18 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.676400 0.000000 0.000000 }, { -0.056378 7.068175 0.000000 }, { -0.737050 -2.822865 7.244928 }] Pr 5.704039 5.307345 0.477658 2.163431 Pr 0.178933 -1.062035 6.767270 2.163434 P 1.406052 2.518831 7.094741 1.300789 P 4.476920 1.726479 0.150187 1.300788 H 1.789559 2.839832 5.780004 -0.106053 H 4.093413 1.405478 1.464924 -0.106052 C -0.012915 5.006897 3.626811 0.518602 C 5.895887 -0.761587 3.618117 0.518601 O 1.247283 6.529448 0.247052 -0.946504 O 3.352211 5.169968 0.733911 -0.807413 O 0.472092 1.309787 7.063805 -0.922686 O 0.046077 4.376893 2.551664 -0.603680 O 5.343258 -0.453362 2.542245 -0.596488 O 4.635689 -2.284138 6.997876 -0.946503 O 2.530761 -0.924658 6.511017 -0.807413 O 5.410880 2.935523 0.181123 -0.922686 O 5.836895 -0.131583 4.693264 -0.603680 O 0.539714 4.698672 4.702683 -0.596489 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 Pr 5.704039 5.307345 0.477658 2.163431 144.377934 0.35367867E+04 0.12510853E+06 17.736201 15.680564 2.635465 2.486302 0.999820 85.136244 205.861833 0.664175 0.260703 -1.342876 -0.023000 -0.020235 0.013476 0.033467 0.013659 -0.040764 -0.031231 -0.044198 0.071527 -0.055166 -0.010573 0.065739 19.516563 22.136989 0.207444 -0.090751 21.740598 0.729043 14.672102 -0.000019 2 Pr 0.178933 -1.062035 6.767270 2.163434 144.377338 0.35367687E+04 0.12510773E+06 17.736146 15.680517 2.635463 2.486302 0.999820 85.136153 205.861431 0.664176 0.260703 -1.342877 0.023000 0.020235 -0.013476 0.033467 0.013658 -0.040764 -0.031231 -0.044199 0.071530 -0.055166 -0.010573 0.065739 19.516500 22.136912 0.207443 -0.090750 21.740528 0.729040 14.672060 -0.000036 3 P 1.406052 2.518831 7.094741 1.300789 72.627667 0.12527798E+04 0.37953182E+05 13.703802 10.899591 0.313380 1.873200 0.999613 50.666362 159.498910 0.568533 0.355612 -1.119307 -0.049327 -0.021133 0.137586 0.147681 0.001040 0.023657 0.017134 -0.201257 0.221036 -0.140090 0.051797 0.088293 15.423482 19.183876 0.247534 1.732307 16.333358 -0.503786 10.753210 0.000043 4 P 4.476920 1.726479 0.150187 1.300788 72.627714 0.12527808E+04 0.37953218E+05 13.703805 10.899593 0.313382 1.873201 0.999613 50.666381 159.498958 0.568533 0.355612 -1.119307 0.049327 0.021133 -0.137586 0.147681 0.001040 0.023657 0.017134 -0.201258 0.221036 -0.140090 0.051797 0.088293 15.423485 19.183876 0.247534 1.732308 16.333367 -0.503785 10.753211 0.000043 5 H 1.789559 2.839832 5.780004 -0.106053 2.899785 0.30860273E+02 0.40862289E+03 2.880593 2.844898 -0.942374 2.239231 0.995617 5.522614 15.842797 0.470347 0.983479 -0.786745 0.015399 0.040503 -0.117345 0.125089 0.009375 -0.010310 0.003406 -0.011306 0.021837 -0.018942 0.006577 0.012365 2.891390 2.569956 0.014871 -0.222092 2.691257 -0.424985 3.412958 0.000012 6 H 4.093413 1.405478 1.464924 -0.106052 2.899780 0.30860203E+02 0.40862176E+03 2.880590 2.844895 -0.942374 2.239232 0.995617 5.522608 15.842778 0.470347 0.983479 -0.786745 -0.015399 -0.040502 0.117345 0.125090 0.009374 -0.010310 0.003406 -0.011306 0.021838 -0.018942 0.006577 0.012365 2.891387 2.569953 0.014871 -0.222091 2.691254 -0.424985 3.412954 0.000010 7 C -0.012915 5.006897 3.626811 0.518602 23.115727 0.25856699E+03 0.53683960E+04 7.238134 5.588543 0.179674 2.108141 0.999173 22.600274 62.186451 0.651297 0.452955 -1.036230 0.089972 -0.124608 -0.001502 0.153703 0.102326 -0.054430 -0.032636 0.111699 -0.271990 -0.105716 -0.071241 0.176957 8.046641 5.480659 -1.749042 1.614921 6.909331 0.696934 11.749933 0.000025 8 C 5.895887 -0.761587 3.618117 0.518601 23.115729 0.25856702E+03 0.53683967E+04 7.238134 5.588544 0.179673 2.108141 0.999173 22.600275 62.186456 0.651297 0.452955 -1.036230 -0.089972 0.124608 0.001501 0.153703 0.102326 -0.054430 -0.032636 0.111699 -0.271990 -0.105716 -0.071241 0.176957 8.046642 5.480660 -1.749042 1.614922 6.909331 0.696934 11.749934 0.000025 9 O 1.247283 6.529448 0.247052 -0.946504 56.334285 0.10326163E+04 0.29253892E+05 11.782680 10.041228 -0.279425 1.871225 0.998024 35.115266 100.545975 0.590467 0.366156 -1.132197 0.060519 -0.004714 0.050696 0.079088 -0.027290 0.024648 -0.001325 0.011852 0.097981 -0.047114 0.000658 0.046456 13.045137 13.329110 -4.068919 -1.134746 17.405440 -0.653672 8.400862 0.000031 10 O 3.352211 5.169968 0.733911 -0.807413 45.260701 0.75831648E+03 0.19828372E+05 10.141917 8.573449 0.138918 2.054557 0.995942 31.017050 84.501520 0.644433 0.363490 -1.137631 -0.055756 -0.016480 0.120840 0.134100 -0.007083 0.001907 0.013882 -0.022191 -0.047161 -0.021573 -0.003563 0.025137 11.260874 17.866102 -0.538148 4.182325 7.615763 -0.139247 8.300757 0.000014 11 O 0.472092 1.309787 7.063805 -0.922686 64.339358 0.10828906E+04 0.31032614E+05 12.916871 10.324932 -0.397743 1.843664 0.997690 34.786013 100.047246 0.578964 0.369165 -1.130330 0.030663 -0.004985 0.008319 0.032160 0.027678 0.015988 0.005748 0.028632 0.103578 -0.048572 0.004681 0.043890 14.839732 14.733071 5.834843 -0.084442 21.200161 2.245247 8.585964 0.000018 12 O 0.046077 4.376893 2.551664 -0.603680 36.613225 0.55134613E+03 0.13323981E+05 8.667476 7.253488 0.438658 2.167604 0.998770 28.407540 74.614682 0.708265 0.357850 -1.141089 0.053481 -0.025987 0.095697 0.112665 0.091577 -0.027742 0.020477 0.089767 0.088710 -0.123515 0.033410 0.090105 9.494163 5.773922 -0.320034 0.130617 7.585141 3.463952 15.123426 0.000015 13 O 5.343258 -0.453362 2.542245 -0.596488 38.905005 0.57298081E+03 0.13970479E+05 9.069480 7.414333 0.387850 2.158621 0.997889 28.251825 74.358593 0.698232 0.359779 -1.140390 -0.041847 0.054087 0.099395 0.120648 0.060355 0.018062 -0.036816 0.086102 0.071398 -0.099652 0.037393 0.062259 10.110036 7.399252 -1.323568 3.851948 6.976611 -2.070131 15.954244 0.000013 14 O 4.635689 -2.284138 6.997876 -0.946503 56.334268 0.10326158E+04 0.29253875E+05 11.782675 10.041224 -0.279423 1.871226 0.998024 35.115263 100.545948 0.590467 0.366156 -1.132197 -0.060519 0.004713 -0.050696 0.079088 -0.027290 0.024648 -0.001325 0.011852 0.097981 -0.047114 0.000658 0.046456 13.045132 13.329102 -4.068919 -1.134745 17.405437 -0.653672 8.400858 0.000032 15 O 2.530761 -0.924658 6.511017 -0.807413 45.260711 0.75831676E+03 0.19828381E+05 10.141918 8.573450 0.138920 2.054558 0.995942 31.017057 84.501542 0.644433 0.363490 -1.137631 0.055757 0.016480 -0.120841 0.134100 -0.007083 0.001907 0.013882 -0.022192 -0.047161 -0.021574 -0.003563 0.025137 11.260875 17.866102 -0.538148 4.182325 7.615765 -0.139246 8.300757 0.000016 16 O 5.410880 2.935523 0.181123 -0.922686 64.339340 0.10828901E+04 0.31032596E+05 12.916869 10.324929 -0.397742 1.843665 0.997690 34.786007 100.047220 0.578964 0.369165 -1.130330 -0.030663 0.004986 -0.008319 0.032160 0.027678 0.015988 0.005748 0.028632 0.103577 -0.048572 0.004681 0.043890 14.839729 14.733065 5.834843 -0.084441 21.200160 2.245247 8.585962 0.000018 17 O 5.836895 -0.131583 4.693264 -0.603680 36.613225 0.55134613E+03 0.13323981E+05 8.667476 7.253488 0.438658 2.167604 0.998770 28.407540 74.614679 0.708265 0.357850 -1.141089 -0.053481 0.025988 -0.095697 0.112666 0.091576 -0.027742 0.020477 0.089766 0.088709 -0.123515 0.033410 0.090104 9.494163 5.773922 -0.320034 0.130616 7.585142 3.463953 15.123425 0.000015 18 O 0.539714 4.698672 4.702683 -0.596489 38.905022 0.57298110E+03 0.13970488E+05 9.069483 7.414335 0.387849 2.158621 0.997889 28.251829 74.358612 0.698231 0.359779 -1.140390 0.041848 -0.054087 -0.099395 0.120648 0.060355 0.018062 -0.036816 0.086102 0.071398 -0.099652 0.037393 0.062260 10.110040 7.399255 -1.323568 3.851950 6.976613 -2.070133 15.954251 0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000288 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= 3371 The rms potential error without charges in kcal/mol is= 7.84261 The rms potential error with partial charges in kcal/mol is= 2.76437 The RRMSE value at monopole order= 0.35248 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.74531 The RRMSE value at monopole order with cloud penetration is= 0.35005 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.39787 The RRMSE value at dipole order= 0.17824 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.36573 The RRMSE value at dipole order with cloud penetration= 0.17414 ****************************************************** 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.