124 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.660200 0.000000 0.000000 }, { 0.000000 11.694100 0.000000 }, { 0.000000 0.000000 22.788000 }] Th 5.108373 4.725937 19.643484 2.145307 Th 4.881927 6.968163 8.249484 2.145307 Th 1.551827 10.572987 14.538516 2.145309 Th 1.778273 1.121113 3.144516 2.145310 H 5.005806 11.349124 0.697313 0.126007 H 4.947863 1.144852 19.800493 0.085733 H 1.403970 5.486872 17.665258 0.085282 H 2.655422 4.881117 15.862727 0.126855 H 4.915894 11.025197 21.165494 0.124242 H 1.927462 3.270840 14.463544 0.125141 H 4.984494 0.344976 12.091313 0.126007 H 5.042437 10.549248 8.406493 0.085733 H 1.926130 6.207228 6.271258 0.085282 H 0.674678 6.812983 4.468727 0.126856 H 5.074406 0.668903 9.771494 0.124241 H 1.402638 8.423260 3.069544 0.125142 H 1.654394 5.502074 10.696687 0.126007 H 1.712337 6.991902 14.381507 0.085734 H 5.256230 11.333922 16.516742 0.085282 H 4.004778 10.728167 18.319273 0.126856 H 1.744306 5.178147 13.016506 0.124238 H 4.732738 9.117890 19.718456 0.125138 H 1.675706 6.192026 22.090687 0.126007 H 1.617763 4.702198 2.987507 0.085734 H 4.734070 0.360178 5.122742 0.085282 H 5.985522 0.965933 6.925273 0.126856 H 1.585794 6.515953 1.622506 0.124239 H 5.257562 2.576210 8.324456 0.125138 C 5.021791 2.710692 22.489477 0.064237 C 5.101713 4.143220 0.123055 0.557645 C 5.068412 1.660562 0.612997 -0.097131 C 5.061752 1.818433 2.096496 0.708298 C 5.008470 0.382397 0.120776 -0.030796 C 4.961849 1.279335 20.721128 0.116702 C 1.090275 4.808614 17.113788 0.107974 C 1.844875 4.457791 16.022243 -0.100482 C 4.955189 0.188275 21.525545 -0.076173 C 4.815325 2.625325 17.002127 0.571086 C 6.107403 3.288381 16.571434 0.052184 C 0.153185 2.887273 15.447985 -0.058332 C 1.418623 3.518755 15.197317 -0.057238 C 6.305211 1.867548 14.470380 0.618978 C 4.968509 8.983408 11.095477 0.064237 C 4.888587 7.550880 11.517055 0.557645 C 4.921888 10.033538 12.006997 -0.097131 C 4.928548 9.875667 13.490496 0.708299 C 4.981830 11.311703 11.514776 -0.030796 C 5.028451 10.414765 9.327128 0.116701 C 2.239825 6.885486 5.719788 0.107974 C 1.485225 7.236309 4.628243 -0.100482 C 5.035111 11.505825 10.131545 -0.076173 C 5.174975 9.068775 5.608127 0.571086 C 3.882897 8.405719 5.177434 0.052184 C 3.176915 8.806827 4.053985 -0.058332 C 1.911477 8.175345 3.803317 -0.057238 C 3.685089 9.826552 3.076380 0.618979 C 1.638409 8.557742 11.692523 0.064237 C 1.558487 9.990270 11.270945 0.557644 C 1.591788 7.507612 10.781003 -0.097132 C 1.598448 7.665483 9.297504 0.708298 C 1.651730 6.229447 11.273224 -0.030796 C 1.698351 7.126385 13.460872 0.116701 C 5.569925 10.655664 17.068212 0.107974 C 4.815325 10.304841 18.159757 -0.100483 C 1.705011 6.035325 12.656455 -0.076171 C 1.844875 8.472375 17.179873 0.571086 C 0.552797 9.135431 17.610566 0.052184 C 6.507015 8.734323 18.734015 -0.058332 C 5.241577 9.365805 18.984683 -0.057237 C 0.354989 7.714598 19.711620 0.618978 C 1.691691 3.136358 0.298523 0.064237 C 1.771613 1.703830 22.664945 0.557644 C 1.738312 4.186488 22.175003 -0.097131 C 1.731652 4.028617 20.691504 0.708298 C 1.678370 5.464653 22.667224 -0.030796 C 1.631749 4.567715 2.066872 0.116701 C 4.420375 1.038436 5.674212 0.107974 C 5.174975 1.389259 6.765757 -0.100483 C 1.625089 5.658775 1.262455 -0.076172 C 1.485225 3.221725 5.785873 0.571086 C 2.777303 2.558669 6.216566 0.052184 C 3.483285 2.959777 7.340015 -0.058333 C 4.748723 2.328295 7.590683 -0.057237 C 2.975111 3.979502 8.317620 0.618979 N 4.988490 2.531773 21.170052 -0.289353 N 6.590268 4.226248 17.423705 -0.321725 N 5.001810 9.162327 9.776052 -0.289353 N 3.400032 7.467852 6.029705 -0.321725 N 1.671710 8.378823 13.011948 -0.289353 N 0.069932 10.073298 16.758295 -0.321726 N 1.658390 3.315277 1.617948 -0.289353 N 3.260168 1.620802 5.364295 -0.321726 O 5.131018 5.003905 21.965353 -0.624987 O 5.154329 4.421539 1.317146 -0.478284 O 4.258532 1.868717 16.243286 -0.506299 O 4.460336 2.938727 18.212170 -0.630534 O 3.923524 1.971625 2.659360 -0.594899 O 0.040627 0.675919 14.561532 -0.644600 O 6.112066 1.687459 2.727724 -0.583636 O 5.518642 2.261639 13.556581 -0.521201 O 4.859282 6.690195 10.571353 -0.624987 O 4.835971 7.272561 12.711146 -0.478284 O 5.731768 9.825383 4.849286 -0.506299 O 5.529964 8.755373 6.818170 -0.630534 O 6.066776 9.722475 14.053360 -0.594899 O 3.289473 11.018181 3.167532 -0.644600 O 3.878234 10.006641 14.121724 -0.583636 O 4.471658 9.432461 2.162581 -0.521201 O 1.529182 10.850955 12.216647 -0.624987 O 1.505871 10.268589 10.076854 -0.478284 O 2.401668 7.715767 17.938714 -0.506299 O 2.199864 8.785777 15.969830 -0.630534 O 2.736676 7.818675 8.734640 -0.594899 O 6.619573 6.522969 19.620468 -0.644600 O 0.548134 7.534509 8.666276 -0.583636 O 1.141558 8.108689 20.625419 -0.521202 O 1.800918 0.843145 0.822647 -0.624987 O 1.824229 1.425511 21.470854 -0.478284 O 0.928432 3.978333 6.544714 -0.506299 O 1.130236 2.908323 4.575830 -0.630534 O 0.593424 3.875425 20.128640 -0.594899 O 3.370727 5.171131 8.226468 -0.644600 O 2.781966 4.159591 20.060276 -0.583636 O 2.188542 3.585411 9.231419 -0.521201 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 Th 5.108373 4.725937 19.643484 2.145307 350.732265 0.10186594E+05 0.46945564E+06 31.617082 26.827957 2.389832 2.191393 0.999342 135.308464 373.539188 0.501606 0.264958 -1.337352 -0.049731 0.086939 0.010228 0.100679 -0.210187 0.169029 0.064742 -0.039655 -0.685371 -0.348059 0.013968 0.334091 35.422762 41.934866 6.022528 -2.758814 28.765372 -4.375415 35.568047 0.000267 2 Th 4.881927 6.968163 8.249484 2.145307 350.732173 0.10186590E+05 0.46945543E+06 31.617077 26.827952 2.389832 2.191393 0.999342 135.308443 373.539108 0.501606 0.264958 -1.337352 0.049732 -0.086939 0.010229 0.100679 -0.210187 -0.169029 -0.064742 -0.039656 -0.685372 -0.348059 0.013968 0.334091 35.422756 41.934860 6.022528 2.758814 28.765370 4.375414 35.568038 0.000274 3 Th 1.551827 10.572987 14.538516 2.145309 350.731990 0.10186583E+05 0.46945502E+06 31.617063 26.827941 2.389835 2.191394 0.999342 135.308423 373.538997 0.501607 0.264958 -1.337352 0.049731 0.086940 -0.010229 0.100679 0.210186 0.169029 -0.064741 -0.039655 -0.685370 -0.348059 0.013968 0.334090 35.422741 41.934838 -6.022525 -2.758814 28.765356 4.375411 35.568029 0.000271 4 Th 1.778273 1.121113 3.144516 2.145310 350.731797 0.10186576E+05 0.46945460E+06 31.617053 26.827933 2.389832 2.191394 0.999342 135.308373 373.538824 0.501607 0.264958 -1.337352 -0.049732 -0.086939 -0.010229 0.100679 0.210187 -0.169029 0.064740 -0.039655 -0.685369 -0.348058 0.013967 0.334090 35.422731 41.934828 -6.022523 2.758812 28.765349 -4.375410 35.568014 0.000282 5 H 5.005806 11.349124 0.697313 0.126007 0.983268 0.70198133E+01 0.67272770E+02 1.683729 1.587864 -1.023166 2.399872 0.998034 3.511454 9.987869 0.474526 1.346890 -0.693957 -0.001668 -0.031505 0.019260 0.036963 -0.003273 0.002026 0.004790 -0.011458 0.009937 -0.009156 0.000585 0.008571 1.719316 1.328860 0.061730 -0.060374 1.982536 -0.497866 1.846553 0.000001 6 H 4.947863 1.144852 19.800493 0.085733 1.076564 0.75914492E+01 0.73883930E+02 1.756178 1.624142 -0.986361 2.395189 0.997853 3.657482 10.343859 0.482977 1.303031 -0.702612 -0.002185 -0.006770 -0.042512 0.043103 0.002477 -0.001893 0.005108 -0.003740 0.033142 -0.009478 -0.003228 0.012706 1.816015 1.323607 -0.002309 0.001360 1.526673 0.200946 2.597766 0.000000 7 H 1.403970 5.486872 17.665258 0.085282 1.090535 0.77727576E+01 0.77018922E+02 1.841848 1.694828 -1.392266 2.202822 0.992930 4.033523 11.972407 0.446043 1.385821 -0.683586 0.015673 0.031626 0.026493 0.044133 0.006391 -0.001310 0.008806 -0.004229 0.013555 -0.011791 -0.000073 0.011864 1.906218 1.557373 0.280465 0.166352 2.230720 0.507951 1.930561 -0.000000 8 H 2.655422 4.881117 15.862727 0.126855 0.998598 0.70476516E+01 0.66631810E+02 1.622872 1.533090 -0.704760 2.555806 0.999900 3.186378 8.585104 0.518020 1.250610 -0.717285 0.033089 0.014081 -0.011147 0.037649 0.009938 -0.010334 0.005444 0.010997 -0.007000 -0.017364 0.002095 0.015269 1.660494 2.010448 0.331356 -0.120864 1.566632 -0.112660 1.404402 0.000000 9 H 4.915894 11.025197 21.165494 0.124242 0.939642 0.63080942E+01 0.58031957E+02 1.552202 1.443079 -0.742397 2.531158 0.999892 3.175834 8.451274 0.537803 1.237980 -0.718829 -0.003892 -0.036047 -0.007732 0.037072 0.002697 0.002934 -0.002097 -0.027326 0.003162 -0.015064 0.001399 0.013664 1.605831 1.194909 0.012201 -0.006735 2.077907 0.461494 1.544677 0.000002 10 H 1.927462 3.270840 14.463544 0.125141 0.997629 0.71706603E+01 0.68241068E+02 1.637848 1.560346 -0.746586 2.542992 0.999774 3.208225 8.735926 0.505482 1.273251 -0.712480 0.026327 -0.008410 -0.032667 0.042790 0.004853 -0.009150 0.010526 0.009008 0.019001 -0.017490 0.002497 0.014993 1.655434 1.614850 -0.090695 -0.330927 1.490330 0.132765 1.861122 0.000001 11 H 4.984494 0.344976 12.091313 0.126007 0.983269 0.70198232E+01 0.67272897E+02 1.683731 1.587866 -1.023168 2.399871 0.998034 3.511457 9.987884 0.474526 1.346891 -0.693957 0.001668 0.031505 0.019260 0.036963 -0.003273 -0.002026 -0.004790 -0.011458 0.009937 -0.009156 0.000585 0.008571 1.719318 1.328861 0.061730 0.060374 1.982539 0.497867 1.846555 0.000001 12 H 5.042437 10.549248 8.406493 0.085733 1.076564 0.75914487E+01 0.73883922E+02 1.756177 1.624142 -0.986361 2.395189 0.997853 3.657482 10.343858 0.482977 1.303030 -0.702612 0.002185 0.006770 -0.042512 0.043103 0.002477 0.001893 -0.005108 -0.003740 0.033142 -0.009478 -0.003228 0.012706 1.816015 1.323607 -0.002309 -0.001360 1.526673 -0.200946 2.597765 0.000000 13 H 1.926130 6.207228 6.271258 0.085282 1.090536 0.77727648E+01 0.77019011E+02 1.841849 1.694828 -1.392267 2.202821 0.992930 4.033525 11.972414 0.446043 1.385821 -0.683586 -0.015674 -0.031626 0.026493 0.044133 0.006391 0.001310 -0.008807 -0.004229 0.013555 -0.011791 -0.000073 0.011864 1.906219 1.557373 0.280465 -0.166352 2.230721 -0.507951 1.930562 -0.000000 14 H 0.674678 6.812983 4.468727 0.126856 0.998599 0.70476557E+01 0.66631858E+02 1.622872 1.533090 -0.704759 2.555806 0.999900 3.186379 8.585107 0.518021 1.250610 -0.717285 -0.033089 -0.014081 -0.011147 0.037649 0.009938 0.010334 -0.005444 0.010997 -0.007000 -0.017364 0.002095 0.015269 1.660494 2.010448 0.331356 0.120864 1.566632 0.112660 1.404402 0.000000 15 H 5.074406 0.668903 9.771494 0.124241 0.939643 0.63081068E+01 0.58032107E+02 1.552204 1.443081 -0.742397 2.531158 0.999892 3.175838 8.451289 0.537803 1.237981 -0.718828 0.003892 0.036047 -0.007732 0.037072 0.002697 -0.002934 0.002097 -0.027326 0.003162 -0.015064 0.001399 0.013665 1.605833 1.194910 0.012201 0.006735 2.077911 -0.461495 1.544679 0.000002 16 H 1.402638 8.423260 3.069544 0.125142 0.997629 0.71706568E+01 0.68241026E+02 1.637847 1.560345 -0.746586 2.542992 0.999774 3.208224 8.735922 0.505482 1.273250 -0.712480 -0.026327 0.008410 -0.032667 0.042790 0.004853 0.009150 -0.010526 0.009008 0.019001 -0.017490 0.002497 0.014993 1.655433 1.614849 -0.090695 0.330927 1.490330 -0.132765 1.861121 0.000001 17 H 1.654394 5.502074 10.696687 0.126007 0.983269 0.70198190E+01 0.67272845E+02 1.683731 1.587865 -1.023168 2.399871 0.998034 3.511456 9.987879 0.474526 1.346891 -0.693957 0.001668 -0.031505 -0.019260 0.036963 0.003273 0.002026 -0.004790 -0.011458 0.009937 -0.009156 0.000585 0.008571 1.719318 1.328861 -0.061730 -0.060374 1.982537 0.497867 1.846554 0.000001 18 H 1.712337 6.991902 14.381507 0.085734 1.076563 0.75914354E+01 0.73883757E+02 1.756175 1.624140 -0.986359 2.395190 0.997853 3.657478 10.343843 0.482977 1.303030 -0.702612 0.002185 -0.006770 0.042512 0.043103 -0.002477 -0.001893 -0.005108 -0.003740 0.033142 -0.009478 -0.003228 0.012706 1.816013 1.323606 0.002309 0.001360 1.526671 -0.200945 2.597761 -0.000000 19 H 5.256230 11.333922 16.516742 0.085282 1.090536 0.77727648E+01 0.77019010E+02 1.841849 1.694828 -1.392267 2.202821 0.992930 4.033525 11.972414 0.446043 1.385821 -0.683586 -0.015674 0.031626 -0.026493 0.044133 -0.006391 -0.001310 -0.008807 -0.004229 0.013555 -0.011791 -0.000073 0.011864 1.906219 1.557373 -0.280465 0.166352 2.230721 -0.507951 1.930562 -0.000000 20 H 4.004778 10.728167 18.319273 0.126856 0.998598 0.70476506E+01 0.66631798E+02 1.622872 1.533089 -0.704760 2.555806 0.999900 3.186378 8.585104 0.518021 1.250610 -0.717285 -0.033089 0.014081 0.011147 0.037649 -0.009938 -0.010334 -0.005444 0.010998 -0.007000 -0.017364 0.002095 0.015269 1.660493 2.010447 -0.331356 -0.120864 1.566632 0.112660 1.404402 0.000000 21 H 1.744306 5.178147 13.016506 0.124238 0.939646 0.63081313E+01 0.58032391E+02 1.552209 1.443085 -0.742396 2.531158 0.999892 3.175844 8.451311 0.537802 1.237982 -0.718828 0.003892 -0.036047 0.007732 0.037072 -0.002697 0.002934 0.002097 -0.027326 0.003162 -0.015064 0.001399 0.013664 1.605838 1.194913 -0.012201 -0.006735 2.077918 -0.461497 1.544683 0.000002 22 H 4.732738 9.117890 19.718456 0.125138 0.997632 0.71706854E+01 0.68241378E+02 1.637853 1.560350 -0.746585 2.542992 0.999774 3.208230 8.735949 0.505480 1.273253 -0.712480 -0.026327 -0.008410 0.032667 0.042790 -0.004853 -0.009150 -0.010526 0.009008 0.019001 -0.017490 0.002497 0.014993 1.655439 1.614855 0.090695 -0.330929 1.490334 -0.132766 1.861128 0.000001 23 H 1.675706 6.192026 22.090687 0.126007 0.983268 0.70198132E+01 0.67272770E+02 1.683729 1.587864 -1.023167 2.399872 0.998034 3.511454 9.987869 0.474526 1.346890 -0.693957 -0.001668 0.031505 -0.019260 0.036963 0.003273 -0.002026 0.004790 -0.011458 0.009937 -0.009156 0.000585 0.008571 1.719316 1.328860 -0.061730 0.060374 1.982536 -0.497866 1.846553 0.000001 24 H 1.617763 4.702198 2.987507 0.085734 1.076563 0.75914383E+01 0.73883796E+02 1.756176 1.624141 -0.986359 2.395189 0.997853 3.657479 10.343848 0.482977 1.303030 -0.702612 -0.002185 0.006770 0.042512 0.043103 -0.002477 0.001893 0.005108 -0.003740 0.033142 -0.009478 -0.003228 0.012706 1.816014 1.323606 0.002309 -0.001360 1.526672 0.200945 2.597763 0.000000 25 H 4.734070 0.360178 5.122742 0.085282 1.090536 0.77727658E+01 0.77019020E+02 1.841849 1.694828 -1.392267 2.202822 0.992930 4.033525 11.972413 0.446043 1.385821 -0.683586 0.015674 -0.031626 -0.026493 0.044133 -0.006391 0.001310 0.008807 -0.004229 0.013555 -0.011791 -0.000073 0.011864 1.906219 1.557373 -0.280465 -0.166352 2.230721 0.507951 1.930562 -0.000000 26 H 5.985522 0.965933 6.925273 0.126856 0.998598 0.70476506E+01 0.66631798E+02 1.622872 1.533089 -0.704760 2.555806 0.999900 3.186378 8.585104 0.518021 1.250610 -0.717285 0.033089 -0.014081 0.011147 0.037649 -0.009938 0.010334 0.005444 0.010997 -0.007000 -0.017364 0.002095 0.015269 1.660493 2.010447 -0.331356 0.120864 1.566632 -0.112660 1.404402 0.000000 27 H 1.585794 6.515953 1.622506 0.124239 0.939645 0.63081199E+01 0.58032264E+02 1.552207 1.443084 -0.742396 2.531158 0.999892 3.175841 8.451303 0.537802 1.237982 -0.718828 -0.003892 0.036047 0.007732 0.037072 -0.002697 -0.002934 -0.002097 -0.027326 0.003162 -0.015064 0.001399 0.013665 1.605837 1.194912 -0.012201 0.006735 2.077916 0.461496 1.544682 0.000002 28 H 5.257562 2.576210 8.324456 0.125138 0.997631 0.71706804E+01 0.68241318E+02 1.637852 1.560350 -0.746585 2.542992 0.999774 3.208229 8.735945 0.505480 1.273253 -0.712480 0.026327 0.008410 0.032668 0.042790 -0.004853 0.009150 0.010526 0.009008 0.019001 -0.017490 0.002497 0.014993 1.655439 1.614854 0.090695 0.330928 1.490334 0.132765 1.861128 0.000001 29 C 5.021791 2.710692 22.489477 0.064237 28.937924 0.41932836E+03 0.98541018E+04 8.616771 7.223797 -0.323859 1.903379 0.998741 28.086568 83.025207 0.558515 0.466668 -1.025468 -0.005766 -0.068860 -0.049522 0.085014 -0.002410 -0.006190 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6.215836 0.631236 10.165789 -0.000021 106 O 3.289473 11.018181 3.167532 -0.644600 46.765811 0.66982902E+03 0.17010795E+05 10.300700 8.057032 0.197001 2.097336 0.994623 29.096793 78.590565 0.663633 0.363427 -1.135597 0.114015 -0.051706 -0.036373 0.130368 0.004390 0.057594 0.026348 -0.006833 -0.089400 -0.074364 0.013500 0.060864 11.903773 7.464219 -3.123546 0.208916 20.817546 -2.428199 7.429552 -0.000020 107 O 3.878234 10.006641 14.121724 -0.583636 42.539370 0.59557802E+03 0.14687256E+05 9.708364 7.603923 0.172315 2.111592 0.995045 27.794412 73.976845 0.682238 0.364056 -1.135113 0.062981 -0.061117 0.010022 0.088331 0.005286 -0.025586 -0.011267 -0.067056 -0.232328 -0.085285 0.011393 0.073892 11.213155 17.872565 0.005160 -4.905220 5.663733 0.612656 10.103166 -0.000015 108 O 4.471658 9.432461 2.162581 -0.521201 26.210162 0.40579731E+03 0.90445042E+04 6.736153 6.036324 0.982061 2.360412 0.999709 26.505603 65.932738 0.816137 0.336719 -1.163545 0.009545 0.032377 -0.009210 0.034989 -0.003196 0.004330 0.051916 0.147123 0.126546 -0.112238 0.051432 0.060807 6.988545 6.632872 -0.857038 -2.713105 6.079533 0.637249 8.253230 -0.000017 109 O 1.529182 10.850955 12.216647 -0.624987 35.996244 0.62256983E+03 0.15587471E+05 8.674288 7.810470 -0.093936 1.993680 0.996716 29.402962 79.912449 0.665765 0.367449 -1.127868 -0.014292 0.001626 -0.110429 0.111361 0.002099 -0.006807 0.057299 0.028043 0.068600 -0.063936 0.002698 0.061239 9.042418 6.902064 -0.297512 -0.312991 9.431700 3.819916 10.793490 -0.000026 110 O 1.505871 10.268589 10.076854 -0.478284 26.215156 0.44726763E+03 0.10272501E+05 6.903184 6.554883 0.639362 2.278629 0.996287 26.267936 67.572395 0.740293 0.360241 -1.137583 0.003099 0.004029 0.015373 0.016192 0.007711 0.000373 0.018677 0.203615 0.143984 -0.128072 0.049929 0.078143 6.913881 5.679231 -0.154990 0.277675 5.470587 -1.305365 9.591825 -0.000024 111 O 2.401668 7.715767 17.938714 -0.506299 31.287904 0.47639884E+03 0.11105297E+05 7.816535 6.764101 0.681026 2.279171 0.997999 26.709179 69.011672 0.729568 0.360148 -1.138705 -0.033349 0.028290 -0.008340 0.044520 0.081860 0.058664 -0.007770 -0.113938 0.050985 -0.129586 0.032075 0.097511 8.367484 7.911988 -1.774186 1.855172 8.857217 -3.042584 8.333248 -0.000019 112 O 2.199864 8.785777 15.969830 -0.630534 43.128246 0.64455975E+03 0.16209708E+05 9.758620 7.903068 0.116583 2.069470 0.996392 29.010209 77.931283 0.670247 0.363379 -1.135827 0.019745 -0.085828 0.043079 0.098041 0.045271 -0.009527 -0.006552 -0.019812 0.171407 -0.074994 0.014879 0.060115 10.932869 8.431723 0.491341 -2.967339 7.123227 -2.666537 17.243656 -0.000026 113 O 2.736676 7.818675 8.734640 -0.594899 42.030008 0.64416345E+03 0.16245783E+05 9.744264 8.001089 -0.140546 2.002090 0.994515 28.628542 77.771553 0.651671 0.372678 -1.125303 -0.068345 0.041715 -0.011296 0.080863 0.000448 -0.018551 -0.015409 -0.037190 -0.168148 -0.062939 0.013788 0.049152 11.016882 16.669019 0.256472 -4.425163 6.215836 0.631236 10.165790 -0.000021 114 O 6.619573 6.522969 19.620468 -0.644600 46.765802 0.66982892E+03 0.17010792E+05 10.300698 8.057031 0.197001 2.097336 0.994623 29.096791 78.590557 0.663633 0.363427 -1.135597 0.114014 0.051706 0.036373 0.130368 -0.004390 -0.057595 0.026348 -0.006833 -0.089401 -0.074364 0.013500 0.060864 11.903770 7.464219 3.123546 -0.208916 20.817540 -2.428198 7.429551 -0.000019 115 O 0.548134 7.534509 8.666276 -0.583636 42.539372 0.59557804E+03 0.14687256E+05 9.708364 7.603923 0.172314 2.111592 0.995045 27.794412 73.976846 0.682238 0.364056 -1.135113 0.062981 0.061117 -0.010022 0.088331 -0.005286 0.025586 -0.011267 -0.067056 -0.232328 -0.085285 0.011393 0.073892 11.213155 17.872565 -0.005160 4.905220 5.663734 0.612656 10.103166 -0.000015 116 O 1.141558 8.108689 20.625419 -0.521202 26.210166 0.40579740E+03 0.90445068E+04 6.736154 6.036325 0.982060 2.360412 0.999709 26.505602 65.932741 0.816137 0.336719 -1.163545 0.009545 -0.032377 0.009210 0.034989 0.003196 -0.004330 0.051916 0.147123 0.126546 -0.112238 0.051432 0.060806 6.988547 6.632874 0.857038 2.713106 6.079534 0.637249 8.253232 -0.000017 117 O 1.800918 0.843145 0.822647 -0.624987 35.996209 0.62256904E+03 0.15587446E+05 8.674281 7.810464 -0.093935 1.993680 0.996716 29.402950 79.912392 0.665765 0.367449 -1.127868 0.014292 -0.001626 -0.110429 0.111362 0.002099 0.006807 -0.057299 0.028042 0.068600 -0.063936 0.002697 0.061239 9.042411 6.902058 -0.297512 0.312991 9.431693 -3.819913 10.793481 -0.000026 118 O 1.824229 1.425511 21.470854 -0.478284 26.215149 0.44726749E+03 0.10272497E+05 6.903183 6.554882 0.639363 2.278629 0.996287 26.267936 67.572388 0.740293 0.360241 -1.137583 -0.003099 -0.004029 0.015374 0.016192 0.007711 -0.000373 -0.018677 0.203615 0.143983 -0.128072 0.049929 0.078143 6.913879 5.679229 -0.154990 -0.277675 5.470586 1.305365 9.591822 -0.000024 119 O 0.928432 3.978333 6.544714 -0.506299 31.287902 0.47639881E+03 0.11105296E+05 7.816535 6.764101 0.681026 2.279171 0.997999 26.709177 69.011668 0.729568 0.360148 -1.138705 0.033349 -0.028290 -0.008340 0.044520 0.081859 -0.058664 0.007770 -0.113937 0.050985 -0.129586 0.032075 0.097511 8.367484 7.911988 -1.774186 -1.855172 8.857217 3.042584 8.333248 -0.000019 120 O 1.130236 2.908323 4.575830 -0.630534 43.128252 0.64455985E+03 0.16209711E+05 9.758620 7.903068 0.116584 2.069471 0.996392 29.010212 77.931291 0.670247 0.363379 -1.135827 -0.019745 0.085827 0.043079 0.098041 0.045271 0.009526 0.006552 -0.019812 0.171406 -0.074994 0.014879 0.060115 10.932869 8.431724 0.491341 2.967339 7.123227 2.666537 17.243657 -0.000026 121 O 0.593424 3.875425 20.128640 -0.594899 42.030010 0.64416348E+03 0.16245784E+05 9.744264 8.001089 -0.140546 2.002090 0.994515 28.628543 77.771557 0.651671 0.372678 -1.125303 0.068345 -0.041715 -0.011296 0.080863 0.000448 0.018551 0.015409 -0.037190 -0.168148 -0.062939 0.013788 0.049152 11.016882 16.669020 0.256472 4.425164 6.215836 -0.631236 10.165790 -0.000021 122 O 3.370727 5.171131 8.226468 -0.644600 46.765812 0.66982905E+03 0.17010797E+05 10.300700 8.057032 0.197000 2.097336 0.994623 29.096793 78.590567 0.663633 0.363427 -1.135597 -0.114014 -0.051706 0.036373 0.130368 -0.004390 0.057595 -0.026348 -0.006833 -0.089401 -0.074364 0.013500 0.060864 11.903772 7.464220 3.123547 0.208916 20.817546 2.428199 7.429552 -0.000019 123 O 2.781966 4.159591 20.060276 -0.583636 42.539366 0.59557793E+03 0.14687253E+05 9.708363 7.603923 0.172314 2.111592 0.995045 27.794410 73.976840 0.682238 0.364056 -1.135113 -0.062981 -0.061117 -0.010022 0.088331 -0.005286 -0.025586 0.011267 -0.067056 -0.232328 -0.085285 0.011393 0.073892 11.213154 17.872564 -0.005160 -4.905219 5.663733 -0.612656 10.103165 -0.000015 124 O 2.188542 3.585411 9.231419 -0.521201 26.210183 0.40579772E+03 0.90445160E+04 6.736157 6.036328 0.982060 2.360411 0.999709 26.505610 65.932769 0.816137 0.336719 -1.163545 -0.009545 0.032377 0.009210 0.034989 0.003197 0.004330 -0.051916 0.147123 0.126546 -0.112238 0.051432 0.060806 6.988550 6.632876 0.857039 -2.713107 6.079537 -0.637249 8.253235 -0.000017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000152 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= 9360 The rms potential error without charges in kcal/mol is= 9.25142 The rms potential error with partial charges in kcal/mol is= 1.92437 The RRMSE value at monopole order= 0.20801 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.93451 The RRMSE value at monopole order with cloud penetration is= 0.20910 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.88683 The RRMSE value at dipole order= 0.09586 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.87242 The RRMSE value at dipole order with cloud penetration= 0.09430 ****************************************************** 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.