22 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.399900 0.000000 0.000000 }, { 0.000000 6.670800 0.000000 }, { -0.218711 -3.335466 10.015637 }] Cu 2.090594 -1.667733 5.007818 1.020077 Cu 2.090594 1.667667 5.007818 1.021372 P 4.238334 -0.000023 3.489849 1.375248 P -0.057145 3.335357 6.525788 1.375248 H 0.971734 -0.633738 1.842877 0.215125 H 3.519122 6.197169 0.641001 0.177487 H 3.209455 2.701620 8.172760 0.212102 H 0.662067 2.861711 9.374636 0.173951 H 3.209455 -2.701728 8.172760 0.215124 H 0.662067 -2.861835 9.374636 0.177485 H 0.971734 0.633714 1.842877 0.212101 H 3.519122 0.473623 0.641001 0.173950 C 0.558450 -0.000012 1.828855 -0.559127 C 4.050941 -0.000004 0.667041 -0.298973 C 3.622739 3.335346 8.186782 -0.559128 C 0.130248 3.335338 9.348596 -0.298966 O 3.405769 5.400656 3.635676 -0.758612 O 0.775420 2.065238 6.379961 -0.759146 O 0.775420 -2.065322 6.379961 -0.758611 O 3.405769 1.270096 3.635676 -0.759145 O 1.023773 -0.000030 4.497021 -0.798781 O 3.157416 3.335364 5.518616 -0.798780 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 Cu 2.090594 -1.667733 5.007818 1.020077 49.425618 0.79630474E+03 0.20370056E+05 11.761915 9.811564 1.070965 2.296402 0.999211 37.904188 91.357642 0.528159 0.453345 -1.113905 -0.000000 0.000000 -0.000000 0.000000 -0.102398 -0.090661 -0.051613 0.035484 0.018047 -0.164699 0.045389 0.119311 13.450339 15.303953 -1.649235 -1.956970 15.008776 -4.992267 10.038289 0.743529 2 Cu 2.090594 1.667667 5.007818 1.021372 49.351820 0.79486749E+03 0.20323753E+05 11.750644 9.802977 1.061064 2.294172 0.999168 37.870301 91.249325 0.528378 0.453370 -1.113909 0.000000 -0.000000 0.000000 0.000000 0.102176 -0.091540 0.052183 0.034822 0.019534 -0.165484 0.046153 0.119331 13.436781 15.288072 1.646270 -1.956050 14.992312 4.986628 10.029957 0.743597 3 P 4.238334 -0.000023 3.489849 1.375248 64.804173 0.12018705E+04 0.35923190E+05 13.107174 10.995674 0.309217 1.898315 0.999710 47.447783 146.862052 0.543215 0.377240 -1.106346 0.001663 -0.000223 0.050460 0.050488 0.000457 0.045316 0.000635 -0.043148 -0.038727 -0.059344 0.027856 0.031488 14.567800 16.976901 -0.000110 -0.089219 13.141119 -0.000949 13.585379 0.014277 4 P -0.057145 3.335357 6.525788 1.375248 64.804193 0.12018710E+04 0.35923208E+05 13.107177 10.995676 0.309217 1.898315 0.999710 47.447797 146.862111 0.543215 0.377240 -1.106346 -0.001663 0.000223 -0.050460 0.050488 0.000456 0.045316 0.000635 -0.043149 -0.038727 -0.059344 0.027856 0.031488 14.567803 16.976904 -0.000111 -0.089222 13.141122 -0.000948 13.585383 0.014277 5 H 0.971734 -0.633738 1.842877 0.215125 0.553463 0.35137153E+01 0.27886780E+02 1.083624 1.074040 -0.825012 2.558245 0.999954 2.515249 6.188746 0.626858 1.231134 -0.720828 0.003081 -0.011219 -0.008839 0.014611 0.002870 0.005176 0.000685 -0.007542 -0.010375 -0.008119 0.001019 0.007100 1.081603 1.064950 -0.155932 0.038255 1.171144 -0.045922 1.008713 0.000683 6 H 3.519122 6.197169 0.641001 0.177487 0.559700 0.33951075E+01 0.26429126E+02 1.023093 0.998378 -0.716434 2.585064 0.999883 2.558965 6.020276 0.714676 1.100951 -0.749274 -0.015309 0.009450 -0.004140 0.018461 0.000749 0.005935 0.000939 0.039378 0.018695 -0.022844 0.003542 0.019301 1.020112 1.036883 0.165546 -0.001533 1.140062 -0.001219 0.883391 0.000127 7 H 3.209455 2.701620 8.172760 0.212102 0.556061 0.35347770E+01 0.28092411E+02 1.086435 1.076786 -0.822077 2.558108 0.999958 2.523697 6.211281 0.626543 1.230065 -0.721074 -0.004403 -0.012102 0.008987 0.015704 -0.002728 0.005139 -0.000613 -0.007575 -0.010259 -0.008070 0.001118 0.006952 1.084417 1.067843 0.156609 0.038431 1.174039 0.046101 1.011369 0.000683 8 H 0.662067 2.861711 9.374636 0.173951 0.563195 0.34217166E+01 0.26683158E+02 1.026476 1.001597 -0.713709 2.584703 0.999886 2.569068 6.045555 0.714396 1.099445 -0.749674 0.015958 0.008892 0.004464 0.018806 -0.000649 0.005722 -0.001098 0.039189 0.019642 -0.022914 0.003929 0.018985 1.023494 1.040628 -0.166451 -0.001550 1.143524 0.001266 0.886331 0.000127 9 H 3.209455 -2.701728 8.172760 0.215124 0.553463 0.35137170E+01 0.27886797E+02 1.083624 1.074040 -0.825012 2.558245 0.999954 2.515250 6.188749 0.626857 1.231134 -0.720828 -0.003081 0.011219 0.008839 0.014611 0.002870 0.005176 0.000685 -0.007542 -0.010375 -0.008119 0.001019 0.007100 1.081603 1.064951 -0.155932 0.038255 1.171145 -0.045922 1.008714 0.000683 10 H 0.662067 -2.861835 9.374636 0.177485 0.559702 0.33951159E+01 0.26429207E+02 1.023095 0.998379 -0.716433 2.585064 0.999883 2.558968 6.020284 0.714675 1.100951 -0.749274 0.015309 -0.009450 0.004140 0.018461 0.000749 0.005935 0.000939 0.039378 0.018695 -0.022844 0.003542 0.019301 1.020113 1.036884 0.165547 -0.001533 1.140063 -0.001219 0.883392 0.000127 11 H 0.971734 0.633714 1.842877 0.212101 0.556061 0.35347794E+01 0.28092434E+02 1.086436 1.076786 -0.822077 2.558108 0.999958 2.523698 6.211283 0.626543 1.230065 -0.721074 0.004403 0.012102 -0.008987 0.015704 -0.002728 0.005139 -0.000613 -0.007575 -0.010259 -0.008070 0.001118 0.006952 1.084417 1.067844 0.156609 0.038431 1.174039 0.046101 1.011369 0.000683 12 H 3.519122 0.473623 0.641001 0.173950 0.563195 0.34217128E+01 0.26683122E+02 1.026476 1.001597 -0.713710 2.584703 0.999886 2.569067 6.045553 0.714396 1.099446 -0.749674 -0.015958 -0.008892 -0.004464 0.018806 -0.000649 0.005722 -0.001098 0.039189 0.019642 -0.022914 0.003929 0.018985 1.023494 1.040628 -0.166451 -0.001550 1.143523 0.001266 0.886331 0.000127 13 C 0.558450 -0.000012 1.828855 -0.559127 22.535370 0.34192045E+03 0.76029665E+04 7.251439 6.353587 -0.143170 1.977100 0.992128 29.126399 82.596338 0.622163 0.442735 -1.043483 -0.097665 0.002433 -0.165823 0.192462 0.000389 0.036426 0.000061 0.022544 0.027299 -0.028539 -0.015819 0.044358 7.946607 6.724466 0.000855 1.296165 5.037591 -0.000195 12.077764 0.014533 14 C 4.050941 -0.000004 0.667041 -0.298973 16.572794 0.21368995E+03 0.42410564E+04 5.982695 5.061252 0.143089 2.103378 0.999166 24.878980 67.494497 0.686520 0.449534 -1.035532 0.216648 0.002693 0.026058 0.218226 -0.001891 0.027738 -0.000023 0.154457 0.231895 -0.115901 0.024133 0.091768 6.655136 6.060985 -0.001074 0.561002 3.589096 0.000756 10.315327 0.000667 15 C 3.622739 3.335346 8.186782 -0.559128 22.535396 0.34192095E+03 0.76029805E+04 7.251446 6.353593 -0.143171 1.977099 0.992128 29.126418 82.596412 0.622162 0.442735 -1.043483 0.097664 -0.002433 0.165823 0.192462 0.000388 0.036426 0.000061 0.022544 0.027299 -0.028539 -0.015819 0.044358 7.946615 6.724472 0.000855 1.296164 5.037594 -0.000195 12.077779 0.014533 16 C 0.130248 3.335338 9.348596 -0.298966 16.572735 0.21368901E+03 0.42410327E+04 5.982677 5.061237 0.143093 2.103380 0.999166 24.878929 67.494303 0.686522 0.449534 -1.035533 -0.216648 -0.002693 -0.026058 0.218226 -0.001890 0.027738 -0.000023 0.154457 0.231895 -0.115901 0.024133 0.091768 6.655115 6.060971 -0.001074 0.561000 3.589088 0.000757 10.315286 0.000666 17 O 3.405769 5.400656 3.635676 -0.758612 40.333598 0.71672983E+03 0.18491186E+05 9.328990 8.273620 0.169736 2.060145 0.997701 30.735587 83.360506 0.662872 0.358152 -1.141067 -0.019102 -0.078662 -0.033754 0.087703 0.009013 -0.004345 -0.000360 -0.027012 0.010166 -0.018679 0.003899 0.014780 10.077679 11.036695 3.686801 -2.084713 11.360471 -2.343819 7.835871 0.061164 18 O 0.775420 2.065238 6.379961 -0.759146 40.364932 0.71744215E+03 0.18514134E+05 9.333333 8.277327 0.174667 2.061487 0.997721 30.750924 83.412003 0.662773 0.358117 -1.141096 0.019266 -0.078611 0.034747 0.088081 -0.008058 -0.004187 0.000437 -0.027508 0.011809 -0.018595 0.004387 0.014208 10.082538 11.042263 -3.688678 -2.085831 11.365812 2.345168 7.839538 0.061234 19 O 0.775420 -2.065322 6.379961 -0.758611 40.333565 0.71672916E+03 0.18491164E+05 9.328983 8.273614 0.169738 2.060146 0.997701 30.735579 83.360463 0.662873 0.358151 -1.141067 0.019102 0.078662 0.033754 0.087703 0.009013 -0.004345 -0.000360 -0.027012 0.010166 -0.018679 0.003899 0.014780 10.077671 11.036682 3.686797 -2.084711 11.360463 -2.343818 7.835867 0.061164 20 O 3.405769 1.270096 3.635676 -0.759145 40.364897 0.71744136E+03 0.18514108E+05 9.333326 8.277321 0.174669 2.061488 0.997721 30.750911 83.411948 0.662774 0.358117 -1.141096 -0.019266 0.078611 -0.034747 0.088081 -0.008058 -0.004187 0.000437 -0.027508 0.011809 -0.018595 0.004387 0.014208 10.082531 11.042258 -3.688675 -2.085830 11.365803 2.345165 7.839531 0.061234 21 O 1.023773 -0.000030 4.497021 -0.798781 57.219221 0.10500827E+04 0.29903117E+05 11.985945 10.145871 -0.494960 1.813345 0.997609 33.961758 97.808894 0.585095 0.367609 -1.129964 0.002004 0.000028 0.046044 0.046088 -0.000047 -0.009013 -0.000135 -0.018961 0.098929 -0.027316 -0.007008 0.034324 13.504541 17.384915 -0.001215 4.696169 13.183191 -0.000524 9.945517 0.100633 22 O 3.157416 3.335364 5.518616 -0.798780 57.219216 0.10500826E+04 0.29903114E+05 11.985945 10.145871 -0.494961 1.813345 0.997609 33.961754 97.808878 0.585095 0.367609 -1.129964 -0.002004 -0.000028 -0.046044 0.046088 -0.000047 -0.009013 -0.000135 -0.018961 0.098929 -0.027316 -0.007008 0.034324 13.504540 17.384918 -0.001216 4.696170 13.183183 -0.000525 9.945519 0.100634 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.995384 The total net atomic charge of the unit cell is 0.000001 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= 4124 The rms potential error without charges in kcal/mol is= 3.22978 The rms potential error with partial charges in kcal/mol is= 0.67382 The RRMSE value at monopole order= 0.20863 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68773 The RRMSE value at monopole order with cloud penetration is= 0.21293 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42816 The RRMSE value at dipole order= 0.13257 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39834 The RRMSE value at dipole order with cloud penetration= 0.12333 ****************************************************** 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.