26 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.871900 0.000000 0.000000 }, { 3.935959 6.925360 0.000000 }, { 3.935949 1.851729 9.529607 }] Th 5.806158 3.120137 7.147205 2.256090 Th 9.937650 5.656952 2.382402 2.256090 C 2.418251 2.994420 0.416444 0.508102 C 4.453929 6.372269 0.115308 0.509881 C 6.354198 1.394125 4.348360 0.509769 C 4.453926 4.941636 4.649495 0.509537 C 13.325557 5.782669 9.113163 0.508102 C 11.289879 2.404820 9.414299 0.509881 C 9.389610 7.382964 5.181247 0.509769 C 11.289882 3.835453 4.880112 0.509537 O 9.409290 8.237435 8.940677 -0.527607 O 6.726540 3.788443 9.379039 -0.565611 O 4.155583 5.541138 1.010138 -0.541116 O 2.706363 3.364464 1.566667 -0.511861 O 5.473337 4.928198 5.353733 -0.526858 O 6.726540 2.451831 4.915371 -0.566183 O 12.027482 5.772767 3.754665 -0.541457 O 6.642309 1.024081 3.198136 -0.512686 O 6.334518 0.539654 0.588930 -0.527607 O 9.017268 4.988646 0.150568 -0.565611 O 11.588225 3.235951 8.519469 -0.541116 O 13.037445 5.412625 7.962940 -0.511861 O 10.270471 3.848891 4.175874 -0.526858 O 9.017268 6.325258 4.614236 -0.566183 O 3.716326 3.004322 5.774942 -0.541457 O 9.101499 7.753008 6.331471 -0.512686 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 5.806158 3.120137 7.147205 2.256090 299.241492 0.88084204E+04 0.39064975E+06 28.680733 24.963635 2.359605 2.221179 0.998101 129.088630 347.250737 0.520556 0.265307 -1.339665 0.084669 -0.000264 0.000719 0.084673 0.000320 0.000649 -0.138039 0.410507 -1.064148 -0.405217 0.022605 0.382612 32.251125 22.000654 0.000734 0.000925 29.625767 7.309700 45.126954 -0.000103 2 Th 9.937650 5.656952 2.382402 2.256090 299.241490 0.88084203E+04 0.39064974E+06 28.680733 24.963635 2.359605 2.221179 0.998101 129.088631 347.250738 0.520556 0.265307 -1.339665 -0.084669 0.000264 -0.000719 0.084673 0.000320 0.000649 -0.138039 0.410507 -1.064148 -0.405217 0.022605 0.382612 32.251124 22.000653 0.000734 0.000925 29.625766 7.309700 45.126953 -0.000099 3 C 2.418251 2.994420 0.416444 0.508102 23.325388 0.27112207E+03 0.56998361E+04 7.352778 5.770472 0.097095 2.081630 0.999492 22.839973 63.372235 0.632586 0.460563 -1.031264 0.096201 -0.100001 0.078605 0.159479 0.089557 -0.062088 -0.052915 0.112830 -0.189690 -0.100314 -0.065209 0.165523 8.158225 5.631386 -0.850011 1.883293 9.143806 2.520429 9.699482 -0.000024 4 C 4.453929 6.372269 0.115308 0.509881 22.819462 0.26243091E+03 0.54742973E+04 7.248789 5.680316 0.304448 2.156905 0.999668 22.542885 62.376619 0.636842 0.461064 -1.030619 0.102855 -0.111560 0.026220 0.153988 0.052284 0.084251 0.095715 -0.040575 0.098823 -0.095730 -0.067658 0.163387 8.058880 8.161555 0.016815 -2.841347 7.665097 -2.805989 8.349989 -0.000024 5 C 6.354198 1.394125 4.348360 0.509769 23.302295 0.27080160E+03 0.56914466E+04 7.348828 5.767669 0.101055 2.082978 0.999492 22.823606 63.318760 0.632636 0.460660 -1.031204 0.096406 0.100386 -0.079413 0.160243 -0.089610 0.062187 -0.053293 0.111872 -0.190258 -0.100605 -0.064986 0.165592 8.153714 5.628436 0.849411 -1.881994 9.138469 2.519058 9.694238 -0.000024 6 C 4.453926 4.941636 4.649495 0.509537 22.806826 0.26225303E+03 0.54694079E+04 7.244892 5.677466 0.303340 2.156912 0.999666 22.534829 62.338241 0.637186 0.460914 -1.030751 0.102701 0.110518 -0.026285 0.153143 -0.052227 -0.084049 0.095554 -0.041384 0.099654 -0.095648 -0.067574 0.163222 8.054451 8.156991 -0.016822 2.839584 7.660817 -2.804249 8.345544 -0.000024 7 C 13.325557 5.782669 9.113163 0.508102 23.325390 0.27112209E+03 0.56998367E+04 7.352777 5.770472 0.097095 2.081630 0.999492 22.839974 63.372236 0.632586 0.460563 -1.031264 -0.096201 0.100001 -0.078605 0.159479 0.089557 -0.062088 -0.052915 0.112830 -0.189690 -0.100314 -0.065209 0.165523 8.158225 5.631386 -0.850012 1.883293 9.143806 2.520429 9.699482 -0.000024 8 C 11.289879 2.404820 9.414299 0.509881 22.819462 0.26243091E+03 0.54742974E+04 7.248790 5.680316 0.304448 2.156905 0.999668 22.542885 62.376621 0.636842 0.461064 -1.030619 -0.102855 0.111560 -0.026220 0.153988 0.052284 0.084251 0.095715 -0.040575 0.098823 -0.095730 -0.067658 0.163387 8.058881 8.161555 0.016815 -2.841347 7.665097 -2.805989 8.349989 -0.000024 9 C 9.389610 7.382964 5.181247 0.509769 23.302295 0.27080160E+03 0.56914466E+04 7.348828 5.767669 0.101055 2.082978 0.999492 22.823606 63.318760 0.632636 0.460660 -1.031204 -0.096406 -0.100386 0.079413 0.160243 -0.089610 0.062187 -0.053293 0.111872 -0.190258 -0.100605 -0.064986 0.165592 8.153714 5.628436 0.849411 -1.881994 9.138469 2.519058 9.694238 -0.000024 10 C 11.289882 3.835453 4.880112 0.509537 22.806827 0.26225305E+03 0.54694083E+04 7.244891 5.677466 0.303340 2.156912 0.999666 22.534830 62.338241 0.637186 0.460914 -1.030751 -0.102701 -0.110518 0.026285 0.153143 -0.052227 -0.084049 0.095554 -0.041384 0.099654 -0.095648 -0.067574 0.163222 8.054450 8.156990 -0.016822 2.839584 7.660817 -2.804248 8.345544 -0.000024 11 O 9.409290 8.237435 8.940677 -0.527607 32.926947 0.49656799E+03 0.11689334E+05 8.089117 6.891970 0.350980 2.168499 0.997823 26.996206 69.963658 0.725364 0.358707 -1.140505 -0.027445 -0.066688 0.059837 0.093707 0.072348 -0.013889 0.040021 0.024334 0.138494 -0.106762 0.038326 0.068437 8.755071 10.315227 0.397010 -3.806180 6.437729 -0.850555 9.512258 0.000025 12 O 6.726540 3.788443 9.379039 -0.565611 32.834010 0.50143344E+03 0.11815039E+05 8.010198 6.862715 0.526066 2.213459 0.998857 27.364803 70.607585 0.738031 0.352217 -1.147433 0.026323 0.025493 0.111829 0.117679 0.046187 -0.051156 0.050915 -0.019146 -0.032822 -0.099897 0.043685 0.056213 8.658366 6.421876 -0.817502 0.180156 11.654115 3.526500 7.899107 0.000022 13 O 4.155583 5.541138 1.010138 -0.541116 34.532987 0.51145286E+03 0.12132320E+05 8.387743 7.009409 0.379855 2.177006 0.997855 27.183739 70.784155 0.716769 0.360237 -1.138975 0.084191 -0.000530 -0.045992 0.095935 0.071800 -0.008119 0.011941 -0.043624 0.153555 -0.101848 0.045961 0.055887 9.291486 7.064700 1.976311 -2.353331 9.775522 -4.344431 11.034235 0.000024 14 O 2.706363 3.364464 1.566667 -0.511861 33.862276 0.48355165E+03 0.11307062E+05 8.267234 6.801022 0.363100 2.178272 0.998219 26.657348 68.844408 0.730235 0.358704 -1.140559 0.047331 -0.078618 -0.033596 0.097723 0.073470 -0.038868 0.036583 0.024652 0.054616 -0.106239 0.039617 0.066622 9.207539 6.013844 1.022463 2.437322 8.032618 3.327202 13.576156 0.000028 15 O 5.473337 4.928198 5.353733 -0.526858 32.922537 0.49648524E+03 0.11687138E+05 8.089527 6.892354 0.350728 2.168254 0.997781 26.990918 69.953882 0.725177 0.358806 -1.140402 -0.028083 0.067204 -0.060308 0.094562 -0.073179 0.014528 0.039379 0.025449 0.139738 -0.107754 0.039811 0.067943 8.755541 10.315382 -0.397154 3.806392 6.438137 -0.850917 9.513105 0.000025 16 O 6.726540 2.451831 4.915371 -0.566183 32.832367 0.50142712E+03 0.11814565E+05 8.008890 6.861785 0.527993 2.214045 0.998837 27.368285 70.609991 0.738242 0.352126 -1.147535 0.026563 -0.024531 -0.110570 0.116332 -0.046647 0.050731 0.050741 -0.018916 -0.032806 -0.099740 0.043371 0.056369 8.656862 6.420889 0.817199 -0.180207 11.651616 3.525833 7.898080 0.000022 17 O 12.027482 5.772767 3.754665 -0.541457 34.563313 0.51201865E+03 0.12149243E+05 8.392917 7.013625 0.377274 2.176106 0.997868 27.195706 70.828269 0.716493 0.360272 -1.138934 0.084208 0.001129 0.045859 0.095893 -0.071666 0.007553 0.012246 -0.043126 0.154094 -0.101691 0.045282 0.056409 9.297310 7.069312 -1.977628 2.355375 9.781260 -4.347315 11.041357 0.000024 18 O 6.642309 1.024081 3.198136 -0.512686 33.874293 0.48378647E+03 0.11313829E+05 8.268883 6.802444 0.364503 2.178704 0.998203 26.663012 68.861012 0.730201 0.358680 -1.140588 0.047665 0.078307 0.032479 0.097257 -0.073001 0.038948 0.036190 0.024058 0.053008 -0.105493 0.039034 0.066459 9.209371 6.014976 -1.022707 -2.437675 8.034609 3.327972 13.578528 0.000028 19 O 6.334518 0.539654 0.588930 -0.527607 32.926946 0.49656799E+03 0.11689334E+05 8.089117 6.891970 0.350980 2.168499 0.997823 26.996206 69.963658 0.725364 0.358707 -1.140505 0.027445 0.066688 -0.059837 0.093707 0.072348 -0.013889 0.040021 0.024334 0.138493 -0.106762 0.038326 0.068437 8.755071 10.315227 0.397010 -3.806180 6.437729 -0.850555 9.512258 0.000025 20 O 9.017268 4.988646 0.150568 -0.565611 32.834010 0.50143344E+03 0.11815039E+05 8.010198 6.862715 0.526066 2.213459 0.998857 27.364804 70.607586 0.738031 0.352217 -1.147433 -0.026323 -0.025493 -0.111829 0.117679 0.046187 -0.051156 0.050915 -0.019146 -0.032821 -0.099897 0.043685 0.056213 8.658366 6.421875 -0.817502 0.180156 11.654115 3.526500 7.899107 0.000022 21 O 11.588225 3.235951 8.519469 -0.541116 34.532988 0.51145288E+03 0.12132320E+05 8.387743 7.009409 0.379856 2.177006 0.997855 27.183740 70.784157 0.716769 0.360237 -1.138975 -0.084191 0.000530 0.045992 0.095935 0.071800 -0.008119 0.011941 -0.043624 0.153555 -0.101848 0.045961 0.055887 9.291486 7.064700 1.976311 -2.353331 9.775522 -4.344431 11.034235 0.000024 22 O 13.037445 5.412625 7.962940 -0.511861 33.862276 0.48355164E+03 0.11307061E+05 8.267234 6.801022 0.363100 2.178272 0.998219 26.657348 68.844408 0.730235 0.358704 -1.140559 -0.047331 0.078618 0.033596 0.097723 0.073470 -0.038868 0.036583 0.024652 0.054616 -0.106239 0.039617 0.066622 9.207539 6.013844 1.022463 2.437322 8.032618 3.327202 13.576156 0.000028 23 O 10.270471 3.848891 4.175874 -0.526858 32.922538 0.49648525E+03 0.11687138E+05 8.089527 6.892354 0.350728 2.168254 0.997781 26.990918 69.953883 0.725177 0.358806 -1.140402 0.028083 -0.067204 0.060308 0.094562 -0.073179 0.014528 0.039379 0.025449 0.139738 -0.107754 0.039811 0.067943 8.755542 10.315382 -0.397154 3.806393 6.438138 -0.850917 9.513105 0.000025 24 O 9.017268 6.325258 4.614236 -0.566183 32.832368 0.50142714E+03 0.11814566E+05 8.008891 6.861785 0.527993 2.214045 0.998837 27.368285 70.609992 0.738242 0.352126 -1.147535 -0.026563 0.024531 0.110570 0.116332 -0.046647 0.050731 0.050741 -0.018916 -0.032806 -0.099740 0.043371 0.056369 8.656862 6.420889 0.817199 -0.180207 11.651616 3.525833 7.898081 0.000021 25 O 3.716326 3.004322 5.774942 -0.541457 34.563315 0.51201868E+03 0.12149244E+05 8.392918 7.013626 0.377274 2.176106 0.997868 27.195707 70.828272 0.716493 0.360272 -1.138934 -0.084208 -0.001128 -0.045859 0.095893 -0.071666 0.007553 0.012246 -0.043126 0.154094 -0.101691 0.045282 0.056409 9.297310 7.069312 -1.977628 2.355375 9.781260 -4.347315 11.041357 0.000024 26 O 9.101499 7.753008 6.331471 -0.512686 33.874292 0.48378644E+03 0.11313829E+05 8.268883 6.802443 0.364503 2.178704 0.998203 26.663012 68.861010 0.730202 0.358680 -1.140588 -0.047665 -0.078307 -0.032479 0.097257 -0.073000 0.038948 0.036190 0.024058 0.053008 -0.105493 0.039034 0.066459 9.209370 6.014976 -1.022707 -2.437675 8.034608 3.327972 13.578528 0.000028 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 The total net atomic charge of the unit cell is 0.000000 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= 8232 The rms potential error without charges in kcal/mol is= 13.07188 The rms potential error with partial charges in kcal/mol is= 1.26449 The RRMSE value at monopole order= 0.09673 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.26466 The RRMSE value at monopole order with cloud penetration is= 0.09675 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67669 The RRMSE value at dipole order= 0.05177 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65859 The RRMSE value at dipole order with cloud penetration= 0.05038 ****************************************************** 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.