296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.511700 0.000000 0.000000 }, { 0.000000 25.527300 0.000000 }, { 0.000000 -2.467973 16.921472 }] Sm 12.799324 17.437260 11.598485 2.103383 Sm 4.568661 5.045225 9.083785 2.126014 Sm 5.043474 4.388081 13.783723 2.103383 Sm 12.324511 16.780115 16.298423 2.126014 Sm 2.712376 5.622067 5.322987 2.103383 Sm 10.943039 18.014102 7.837687 2.126014 Sm 10.468226 18.671246 3.137749 2.103383 Sm 3.187189 6.279212 0.623049 2.126014 H -0.009307 21.098983 10.479468 0.107482 H 13.907790 23.782566 7.044409 0.121701 H 12.995702 21.677025 7.391299 0.123945 H 14.436739 14.699675 10.301792 0.094715 H 14.486377 12.048494 6.496153 0.123492 H 13.360227 14.075030 6.480924 0.122782 H 9.086754 20.589168 9.249277 0.094810 H 8.860283 23.156117 13.107372 0.117765 H 10.192738 21.256878 13.054916 0.121219 H 5.520614 0.534357 9.340653 0.109911 H 8.154501 -0.639051 12.975385 0.119766 H 7.138484 1.444131 12.904315 0.111233 H 6.288443 8.349697 9.575861 0.102660 H 7.284294 10.950635 13.288432 0.117504 H 6.390820 8.827379 13.564252 0.110119 H 10.274950 14.061622 12.366212 0.120753 H 9.165864 12.063797 12.762174 0.115297 H 8.114170 14.600595 9.020837 0.107428 H 7.746543 0.726357 14.902740 0.107482 H 6.151940 0.510748 1.416327 0.121701 H 5.239852 2.616289 1.069437 0.123945 H 6.680889 7.125665 15.080416 0.094715 H 6.730527 12.244820 1.964583 0.123492 H 5.604377 10.218284 1.979812 0.122782 H 1.330904 1.236173 16.132931 0.094810 H 1.104433 -1.330776 12.274836 0.117765 H 2.436888 0.568462 12.327292 0.121219 H 13.276464 21.290983 16.041555 0.109911 H 0.398651 22.464392 12.406823 0.119766 H 14.894334 20.381210 12.477893 0.111233 H 14.044293 13.475643 15.806347 0.102660 H 15.040144 10.874706 12.093776 0.117504 H 14.146670 12.997962 11.817956 0.110119 H 2.519100 7.763718 13.015996 0.120753 H 1.410014 9.761544 12.620034 0.115297 H 0.358320 7.224745 16.361371 0.107428 H 0.009307 1.960344 6.442004 0.107482 H 1.603910 -0.723239 9.877063 0.121702 H 2.515998 1.382302 9.530173 0.123945 H 1.074961 8.359652 6.619680 0.094715 H 1.025323 11.010833 10.425319 0.123492 H 2.151473 8.984297 10.440548 0.122782 H 6.424946 2.470159 7.672195 0.094810 H 6.651417 -0.096790 3.814100 0.117765 H 5.318962 1.802449 3.866556 0.121219 H 9.991086 22.524970 7.580819 0.109911 H 7.357199 23.698378 3.946087 0.119766 H 8.373216 21.615196 4.017157 0.111233 H 9.223257 14.709630 7.345611 0.102660 H 8.227406 12.108692 3.633040 0.117504 H 9.120880 14.231948 3.357220 0.110119 H 5.236750 8.997705 4.555260 0.120753 H 6.345836 10.995530 4.159298 0.115297 H 7.397530 8.458732 7.900635 0.107428 H 7.765157 22.332970 2.018732 0.107482 H 9.359760 22.548579 15.505145 0.121702 H 10.271848 20.443038 15.852035 0.123945 H 8.830811 15.933662 1.841056 0.094715 H 8.781173 10.814507 14.956889 0.123492 H 9.907323 12.841043 14.941660 0.122782 H 14.180796 21.823154 0.788541 0.094810 H 14.407267 24.390103 4.646636 0.117765 H 13.074812 22.490865 4.594180 0.121219 H 2.235236 1.768344 0.879917 0.109911 H 15.113049 0.594935 4.514649 0.119766 H 0.617366 2.678117 4.443579 0.111233 H 1.467407 9.583684 1.115125 0.102660 H 0.471556 12.184621 4.827696 0.117504 H 1.365030 10.061365 5.103516 0.110119 H 12.992600 15.295609 3.905476 0.120753 H 14.101686 13.297783 4.301438 0.115297 H 15.153380 15.834582 0.560101 0.107428 C 14.159080 21.178726 8.970072 -0.062999 C 15.182852 21.638499 9.790764 0.051030 C 15.251103 23.702823 8.553804 0.183713 C 14.227331 23.245602 7.733113 -0.147637 C 13.681319 21.982278 7.941247 -0.062042 C 13.524651 19.783400 9.173130 0.669029 C 13.786799 14.590295 8.391358 -0.069087 C 14.446046 14.170246 9.538634 0.065956 C 15.136317 12.160180 8.408279 0.182333 C 14.477070 12.580476 7.259311 -0.158953 C 13.802311 13.794257 7.250851 -0.044899 C 13.015867 15.778548 8.382897 0.687055 C 9.772371 20.733461 11.147866 -0.072096 C 9.041770 21.101800 10.022588 0.046693 C 8.174666 23.009023 11.210475 0.188972 C 8.905267 22.640932 12.334061 -0.163764 C 9.704120 21.504304 12.303602 -0.056469 C 10.650333 19.535491 11.152942 0.663358 C 6.227948 1.197002 11.115715 -0.078411 C 6.048012 0.300598 10.068276 0.056813 C 7.447167 -1.301696 11.200322 0.182804 C 7.627103 -0.405045 12.246069 -0.170731 C 7.017493 0.844304 12.203766 -0.046101 C 5.632298 2.540703 10.951577 0.680333 C 6.251215 8.378971 11.597977 -0.090581 C 6.488544 8.871631 10.320406 0.052288 C 7.321522 10.921361 11.266316 0.190457 C 7.084193 10.428701 12.543887 -0.178179 C 6.549040 9.156230 12.709718 -0.057540 C 5.734675 7.006697 11.765499 0.704457 C 9.303918 14.530669 10.655451 -0.076344 C 9.618805 13.769950 11.775652 -0.068495 C 8.954904 12.571354 12.012553 -0.173049 C 7.974565 12.136029 11.129252 0.178546 C 8.325129 14.093038 9.770458 0.053413 C 10.126038 15.824704 10.411782 0.676774 C 6.403230 0.646614 16.412136 -0.062999 C 7.427002 0.186841 15.591444 0.051030 C 7.495253 -1.877482 16.828404 0.183713 C 6.471481 1.047711 0.727623 -0.147637 C 5.925469 2.311036 0.519489 -0.062042 C 5.768801 2.041941 16.209078 0.669029 C 6.030949 9.703019 0.069378 -0.069087 C 6.690196 7.655095 15.843574 0.065956 C 7.380467 12.133133 0.052457 0.182333 C 6.721220 11.712838 1.201425 -0.158953 C 6.046461 10.499057 1.209885 -0.044899 C 5.260017 8.514766 0.077839 0.687055 C 2.016521 1.091879 14.234342 -0.072096 C 1.285920 0.723540 15.359620 0.046693 C 0.418816 -1.183683 14.171733 0.188972 C 1.149417 -0.815591 13.048147 -0.163764 C 1.948270 0.321037 13.078606 -0.056469 C 2.894483 2.289850 14.229266 0.663358 C 13.983798 20.628338 14.266493 -0.078411 C 13.803862 21.524743 15.313932 0.056813 C 15.203017 23.127037 14.181886 0.182804 C 15.382953 22.230386 13.136139 -0.170731 C 14.773343 20.981036 13.178442 -0.046101 C 13.388148 19.284637 14.430631 0.680333 C 14.007065 13.446369 13.784231 -0.090581 C 14.244394 12.953710 15.061802 0.052288 C 15.077372 10.903980 14.115892 0.190457 C 14.840043 11.396639 12.838321 -0.178179 C 14.304890 12.669111 12.672490 -0.057540 C 13.490525 14.818644 13.616709 0.704457 C 1.548068 7.294671 14.726757 -0.076344 C 1.862955 8.055390 13.606556 -0.068495 C 1.199054 9.253987 13.369655 -0.173049 C 0.218715 9.689312 14.252956 0.178546 C 0.569279 7.732302 15.611750 0.053413 C 2.370188 6.000637 14.970426 0.676774 C 1.352620 1.880601 7.951400 -0.063000 C 0.328848 1.420828 7.130708 0.051031 C 0.260597 -0.643496 8.367668 0.183759 C 1.284369 -0.186275 9.188359 -0.147642 C 1.830381 1.077049 8.980225 -0.062041 C 1.987049 3.275927 7.748342 0.669029 C 1.724901 8.469032 8.530114 -0.069087 C 1.065654 8.889081 7.382838 0.065956 C 0.375383 10.899147 8.513193 0.182333 C 1.034630 10.478851 9.662161 -0.158953 C 1.709389 9.265070 9.670621 -0.044899 C 2.495833 7.280779 8.538575 0.687055 C 5.739329 2.325866 5.773606 -0.072096 C 6.469930 1.957527 6.898884 0.046693 C 7.337034 0.050304 5.710997 0.188972 C 6.606433 0.418395 4.587411 -0.163764 C 5.807580 1.555023 4.617870 -0.056469 C 4.861367 3.523836 5.768530 0.663358 C 9.283752 21.862325 5.805757 -0.078411 C 9.463688 22.758729 6.853196 0.056813 C 8.064533 24.361023 5.721150 0.182804 C 7.884597 23.464372 4.675403 -0.170731 C 8.494207 22.215023 4.717706 -0.046101 C 9.879402 20.518624 5.969895 0.680333 C 9.260485 14.680356 5.323495 -0.090581 C 9.023156 14.187696 6.601066 0.052288 C 8.190178 12.137966 5.655156 0.190457 C 8.427507 12.630626 4.377585 -0.178179 C 8.962660 13.903097 4.211754 -0.057540 C 9.777025 16.052630 5.155973 0.704457 C 6.207782 8.528658 6.266021 -0.076344 C 5.892895 9.289377 5.145820 -0.068495 C 6.556796 10.487973 4.908919 -0.173049 C 7.537135 10.923298 5.792220 0.178546 C 7.186571 8.966289 7.151014 0.053413 C 5.385662 7.234623 6.509690 0.676774 C 9.108470 22.412713 0.509336 -0.063000 C 8.084698 22.872486 1.330028 0.051031 C 8.016447 24.936809 0.093068 0.183759 C 9.040219 22.011616 16.193849 -0.147642 C 9.586231 20.748291 16.401983 -0.062041 C 9.742899 21.017386 0.712394 0.669029 C 9.480751 13.356308 16.852094 -0.069087 C 8.821504 15.404232 1.077898 0.065956 C 8.131233 10.926194 16.869015 0.182333 C 8.790480 11.346489 15.720047 -0.158953 C 9.465239 12.560270 15.711587 -0.044899 C 10.251683 14.544561 16.843633 0.687055 C 13.495179 21.967448 2.687130 -0.072096 C 14.225780 22.335787 1.561852 0.046693 C 15.092884 24.243010 2.749739 0.188972 C 14.362283 23.874918 3.873325 -0.163764 C 13.563430 22.738290 3.842866 -0.056469 C 12.617217 20.769477 2.692206 0.663358 C 1.527902 2.430989 2.654979 -0.078411 C 1.707838 1.534584 1.607540 0.056813 C 0.308683 -0.067710 2.739586 0.182804 C 0.128747 0.828941 3.785333 -0.170731 C 0.738357 2.078291 3.743030 -0.046101 C 2.123552 3.774690 2.490841 0.680333 C 1.504635 9.612958 3.137241 -0.090581 C 1.267306 10.105617 1.859670 0.052288 C 0.434328 12.155347 2.805580 0.190457 C 0.671657 11.662688 4.083151 -0.178179 C 1.206810 10.390216 4.248982 -0.057540 C 2.021175 8.240683 3.304763 0.704457 C 13.963632 15.764656 2.194715 -0.076344 C 13.648745 15.003937 3.314916 -0.068495 C 14.312646 13.805340 3.551817 -0.173049 C 15.292985 13.370015 2.668516 0.178546 C 14.942421 15.327025 1.309722 0.053413 C 13.141512 17.058690 1.951046 0.676774 N 0.217164 22.899271 9.582630 -0.312763 N 15.122356 12.953912 9.547095 -0.298670 N 8.242917 22.240734 10.054739 -0.273601 N 6.657622 -0.948751 10.110580 -0.280612 N 7.023698 10.144102 10.154575 -0.264898 N 7.659677 12.894195 10.009051 -0.277890 N 7.973014 -1.073931 15.799578 -0.312763 N 7.366506 8.871428 15.835113 -0.298670 N 0.487067 -0.415393 15.327469 -0.273601 N 14.413472 22.774092 15.271628 -0.280612 N 14.779548 11.681239 15.227633 -0.264898 N 15.415527 8.931146 15.373157 -0.277890 N 15.294536 0.160056 7.338842 -0.312768 N 0.389344 10.105415 7.374377 -0.298670 N 7.268783 0.818593 6.866733 -0.273601 N 8.854078 24.008078 6.810892 -0.280612 N 8.488002 12.915225 6.766897 -0.264898 N 7.852023 10.165132 6.912421 -0.277890 N 7.538686 24.133258 1.121894 -0.312768 N 8.145194 14.187899 1.086359 -0.298670 N 15.024633 23.474720 1.594003 -0.273601 N 1.098228 0.285235 1.649844 -0.280612 N 0.732152 11.378088 1.693839 -0.264898 N 0.096173 14.128181 1.548315 -0.277890 O 12.963128 16.452125 9.435413 -0.772292 O 11.241329 19.202135 12.178383 -0.612873 O 10.780632 16.236321 11.352616 -0.644519 O 13.707689 19.287679 10.349172 -0.701302 O 5.925469 3.322220 11.894103 -0.744410 O 5.458567 6.598255 12.885701 -0.679440 O 4.999421 2.838405 9.943057 -0.666849 O 10.788387 18.937663 10.036125 -0.773875 O 12.944514 19.230395 8.239065 -0.648165 O 12.420218 16.144680 7.377762 -0.627099 O 10.000393 16.254054 9.235739 -0.685628 O 5.591968 6.319539 10.753595 -0.743758 O 5.207278 5.373216 15.946795 -0.772292 O 3.485479 2.623206 13.203825 -0.612873 O 3.024781 5.589019 14.029592 -0.644519 O 5.951839 2.537661 15.033036 -0.701303 O 13.681319 18.503121 13.488105 -0.744410 O 13.214417 15.227086 12.496507 -0.679440 O 12.755271 18.986935 15.439151 -0.666849 O 3.032537 2.887677 15.346083 -0.773875 O 5.188664 5.062919 0.221671 -0.648165 O 4.664368 8.148633 1.082974 -0.627099 O 2.244543 5.571287 16.146469 -0.685628 O 13.347818 15.505802 14.628613 -0.743758 O 2.548572 6.607202 7.486059 -0.772292 O 4.270371 3.857192 4.743089 -0.612873 O 4.731068 6.823006 5.568856 -0.644519 O 1.804011 3.771648 6.572300 -0.701303 O 9.586231 19.737107 5.027369 -0.744410 O 10.053133 16.461072 4.035771 -0.679440 O 10.512279 20.220922 6.978415 -0.666849 O 4.723313 4.121664 6.885347 -0.773875 O 2.567186 3.828932 8.682407 -0.648165 O 3.091482 6.914647 9.543710 -0.627099 O 5.511307 6.805273 7.685733 -0.685628 O 9.919732 16.739788 6.167877 -0.743758 O 10.304422 17.686111 0.974677 -0.772292 O 12.026221 20.436121 3.717647 -0.612873 O 12.486918 17.470308 2.891880 -0.644519 O 9.559861 20.521666 1.888436 -0.701302 O 1.830381 4.556206 3.433367 -0.744410 O 2.297283 7.832241 4.424965 -0.679440 O 2.756429 4.072392 1.482321 -0.666849 O 12.479163 20.171650 1.575389 -0.773875 O 10.323036 17.996408 16.699801 -0.648165 O 10.847332 14.910694 15.838498 -0.627099 O 13.267157 17.488040 0.775003 -0.685628 O 2.163882 7.553525 2.292859 -0.743758 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 Sm 12.799324 17.437260 11.598485 2.103383 143.908287 0.29673454E+04 0.10022102E+06 17.962733 14.444074 2.442927 2.466077 0.999626 79.152559 185.578439 0.687817 0.263659 -1.342267 0.015376 -0.000049 -0.006217 0.016586 0.017942 -0.038765 0.026232 0.158704 -0.121206 -0.085335 -0.024950 0.110285 23.068481 14.723610 0.244411 2.251219 31.503794 0.872736 22.978040 0.000000 2 Sm 4.568661 5.045225 9.083785 2.126014 144.058213 0.28875913E+04 0.96796026E+05 17.935815 14.210834 2.422445 2.463586 0.999614 78.540198 183.022625 0.696706 0.262262 -1.345014 0.007885 0.004172 -0.008093 0.012044 0.026750 -0.066772 0.037537 0.189308 -0.109685 -0.114696 -0.024375 0.139071 23.245612 14.752582 0.107494 2.672397 31.484569 0.992524 23.499685 0.000000 3 Sm 5.043474 4.388081 13.783723 2.103383 143.908285 0.29673458E+04 0.10022104E+06 17.962733 14.444075 2.442927 2.466077 0.999626 79.152559 185.578442 0.687817 0.263659 -1.342267 0.015376 0.000049 0.006217 0.016586 -0.017942 0.038765 0.026232 0.158704 -0.121206 -0.085335 -0.024950 0.110285 23.068480 14.723610 -0.244407 -2.251221 31.503791 0.872739 22.978039 -0.000000 4 Sm 12.324511 16.780115 16.298423 2.126014 144.058215 0.28875912E+04 0.96796021E+05 17.935815 14.210833 2.422445 2.463586 0.999614 78.540198 183.022625 0.696706 0.262262 -1.345014 0.007885 -0.004172 0.008093 0.012044 -0.026750 0.066772 0.037537 0.189308 -0.109685 -0.114696 -0.024375 0.139071 23.245612 14.752583 -0.107490 -2.672397 31.484569 0.992525 23.499685 0.000000 5 Sm 2.712376 5.622067 5.322987 2.103383 143.908292 0.29673455E+04 0.10022103E+06 17.962734 14.444074 2.442927 2.466077 0.999626 79.152559 185.578440 0.687817 0.263659 -1.342267 -0.015376 0.000049 0.006217 0.016586 0.017942 -0.038765 0.026232 0.158704 -0.121206 -0.085335 -0.024950 0.110285 23.068482 14.723610 0.244411 2.251219 31.503795 0.872736 22.978041 -0.000000 6 Sm 10.943039 18.014102 7.837687 2.126014 144.058214 0.28875913E+04 0.96796027E+05 17.935815 14.210834 2.422445 2.463586 0.999614 78.540198 183.022625 0.696706 0.262262 -1.345014 -0.007885 -0.004172 0.008093 0.012044 0.026750 -0.066772 0.037537 0.189308 -0.109685 -0.114696 -0.024375 0.139071 23.245612 14.752582 0.107494 2.672396 31.484570 0.992524 23.499685 0.000000 7 Sm 10.468226 18.671246 3.137749 2.103383 143.908287 0.29673456E+04 0.10022103E+06 17.962733 14.444074 2.442927 2.466077 0.999626 79.152559 185.578442 0.687817 0.263659 -1.342267 -0.015376 -0.000049 -0.006217 0.016586 -0.017942 0.038765 0.026232 0.158704 -0.121206 -0.085335 -0.024950 0.110285 23.068481 14.723612 -0.244411 -2.251222 31.503793 0.872741 22.978037 0.000000 8 Sm 3.187189 6.279212 0.623049 2.126014 144.058217 0.28875912E+04 0.96796022E+05 17.935815 14.210833 2.422445 2.463586 0.999614 78.540198 183.022625 0.696706 0.262262 -1.345014 -0.007885 0.004172 -0.008093 0.012044 -0.026750 0.066772 0.037537 0.189308 -0.109685 -0.114696 -0.024375 0.139071 23.245612 14.752583 -0.107491 -2.672397 31.484569 0.992524 23.499685 0.000000 9 H -0.009307 21.098983 10.479468 0.107482 1.319926 0.94546078E+01 0.96030241E+02 1.939945 1.762007 -1.082481 2.373254 0.996210 3.505363 9.732440 0.489709 1.231412 -0.721346 0.016932 -0.028743 0.035126 0.048442 -0.004787 0.014252 -0.008153 -0.000061 0.002560 -0.014490 -0.004399 0.018889 2.027624 1.627046 -0.060643 0.265958 1.961503 -0.503041 2.494325 -0.000000 10 H 13.907790 23.782566 7.044409 0.121701 1.207039 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2.436888 0.568462 12.327292 0.121219 0.973486 0.67675968E+01 0.63729910E+02 1.625148 1.521906 -0.828845 2.495326 0.999433 3.325209 9.123007 0.506787 1.283430 -0.708280 0.021073 0.009501 -0.033703 0.040868 0.004057 -0.009808 0.002335 -0.002562 0.033927 -0.013564 -0.002031 0.015595 1.685902 1.595523 0.249478 -0.343772 1.457977 -0.160806 2.004206 -0.000000 36 H 13.276464 21.290983 16.041555 0.109911 1.218741 0.87257405E+01 0.87989964E+02 1.928435 1.759707 -1.130077 2.355299 0.995716 3.620157 10.443962 0.456421 1.330791 -0.698458 -0.024742 -0.009182 0.037663 0.045989 -0.000018 -0.013306 0.004010 0.000720 0.017613 -0.012911 -0.003244 0.016155 2.034263 1.969313 0.281801 -0.511956 1.719599 -0.285495 2.413878 0.000000 37 H 0.398651 22.464392 12.406823 0.119766 1.178791 0.84859557E+01 0.84273025E+02 1.811267 1.676026 -1.322731 2.256358 0.993540 3.584661 9.987287 0.496851 1.241343 -0.716659 0.021926 0.005151 -0.026886 0.035073 0.000261 -0.009424 0.006820 0.000396 -0.009138 -0.012694 0.001706 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11.464594 8.874942 -0.072646 1.956455 0.998236 32.437391 90.619946 0.625498 0.367298 -1.129323 -0.025322 -0.066001 -0.085897 0.111246 -0.094763 0.060888 -0.000953 0.030338 -0.021734 -0.108865 -0.009356 0.118221 14.436674 8.710111 3.092459 2.068876 17.556407 7.454591 17.043504 0.000000 286 O 12.026221 20.436121 3.717647 -0.612873 36.552130 0.54703685E+03 0.13228605E+05 8.785716 7.287217 0.338475 2.152421 0.996802 28.215773 74.773786 0.695778 0.364031 -1.133236 0.041283 0.058717 0.010709 0.072571 -0.060135 -0.023085 -0.034288 0.065983 0.022527 -0.089843 0.024879 0.064964 10.146357 9.094172 2.820011 -3.715999 9.055810 -1.682154 12.289090 0.000000 287 O 12.486918 17.470308 2.891880 -0.644519 38.831054 0.57672862E+03 0.14161619E+05 9.193046 7.522883 0.146743 2.075714 0.997133 29.045503 78.093558 0.677854 0.367984 -1.127827 0.074643 -0.041449 -0.012273 0.086256 0.078446 0.004805 0.034877 0.037879 -0.041606 -0.082911 -0.010896 0.093807 10.771356 10.152701 -3.977649 -3.657562 11.398307 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0.131257 0.042127 -0.086383 0.014487 0.071896 13.158493 7.807881 -2.776235 3.120407 12.501178 -5.664244 19.166420 0.000000 291 O 2.756429 4.072392 1.482321 -0.666849 48.263048 0.64855059E+03 0.16336511E+05 10.560237 7.928664 0.291477 2.119411 0.995922 29.319827 78.846562 0.668965 0.363486 -1.135656 0.005897 -0.094844 0.025160 0.098302 -0.034169 0.003802 -0.020116 0.138554 0.060144 -0.090455 0.021759 0.068696 13.156769 9.985841 3.424466 -5.280162 12.031695 -4.805702 17.452770 0.000000 292 O 12.479163 20.171650 1.575389 -0.773875 55.595077 0.86457746E+03 0.23448680E+05 11.654240 9.206474 -0.097700 1.945209 0.998245 32.801835 92.141801 0.614296 0.367633 -1.130137 0.029614 0.065160 0.077342 0.105379 -0.094205 0.055467 -0.004665 0.022652 -0.024869 -0.103704 -0.012076 0.115780 14.483768 9.128428 2.945610 2.385880 16.600209 6.778545 17.722667 0.000000 293 O 10.323036 17.996408 16.699801 -0.648165 38.430354 0.56887258E+03 0.13923678E+05 9.117230 7.451356 0.152509 2.072193 0.997123 29.227298 78.506731 0.683723 0.366005 -1.129123 -0.078091 0.030546 0.022247 0.086754 0.071984 0.013909 0.049207 0.077392 -0.061132 -0.091055 -0.012671 0.103725 10.701469 9.424702 -3.906079 -3.205833 12.121503 3.095937 10.558203 0.000000 294 O 10.847332 14.910694 15.838498 -0.627099 35.480701 0.52145427E+03 0.12441493E+05 8.543900 7.052184 0.553840 2.220511 0.998250 28.013153 73.384570 0.717774 0.357653 -1.139936 -0.035978 -0.060471 0.000911 0.070370 -0.057668 -0.021544 -0.039192 0.086364 0.007741 -0.094014 0.023206 0.070808 9.863912 8.828977 2.950659 -3.332292 9.097675 -1.823121 11.665084 0.000000 295 O 13.267157 17.488040 0.775003 -0.685628 41.815111 0.63111044E+03 0.15811886E+05 9.590225 7.817223 0.164317 2.066692 0.996377 29.891258 80.543481 0.673282 0.363104 -1.134328 0.025111 -0.071347 0.043605 0.087306 0.070470 0.013143 0.027872 0.045381 0.091968 -0.091230 0.015729 0.075500 11.314563 7.183475 -1.965601 0.542399 11.435548 -4.080753 15.324666 0.000000 296 O 2.163882 7.553525 2.292859 -0.743758 50.817520 0.67375399E+03 0.17195238E+05 10.934866 8.075031 0.116157 2.025563 0.998156 31.224648 85.513429 0.661273 0.362926 -1.132041 -0.049915 0.093518 0.058034 0.120851 0.073418 -0.015036 0.033685 0.142768 -0.024605 -0.111471 0.004965 0.106507 13.765417 7.692823 -2.750402 -2.896834 15.028176 6.606260 18.575252 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000007 The total net atomic charge of the unit cell is 0.000002 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= 678408 The rms potential error without charges in kcal/mol is= 5.01497 The rms potential error with partial charges in kcal/mol is= 1.52049 The RRMSE value at monopole order= 0.30319 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.51552 The RRMSE value at monopole order with cloud penetration is= 0.30220 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64000 The RRMSE value at dipole order= 0.12762 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63748 The RRMSE value at dipole order with cloud penetration= 0.12712 ****************************************************** 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.