26 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.307000 0.000000 0.000000 }, { -3.036536 8.226470 0.000000 }, { -3.978366 -2.430984 7.935776 }] La 1.727172 6.380408 5.795656 2.050343 La -0.435074 -0.584922 2.140120 2.050338 C -0.719522 7.925409 0.853889 0.693626 C 3.637160 -0.091067 0.265055 -0.105590 C -3.639214 1.498269 7.062047 0.681508 C 0.844666 4.640142 0.318225 -0.075129 C 1.246703 5.146912 1.311784 -0.167141 C 1.715895 5.708262 2.578334 0.745535 C 2.011620 -2.129923 7.081887 0.693610 C 0.691474 -2.339917 7.670721 -0.105452 C 4.931312 4.297217 0.873729 0.681507 C 0.447432 1.155344 7.617551 -0.075130 C 0.045395 0.648574 6.623992 -0.167143 C -0.423797 0.087224 5.357442 0.745534 O -1.718279 7.985112 0.089674 -0.686732 O 2.206369 -0.536368 2.083935 -0.556473 O -3.732087 0.255355 7.190607 -0.680181 O -3.915320 2.163547 6.055791 -0.564776 O 1.004496 5.484036 3.573480 -0.612903 O 2.774974 6.364995 2.598967 -0.722142 O 3.010377 -2.189626 7.846102 -0.686733 O -0.914271 6.331854 5.851841 -0.556475 O 5.024185 5.540131 0.745169 -0.680182 O 5.207418 3.631939 1.879985 -0.564775 O 0.287602 0.311450 4.362296 -0.612901 O -1.482876 -0.569509 5.336809 -0.722143 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 1.727172 6.380408 5.795656 2.050343 176.717220 0.47113944E+04 0.18178211E+06 22.321290 19.920096 1.819929 2.186055 0.999507 97.275862 258.136420 0.502620 0.315838 -1.260718 0.019142 0.004805 0.007875 0.021249 -0.062413 -0.000574 -0.124896 -0.248229 -0.317075 -0.159428 -0.075895 0.235323 24.413656 25.848927 2.973660 -1.443588 19.956120 1.829456 27.435921 0.000073 2 La -0.435074 -0.584922 2.140120 2.050338 176.718696 0.47114383E+04 0.18178425E+06 22.321431 19.920203 1.819915 2.186049 0.999507 97.276108 258.137511 0.502618 0.315839 -1.260717 -0.019144 -0.004804 -0.007877 0.021251 -0.062415 -0.000567 -0.124901 -0.248241 -0.317096 -0.159432 -0.075903 0.235335 24.413825 25.849103 2.973684 -1.443618 19.956242 1.829455 27.436131 0.000036 3 C -0.719522 7.925409 0.853889 0.693626 24.118078 0.23149304E+03 0.47430547E+04 7.899788 5.558285 -0.323379 1.972442 0.998345 21.811502 62.493089 0.597325 0.500467 -0.996251 -0.020459 -0.008264 -0.004052 0.022434 -0.006718 0.016031 0.036111 -0.168975 -0.148983 -0.075720 -0.041473 0.117193 9.511215 14.056798 0.832012 -1.704610 5.120031 -1.574787 9.356818 0.000001 4 C 3.637160 -0.091067 0.265055 -0.105590 59.807331 0.51451618E+03 0.12587886E+05 13.053816 7.762274 0.192978 2.035678 0.999627 29.871409 86.954878 0.570088 0.439147 -1.052548 -0.072204 -0.011780 0.050445 0.088864 -0.030395 0.058510 0.018831 -0.162917 0.083804 -0.125203 0.049726 0.075477 17.168452 31.877429 4.120381 -10.001475 8.720828 -2.347097 10.907101 -0.000001 5 C -3.639214 1.498269 7.062047 0.681508 22.927652 0.23462409E+03 0.48231809E+04 7.602193 5.595830 -0.486114 1.916061 0.996680 22.107539 63.437892 0.595329 0.500481 -0.996285 -0.016344 -0.039206 0.001147 0.042492 -0.010554 -0.057467 0.007255 0.160217 -0.108711 -0.064282 -0.056004 0.120286 8.646148 5.320476 0.811168 2.062666 11.087971 1.126101 9.529997 0.000004 6 C 0.844666 4.640142 0.318225 -0.075129 53.712104 0.50068425E+03 0.12118069E+05 12.008875 7.548774 0.462035 2.114920 0.999789 29.344849 83.867108 0.592948 0.426796 -1.064302 -0.032948 -0.023108 -0.064721 0.076212 -0.057438 -0.030322 -0.085648 -0.040264 -0.237606 -0.137962 0.020103 0.117859 14.763669 9.275957 4.044493 6.325921 13.880134 10.178316 21.134914 0.000004 7 C 1.246703 5.146912 1.311784 -0.167141 57.443619 0.53473941E+03 0.13173782E+05 12.576636 7.832257 0.329798 2.070049 0.999684 30.426423 88.098893 0.577929 0.430193 -1.060840 0.024394 0.032548 0.070169 0.081106 -0.009838 -0.069475 -0.055654 0.103061 -0.212126 -0.125338 0.011251 0.114087 15.637973 9.865546 3.738941 7.010425 12.729999 9.870805 24.318373 -0.000002 8 C 1.715895 5.708262 2.578334 0.745535 22.742333 0.21868992E+03 0.44246701E+04 7.615684 5.432649 -0.516082 1.915283 0.997642 21.405642 61.271340 0.598175 0.506088 -0.991852 0.012791 0.005785 0.020570 0.024904 -0.069816 0.003516 -0.025147 -0.046023 -0.210106 -0.076478 -0.034841 0.111319 8.876765 8.513698 2.434872 0.273403 6.242500 1.935392 11.874098 -0.000001 9 C 2.011620 -2.129923 7.081887 0.693610 24.118763 0.23150049E+03 0.47432441E+04 7.899936 5.558374 -0.323391 1.972431 0.998345 21.811831 62.494213 0.597321 0.500466 -0.996251 0.020462 0.008265 0.004051 0.022437 -0.006719 0.016030 0.036110 -0.168975 -0.148985 -0.075719 -0.041474 0.117194 9.511428 14.057178 0.832048 -1.704705 5.120120 -1.574826 9.356986 0.000001 10 C 0.691474 -2.339917 7.670721 -0.105452 59.798815 0.51443273E+03 0.12585281E+05 13.052429 7.761496 0.193245 2.035790 0.999627 29.869115 86.945041 0.570136 0.439130 -1.052562 0.072199 0.011780 -0.050441 0.088858 -0.030393 0.058509 0.018829 -0.162908 0.083804 -0.125198 0.049726 0.075471 17.166584 31.873837 4.119916 -10.000376 8.719916 -2.346811 10.905999 0.000006 11 C 4.931312 4.297217 0.873729 0.681507 22.927660 0.23462414E+03 0.48231820E+04 7.602193 5.595830 -0.486112 1.916062 0.996680 22.107541 63.437886 0.595330 0.500481 -0.996285 0.016343 0.039206 -0.001147 0.042492 -0.010554 -0.057467 0.007255 0.160218 -0.108709 -0.064283 -0.056004 0.120286 8.646148 5.320478 0.811170 2.062666 11.087970 1.126100 9.529997 0.000004 12 C 0.447432 1.155344 7.617551 -0.075130 53.712153 0.50068468E+03 0.12118081E+05 12.008878 7.548775 0.462036 2.114919 0.999789 29.344868 83.867157 0.592948 0.426796 -1.064302 0.032948 0.023109 0.064720 0.076212 -0.057438 -0.030323 -0.085648 -0.040260 -0.237606 -0.137963 0.020106 0.117857 14.763674 9.275968 4.044501 6.325926 13.880136 10.178316 21.134917 0.000006 13 C 0.045395 0.648574 6.623992 -0.167143 57.443726 0.53474047E+03 0.13173814E+05 12.576645 7.832261 0.329805 2.070050 0.999684 30.426464 88.099011 0.577930 0.430192 -1.060840 -0.024394 -0.032547 -0.070170 0.081106 -0.009836 -0.069476 -0.055655 0.103061 -0.212124 -0.125338 0.011250 0.114088 15.637985 9.865559 3.738950 7.010427 12.730006 9.870811 24.318389 -0.000006 14 C -0.423797 0.087224 5.357442 0.745534 22.742377 0.21869033E+03 0.44246807E+04 7.615693 5.432654 -0.516087 1.915280 0.997642 21.405667 61.271428 0.598175 0.506088 -0.991852 -0.012791 -0.005784 -0.020570 0.024904 -0.069816 0.003516 -0.025147 -0.046022 -0.210107 -0.076478 -0.034841 0.111319 8.876777 8.513710 2.434876 0.273400 6.242507 1.935395 11.874114 -0.000001 15 O -1.718279 7.985112 0.089674 -0.686732 48.107283 0.71543667E+03 0.18479905E+05 10.579359 8.344946 0.126830 2.060040 0.994708 30.057539 82.010300 0.649637 0.365012 -1.133798 0.046283 -0.031046 0.028103 0.062416 -0.009640 0.055268 0.032084 -0.047091 -0.181414 -0.098592 0.035747 0.062844 12.315965 18.799963 -0.834155 4.146888 7.982465 -1.836928 10.165469 0.000001 16 O 2.206369 -0.536368 2.083935 -0.556473 32.743931 0.49177424E+03 0.11534960E+05 8.063165 6.818204 0.766046 2.310678 0.996375 26.987797 69.550321 0.736632 0.354491 -1.145218 0.070078 -0.009718 0.018010 0.073005 -0.015071 -0.015504 -0.005754 -0.158982 0.153919 -0.108162 0.049665 0.058497 8.867356 7.802017 0.079902 -1.968111 5.831763 -1.691484 12.968288 -0.000006 17 O -3.732087 0.255355 7.190607 -0.680181 45.239982 0.68792345E+03 0.17587691E+05 10.082384 8.144913 0.418236 2.143138 0.997125 30.138011 81.684494 0.662481 0.361630 -1.136969 -0.017851 0.092814 0.045857 0.105053 0.002565 -0.042397 -0.012186 0.016274 -0.214677 -0.086474 0.027395 0.059079 11.394466 7.526651 1.451841 0.012337 19.882170 1.771224 6.774577 -0.000002 18 O -3.915320 2.163547 6.055791 -0.564776 30.260630 0.47854539E+03 0.11162613E+05 7.528230 6.661397 0.685768 2.237848 0.999731 28.020904 72.313043 0.755135 0.347727 -1.149282 0.001419 -0.008029 -0.002734 0.008599 -0.040094 -0.041645 -0.086551 0.155284 0.050838 -0.149452 0.056708 0.092745 7.833475 5.794858 -0.983199 1.664544 7.555602 -2.664825 10.149966 -0.000014 19 O 1.004496 5.484036 3.573480 -0.612903 34.676985 0.49374760E+03 0.11595781E+05 8.357148 6.785915 0.694149 2.272052 0.997649 27.550405 71.103493 0.745707 0.349738 -1.148798 -0.056935 -0.027024 -0.079094 0.101132 -0.046281 -0.044799 -0.028684 -0.008436 -0.044105 -0.080973 0.025190 0.055784 9.414955 7.628865 0.437223 -3.316259 5.646194 0.103533 14.969807 -0.000009 20 O 2.774974 6.364995 2.598967 -0.722142 46.227723 0.72261172E+03 0.18725862E+05 10.213718 8.364714 0.291292 2.090961 0.996982 30.900291 84.653079 0.650940 0.363102 -1.134438 -0.062498 -0.073401 -0.036099 0.102941 -0.027799 0.001219 -0.019738 -0.025341 -0.287611 -0.098360 0.018168 0.080192 11.241255 15.657824 5.247783 0.721451 9.671838 1.013836 8.394103 -0.000010 21 O 3.010377 -2.189626 7.846102 -0.686733 48.107581 0.71544337E+03 0.18480130E+05 10.579411 8.344998 0.126804 2.060030 0.994707 30.057670 82.010903 0.649633 0.365013 -1.133797 -0.046281 0.031046 -0.028105 0.062415 -0.009640 0.055269 0.032084 -0.047095 -0.181408 -0.098591 0.035746 0.062845 12.316014 18.799964 -0.834170 4.146915 7.982520 -1.836957 10.165558 0.000002 22 O -0.914271 6.331854 5.851841 -0.556475 32.744250 0.49178088E+03 0.11535161E+05 8.063227 6.818262 0.766015 2.310666 0.996375 26.987934 69.550924 0.736626 0.354492 -1.145216 -0.070075 0.009718 -0.018009 0.073002 -0.015073 -0.015500 -0.005753 -0.158986 0.153923 -0.108164 0.049667 0.058497 8.867418 7.802068 0.079890 -1.968090 5.831809 -1.691493 12.968378 -0.000008 23 O 5.024185 5.540131 0.745169 -0.680182 45.240009 0.68792376E+03 0.17587700E+05 10.082387 8.144914 0.418238 2.143138 0.997125 30.138024 81.684533 0.662481 0.361630 -1.136969 0.017850 -0.092814 -0.045857 0.105052 0.002565 -0.042396 -0.012186 0.016273 -0.214674 -0.086473 0.027395 0.059078 11.394471 7.526656 1.451849 0.012336 19.882176 1.771222 6.774579 -0.000005 24 O 5.207418 3.631939 1.879985 -0.564775 30.260628 0.47854525E+03 0.11162609E+05 7.528230 6.661396 0.685764 2.237847 0.999731 28.020904 72.313039 0.755135 0.347727 -1.149282 -0.001419 0.008030 0.002734 0.008600 -0.040091 -0.041644 -0.086551 0.155285 0.050838 -0.149451 0.056707 0.092745 7.833475 5.794859 -0.983197 1.664544 7.555601 -2.664826 10.149965 -0.000010 25 O 0.287602 0.311450 4.362296 -0.612901 34.676946 0.49374676E+03 0.11595756E+05 8.357142 6.785909 0.694155 2.272054 0.997649 27.550387 71.103429 0.745707 0.349738 -1.148798 0.056936 0.027024 0.079094 0.101133 -0.046281 -0.044799 -0.028684 -0.008438 -0.044105 -0.080974 0.025190 0.055784 9.414949 7.628864 0.437223 -3.316259 5.646189 0.103532 14.969795 -0.000003 26 O -1.482876 -0.569509 5.336809 -0.722143 46.227758 0.72261242E+03 0.18725885E+05 10.213724 8.364718 0.291290 2.090960 0.996982 30.900309 84.653149 0.650940 0.363102 -1.134437 0.062499 0.073401 0.036099 0.102941 -0.027798 0.001220 -0.019738 -0.025341 -0.287609 -0.098359 0.018168 0.080191 11.241261 15.657825 5.247788 0.721450 9.671845 1.013836 8.394112 -0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000049 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= 6150 The rms potential error without charges in kcal/mol is= 9.64724 The rms potential error with partial charges in kcal/mol is= 1.22414 The RRMSE value at monopole order= 0.12689 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.22936 The RRMSE value at monopole order with cloud penetration is= 0.12743 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.80463 The RRMSE value at dipole order= 0.08341 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.79103 The RRMSE value at dipole order with cloud penetration= 0.08200 ****************************************************** 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.