.028872 0.063187 12.102553 6.847558 -0.934417 -0.131961 12.399949 4.146664 17.060152 -0.000021 104 O 10.129473 7.117341 11.053353 -0.555180 37.891056 0.61145181E+03 0.15188922E+05 9.020607 7.737588 0.066650 2.079889 0.992974 27.895414 74.688675 0.671523 0.367181 -1.131890 -0.029148 0.016668 0.035496 0.048860 0.037689 0.043180 -0.054021 0.060604 -0.001150 -0.096326 0.035412 0.060914 9.845229 8.726029 -2.298804 2.983653 9.190073 -0.312430 11.619585 -0.000011 105 O 8.334650 12.124517 5.867631 -0.530411 34.092324 0.54830210E+03 0.13268004E+05 8.376001 7.303802 0.218555 2.121323 0.996718 27.661842 73.350790 0.693763 0.364846 -1.132505 0.019183 -0.018063 -0.001840 0.026414 -0.037098 0.002754 -0.015551 -0.139125 0.171793 -0.107476 0.037592 0.069884 8.952310 8.039670 -1.953836 1.117766 11.400893 -3.202279 7.416368 -0.000008 106 O 8.473920 10.245332 7.037307 -0.636726 44.174563 0.70440153E+03 0.18176428E+05 10.044592 8.375099 -0.058315 2.002237 0.995708 29.925769 82.378699 0.635663 0.373414 -1.124132 -0.008733 0.078874 -0.000462 0.079357 0.027051 -0.042854 0.009099 -0.096530 0.132936 -0.091581 0.033030 0.058552 11.009167 9.897747 3.951926 -2.956346 13.998765 -3.559029 9.130987 -0.000019 107 O 10.744426 8.682152 7.903733 -0.615386 44.158453 0.66651882E+03 0.16917421E+05 9.961086 8.090235 0.072533 2.057853 0.995417 29.001540 78.488030 0.655305 0.368249 -1.131083 0.064365 0.028668 0.013478 0.071738 0.039959 -0.039992 0.050031 0.030512 0.107932 -0.092559 0.024433 0.068126 11.071723 12.306940 6.041969 -0.605561 13.401219 -1.283392 7.507009 -0.000016 108 O 12.880564 9.181685 8.073809 -0.570718 33.119728 0.51109232E+03 0.12113438E+05 8.062701 6.925420 0.604503 2.236161 0.998677 27.634681 71.769048 0.734368 0.351904 -1.146434 -0.036206 -0.015475 0.009361 0.040472 -0.002656 0.019154 0.040185 0.131943 0.048006 -0.089903 0.023244 0.066659 8.631875 13.095284 -0.395615 2.488100 6.529569 -0.686460 6.270771 -0.000010 109 O 10.038269 8.735659 4.932212 -0.567540 33.399233 0.56369316E+03 0.13751659E+05 8.257392 7.442443 0.165907 2.096601 0.996198 28.225855 75.445905 0.681356 0.368485 -1.128345 0.041420 0.028201 -0.070168 0.086224 -0.031986 0.034366 0.010625 -0.145333 0.122191 -0.108368 0.048357 0.060011 8.627241 6.102042 -1.154462 1.996985 8.121648 -2.460901 11.658033 -0.000016 110 O 7.294046 8.609251 4.874450 -0.598148 33.977536 0.59479645E+03 0.14712127E+05 8.327109 7.610500 0.238714 2.096768 0.996911 29.350390 79.092175 0.678125 0.365165 -1.130475 -0.028796 0.039766 -0.078474 0.092567 0.038114 -0.035856 -0.008010 -0.182248 0.144673 -0.129277 0.046869 0.082408 8.476386 7.555742 1.413699 -1.885176 7.513347 -2.235499 10.360070 -0.000021 111 O 11.603575 10.898964 15.898922 -0.590543 36.294393 0.53963624E+03 0.13001479E+05 8.704290 7.214590 0.375218 2.161753 0.997477 28.108139 74.280020 0.702847 0.361704 -1.135386 -0.037959 -0.002791 -0.044005 0.058181 -0.056889 0.066690 0.030817 -0.059017 -0.054747 -0.112014 0.037468 0.074546 9.601493 8.532299 2.309334 2.682430 9.186982 3.699659 11.085198 -0.000018 112 O 10.478623 9.167272 15.069399 -0.524311 44.646621 0.62564338E+03 0.15665082E+05 10.173188 7.841351 -0.210053 1.992051 0.994863 27.884204 75.492481 0.663765 0.368541 -1.128373 0.013706 0.033362 -0.021446 0.041962 0.008423 -0.002009 -0.021938 0.003029 -0.077615 -0.036076 0.008850 0.027226 12.158276 15.896581 6.608100 -2.649216 10.689080 -0.419125 9.889166 -0.000004 113 O 13.880947 12.451658 14.876860 -0.672467 46.936496 0.70323650E+03 0.18130918E+05 10.468849 8.328213 -0.076251 1.996697 0.994838 30.142027 82.820159 0.642324 0.369857 -1.127319 -0.038802 0.002158 -0.069747 0.079843 -0.073029 0.022843 0.007740 -0.031014 0.078960 -0.092154 0.028591 0.063563 12.120998 6.857149 0.938040 0.134168 12.422092 4.153042 17.083754 -0.000023 114 O 15.033366 12.297873 13.014044 -0.554780 37.793419 0.60947983E+03 0.15125441E+05 8.999338 7.720315 0.077629 2.083506 0.993268 27.864017 74.532271 0.673000 0.366726 -1.132411 -0.029828 -0.017007 -0.035648 0.049494 -0.037038 -0.043539 -0.053962 0.060523 -0.001952 -0.096063 0.034826 0.061237 9.821015 8.708157 2.292451 -2.977950 9.166418 -0.314245 11.588470 -0.000013 115 O 8.334660 6.588174 2.154834 -0.531350 34.140830 0.54931204E+03 0.13298889E+05 8.384894 7.311386 0.213576 2.119659 0.996642 27.680789 73.424759 0.693263 0.364932 -1.132411 0.018760 0.016901 0.002303 0.025356 0.036558 -0.002499 -0.015018 -0.138056 0.171709 -0.106738 0.037705 0.069033 8.961944 8.047994 1.954507 -1.117935 11.413802 -3.206389 7.424035 -0.000008 116 O 8.473931 8.467359 0.985159 -0.637815 44.219753 0.70538714E+03 0.18208724E+05 10.052889 8.382354 -0.054158 2.003305 0.995684 29.939746 82.440091 0.635212 0.373539 -1.124008 -0.008851 -0.078378 -0.000018 0.078876 -0.026898 0.042721 0.009484 -0.096866 0.131649 -0.091475 0.033375 0.058100 11.018178 9.905619 -3.954426 2.958965 14.010265 -3.562041 9.138649 -0.000019 117 O 10.744437 10.030539 0.118732 -0.615165 44.124831 0.66584685E+03 0.16895938E+05 9.956073 8.085978 0.069159 2.057230 0.995407 28.987919 78.438379 0.655505 0.368232 -1.131106 0.063879 -0.028991 -0.013179 0.071377 -0.040266 0.040572 0.050019 0.029950 0.106360 -0.092880 0.024847 0.068033 11.066303 12.300653 -6.039205 0.605661 13.395479 -1.282673 7.502778 -0.000016 118 O 17.784451 10.233529 15.993587 -0.570439 33.100946 0.51072444E+03 0.12102412E+05 8.059262 6.922478 0.605014 2.236483 0.998678 27.627386 71.740793 0.734604 0.351858 -1.146483 -0.036523 0.015618 -0.009680 0.040885 0.002495 -0.018645 0.040500 0.133555 0.046454 -0.090611 0.023502 0.067109 8.628226 13.089340 0.396208 -2.487251 6.526739 -0.686212 6.268598 -0.000010 119 O 10.038270 9.977032 3.090254 -0.567892 33.407347 0.56388661E+03 0.13757664E+05 8.259054 7.444052 0.163540 2.095904 0.996191 28.229033 75.459829 0.681232 0.368518 -1.128311 0.042130 -0.027899 0.069474 0.085906 0.031518 -0.033259 0.010642 -0.144611 0.121074 -0.107232 0.047424 0.059809 8.628892 6.103461 1.154591 -1.997300 8.122791 -2.461332 11.660424 -0.000017 120 O 7.294048 10.103440 3.148015 -0.599341 34.039485 0.59623690E+03 0.14757406E+05 8.339003 7.621347 0.237089 2.095964 0.996886 29.375168 79.197614 0.677390 0.365322 -1.130298 -0.029212 -0.038957 0.077713 0.091708 -0.038101 0.035310 -0.007416 -0.181821 0.142885 -0.128657 0.046862 0.081794 8.488400 7.566716 -1.415755 1.887752 7.523145 -2.238371 10.375339 -0.000021 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000329 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= 30390 The rms potential error without charges in kcal/mol is= 4.28352 The rms potential error with partial charges in kcal/mol is= 1.09237 The RRMSE value at monopole order= 0.25502 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07861 The RRMSE value at monopole order with cloud penetration is= 0.25180 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.95016 The RRMSE value at dipole order= 0.22182 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.94128 The RRMSE value at dipole order with cloud penetration= 0.21974 ****************************************************** 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.