18 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.654400 0.000000 0.000000 }, { -0.072472 7.037627 0.000000 }, { -0.720866 -2.820929 7.229525 }] Nd 5.683887 5.285162 0.480908 2.160828 Nd 0.177175 -1.068464 6.748617 2.160825 P 1.408802 2.501216 7.079079 1.299430 P 4.452260 1.715482 0.150446 1.299430 H 1.782908 2.819369 5.767715 -0.102066 H 4.078154 1.397329 1.461810 -0.102066 C -0.013730 4.978715 3.615485 0.520505 C 5.874792 -0.762017 3.614040 0.520505 O 1.232491 6.510446 0.250865 -0.946314 O 3.342095 5.148128 0.737412 -0.806593 O 0.464909 1.288782 7.033605 -0.924600 O 0.043243 4.351834 2.538286 -0.604658 O 5.338049 -0.441208 2.533949 -0.596532 O 4.628571 -2.293748 6.978660 -0.946314 O 2.518967 -0.931430 6.492113 -0.806592 O 5.396153 2.927916 0.195920 -0.924599 O 5.817819 -0.135136 4.691239 -0.604658 O 0.523013 4.657906 4.695576 -0.596531 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 Nd 5.683887 5.285162 0.480908 2.160828 135.613316 0.32551935E+04 0.11265119E+06 16.995640 15.029452 2.572129 2.489019 0.999818 82.428040 196.384606 0.680153 0.260220 -1.345081 -0.022844 -0.022207 0.004386 0.032159 0.012695 -0.040694 -0.030626 -0.043208 0.091409 -0.056039 -0.011515 0.067554 18.696612 21.146176 0.118212 -0.121634 20.848033 0.660227 14.095627 -0.000051 2 Nd 0.177175 -1.068464 6.748617 2.160825 135.614050 0.32552150E+04 0.11265213E+06 16.995712 15.029511 2.572129 2.489019 0.999818 82.428127 196.385045 0.680151 0.260220 -1.345080 0.022844 0.022207 -0.004386 0.032159 0.012696 -0.040695 -0.030626 -0.043213 0.091407 -0.056041 -0.011513 0.067554 18.696695 21.146273 0.118213 -0.121635 20.848129 0.660231 14.095683 -0.000054 3 P 1.408802 2.501216 7.079079 1.299430 73.169395 0.12674316E+04 0.38500708E+05 13.779634 10.970825 0.304934 1.870151 0.999607 50.734332 159.818013 0.566209 0.356111 -1.119151 -0.049579 -0.022877 0.138206 0.148601 0.002192 0.025962 0.017507 -0.204079 0.219659 -0.141784 0.052422 0.089362 15.508269 19.316414 0.276163 1.801831 16.388231 -0.457566 10.820163 0.000043 4 P 4.452260 1.715482 0.150446 1.299430 73.169410 0.12674320E+04 0.38500724E+05 13.779639 10.970829 0.304932 1.870150 0.999607 50.734340 159.818064 0.566208 0.356111 -1.119151 0.049579 0.022877 -0.138205 0.148600 0.002191 0.025962 0.017507 -0.204079 0.219658 -0.141784 0.052422 0.089362 15.508274 19.316428 0.276163 1.801831 16.388229 -0.457566 10.820165 0.000042 5 H 1.782908 2.819369 5.767715 -0.102066 2.832268 0.29964851E+02 0.39418813E+03 2.847137 2.813175 -0.953144 2.240659 0.995448 5.458540 15.650978 0.470113 0.990404 -0.784706 0.013865 0.039201 -0.117163 0.124323 0.009242 -0.010239 0.003763 -0.011471 0.022268 -0.019002 0.006703 0.012298 2.857180 2.541524 0.014124 -0.210782 2.664302 -0.415916 3.365714 0.000012 6 H 4.078154 1.397329 1.461810 -0.102066 2.832269 0.29964864E+02 0.39418833E+03 2.847137 2.813175 -0.953144 2.240659 0.995448 5.458542 15.650982 0.470113 0.990404 -0.784706 -0.013865 -0.039201 0.117163 0.124322 0.009242 -0.010239 0.003763 -0.011472 0.022268 -0.019002 0.006703 0.012298 2.857180 2.541524 0.014124 -0.210782 2.664302 -0.415915 3.365714 0.000013 7 C -0.013730 4.978715 3.615485 0.520505 23.134594 0.25859595E+03 0.53680093E+04 7.238707 5.587194 0.186283 2.110371 0.999168 22.578382 62.077490 0.651805 0.452686 -1.036604 0.092383 -0.126526 -0.002978 0.156692 0.102729 -0.053336 -0.031148 0.108189 -0.276430 -0.106368 -0.070009 0.176377 8.049988 5.451283 -1.738762 1.584094 6.878978 0.671295 11.819703 0.000025 8 C 5.874792 -0.762017 3.614040 0.520505 23.134587 0.25859586E+03 0.53680070E+04 7.238706 5.587193 0.186284 2.110371 0.999168 22.578377 62.077471 0.651805 0.452686 -1.036604 -0.092383 0.126526 0.002978 0.156692 0.102729 -0.053336 -0.031148 0.108189 -0.276430 -0.106368 -0.070009 0.176377 8.049986 5.451282 -1.738762 1.584094 6.878977 0.671295 11.819700 0.000025 9 O 1.232491 6.510446 0.250865 -0.946314 56.233365 0.10327442E+04 0.29254385E+05 11.761764 10.037774 -0.275434 1.872182 0.998059 35.118459 100.504418 0.591010 0.365859 -1.132583 0.064022 -0.004457 0.050685 0.081778 -0.028100 0.025359 0.001253 0.013367 0.101759 -0.049448 0.002186 0.047263 13.012176 13.310147 -3.998127 -1.138780 17.314815 -0.661550 8.411565 0.000034 10 O 3.342095 5.148128 0.737412 -0.806593 45.305974 0.76122599E+03 0.19919940E+05 10.143729 8.587489 0.140786 2.054897 0.995885 31.036552 84.537974 0.644290 0.363287 -1.137993 -0.056313 -0.015294 0.122102 0.135329 -0.008079 0.003720 0.013190 -0.024694 -0.046191 -0.022008 -0.003830 0.025838 11.254018 17.831533 -0.548647 4.163736 7.636540 -0.142222 8.293980 0.000016 11 O 0.464909 1.288782 7.033605 -0.924600 64.767893 0.10912903E+04 0.31319960E+05 12.956699 10.351700 -0.385161 1.846188 0.997705 34.842784 100.140642 0.579577 0.368226 -1.131550 0.029883 -0.005844 0.002581 0.030558 0.030929 0.016595 0.004983 0.030642 0.106391 -0.052490 0.007052 0.045438 14.894594 14.785782 5.857554 -0.063204 21.252455 2.324019 8.645545 0.000019 12 O 0.043243 4.351834 2.538286 -0.604658 36.711565 0.55193177E+03 0.13340178E+05 8.680843 7.255494 0.479011 2.180590 0.998870 28.408962 74.596797 0.708517 0.357668 -1.141362 0.052115 -0.030398 0.095043 0.112575 0.092948 -0.027452 0.020447 0.088357 0.083508 -0.123603 0.032043 0.091560 9.517931 5.777536 -0.312223 0.144660 7.560105 3.445323 15.216151 0.000018 13 O 5.338049 -0.441208 2.533949 -0.596532 38.995976 0.57355797E+03 0.13986185E+05 9.080485 7.415875 0.389712 2.159240 0.997973 28.250599 74.326961 0.698563 0.359566 -1.140712 -0.041932 0.055624 0.099929 0.121812 0.060682 0.018787 -0.038558 0.084543 0.066093 -0.100030 0.037042 0.062988 10.127507 7.342233 -1.330195 3.796351 7.008928 -2.128158 16.031361 0.000016 14 O 4.628571 -2.293748 6.978660 -0.946314 56.233349 0.10327440E+04 0.29254378E+05 11.761760 10.037772 -0.275431 1.872183 0.998059 35.118461 100.504415 0.591010 0.365859 -1.132583 -0.064022 0.004457 -0.050685 0.081778 -0.028100 0.025359 0.001254 0.013368 0.101759 -0.049448 0.002185 0.047263 13.012171 13.310147 -3.998123 -1.138781 17.314802 -0.661549 8.411563 0.000033 15 O 2.518967 -0.931430 6.492113 -0.806592 45.305960 0.76122565E+03 0.19919928E+05 10.143726 8.587486 0.140788 2.054898 0.995885 31.036549 84.537955 0.644291 0.363287 -1.137994 0.056313 0.015294 -0.122102 0.135329 -0.008079 0.003720 0.013190 -0.024694 -0.046191 -0.022008 -0.003830 0.025839 11.254015 17.831530 -0.548647 4.163734 7.636537 -0.142222 8.293977 0.000016 16 O 5.396153 2.927916 0.195920 -0.924599 64.767865 0.10912899E+04 0.31319947E+05 12.956693 10.351697 -0.385158 1.846189 0.997705 34.842781 100.140618 0.579577 0.368226 -1.131550 -0.029883 0.005844 -0.002581 0.030559 0.030929 0.016595 0.004982 0.030644 0.106391 -0.052491 0.007053 0.045438 14.894586 14.785780 5.857549 -0.063205 21.252436 2.324017 8.645542 0.000018 17 O 5.817819 -0.135136 4.691239 -0.604658 36.711557 0.55193166E+03 0.13340174E+05 8.680842 7.255493 0.479012 2.180590 0.998870 28.408961 74.596793 0.708517 0.357668 -1.141362 -0.052115 0.030399 -0.095043 0.112576 0.092948 -0.027452 0.020447 0.088357 0.083507 -0.123603 0.032043 0.091560 9.517929 5.777536 -0.312223 0.144660 7.560104 3.445321 15.216148 0.000018 18 O 0.523013 4.657906 4.695576 -0.596531 38.995987 0.57355816E+03 0.13986191E+05 9.080488 7.415876 0.389710 2.159239 0.997973 28.250602 74.326978 0.698563 0.359566 -1.140712 0.041932 -0.055624 -0.099929 0.121812 0.060681 0.018787 -0.038558 0.084542 0.066093 -0.100030 0.037042 0.062987 10.127510 7.342234 -1.330195 3.796352 7.008929 -2.128158 16.031366 0.000017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000260 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= 3235 The rms potential error without charges in kcal/mol is= 7.63865 The rms potential error with partial charges in kcal/mol is= 2.69953 The RRMSE value at monopole order= 0.35340 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.68016 The RRMSE value at monopole order with cloud penetration is= 0.35087 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.39798 The RRMSE value at dipole order= 0.18301 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.36544 The RRMSE value at dipole order with cloud penetration= 0.17875 ****************************************************** 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.