20 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.042000 0.000000 0.000000 }, { 0.000000 9.042000 0.000000 }, { 0.000000 0.000000 12.027000 }] Cd 6.240969 6.240969 0.000000 0.704346 Cd 2.801031 2.801031 6.013500 0.704342 Cd 7.322031 1.719969 9.020250 0.704346 Cd 1.719969 7.322031 3.006750 0.704340 C 6.627786 8.025679 10.750935 -0.050569 C 2.414214 1.016321 4.737435 -0.050573 C 5.537321 2.106786 7.744185 -0.050572 C 3.504679 6.935214 1.730685 -0.050569 C 6.935214 3.504679 10.296315 -0.050568 C 2.106786 5.537321 4.282815 -0.050571 C 8.025679 6.627786 1.276065 -0.050572 C 1.016321 2.414214 7.289565 -0.050568 N 4.424251 6.685655 1.131741 -0.301602 N 4.617749 2.356345 7.145241 -0.301601 N 6.877345 8.945251 10.151991 -0.301601 N 2.164655 0.096749 4.138491 -0.301601 N 0.096749 2.164655 7.888509 -0.301603 N 8.945251 6.877345 1.875009 -0.301600 N 6.685655 4.424251 10.895259 -0.301602 N 2.356345 4.617749 4.881759 -0.301602 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 Cd 6.240969 6.240969 0.000000 0.704346 215.263240 0.45207552E+04 0.17396049E+06 26.438292 20.552077 1.291159 2.059391 0.998367 84.285273 229.017131 0.454292 0.350374 -1.219069 -0.118316 -0.118316 0.000002 0.167324 0.041553 -0.012516 0.012517 -0.000004 -0.047222 -0.044556 -0.004867 0.049423 31.367250 32.449616 -1.255055 -3.861489 32.449592 3.861504 29.202542 0.000009 2 Cd 2.801031 2.801031 6.013500 0.704342 215.263947 0.45207714E+04 0.17396129E+06 26.438362 20.552124 1.291153 2.059389 0.998367 84.285343 229.017519 0.454291 0.350374 -1.219069 0.118317 0.118315 -0.000002 0.167324 0.041553 0.012517 -0.012517 0.000003 -0.047227 -0.044557 -0.004868 0.049425 31.367342 32.449683 -1.255060 3.861525 32.449724 -3.861496 29.202618 0.000009 3 Cd 7.322031 1.719969 9.020250 0.704346 215.263444 0.45207605E+04 0.17396075E+06 26.438311 20.552092 1.291157 2.059390 0.998367 84.285299 229.017263 0.454291 0.350374 -1.219069 0.118315 -0.118317 -0.000002 0.167324 -0.041553 -0.012517 -0.012517 -0.000001 -0.047221 -0.044557 -0.004866 0.049423 31.367273 32.449644 1.255052 -3.861488 32.449611 -3.861503 29.202563 0.000009 4 Cd 1.719969 7.322031 3.006750 0.704340 215.264176 0.45207776E+04 0.17396159E+06 26.438385 20.552141 1.291153 2.059388 0.998367 84.285373 229.017670 0.454290 0.350374 -1.219069 -0.118316 0.118317 0.000001 0.167325 -0.041553 0.012517 0.012516 0.000002 -0.047229 -0.044556 -0.004869 0.049425 31.367369 32.449711 1.255069 3.861524 32.449751 3.861523 29.202644 0.000009 5 C 6.627786 8.025679 10.750935 -0.050569 39.784569 0.50090928E+03 0.12072102E+05 9.871371 7.480530 0.643938 2.141995 0.999903 30.135676 84.728546 0.606660 0.418926 -1.073940 0.027523 0.072446 -0.032848 0.084172 -0.072755 0.034979 0.128367 0.187268 0.075539 -0.207129 0.095744 0.111384 11.507375 6.929880 1.928379 -1.211289 16.404211 -6.805152 11.188034 -0.000004 6 C 2.414214 1.016321 4.737435 -0.050573 39.784861 0.50091335E+03 0.12072231E+05 9.871445 7.480579 0.643931 2.141993 0.999903 30.135732 84.728954 0.606655 0.418928 -1.073938 -0.027523 -0.072445 -0.032849 0.084171 -0.072755 -0.034978 -0.128368 0.187267 0.075534 -0.207128 0.095744 0.111384 11.507466 6.929927 1.928398 1.211301 16.404352 6.805216 11.188119 -0.000003 7 C 5.537321 2.106786 7.744185 -0.050572 39.784778 0.50091223E+03 0.12072195E+05 9.871421 7.480564 0.643934 2.141993 0.999903 30.135723 84.728842 0.606657 0.418927 -1.073939 -0.072444 0.027523 -0.032850 0.084171 0.072755 -0.128368 0.034978 -0.187267 0.075538 -0.207128 0.095744 0.111384 11.507437 16.404307 -1.928392 6.805196 6.929912 -1.211297 11.188093 -0.000003 8 C 3.504679 6.935214 1.730685 -0.050569 39.784591 0.50090953E+03 0.12072111E+05 9.871381 7.480537 0.643936 2.141994 0.999903 30.135666 84.728560 0.606659 0.418926 -1.073939 0.072447 -0.027523 -0.032847 0.084172 0.072755 0.128368 -0.034979 -0.187267 0.075538 -0.207128 0.095744 0.111384 11.507387 16.404231 -1.928383 -6.805160 6.929887 1.211291 11.188045 -0.000002 9 C 6.935214 3.504679 10.296315 -0.050568 39.784566 0.50090921E+03 0.12072101E+05 9.871373 7.480531 0.643939 2.141995 0.999903 30.135669 84.728536 0.606660 0.418926 -1.073940 -0.027523 0.072445 0.032849 0.084172 0.072755 0.034979 -0.128368 0.187267 0.075539 -0.207129 0.095745 0.111384 11.507376 6.929880 -1.928379 -1.211289 16.404213 6.805153 11.188036 -0.000002 10 C 2.106786 5.537321 4.282815 -0.050571 39.784707 0.50091115E+03 0.12072162E+05 9.871408 7.480555 0.643935 2.141994 0.999903 30.135694 84.728726 0.606657 0.418927 -1.073939 0.027523 -0.072445 0.032848 0.084172 0.072755 -0.034978 0.128368 0.187268 0.075534 -0.207128 0.095744 0.111384 11.507422 6.929904 -1.928390 1.211295 16.404287 -6.805184 11.188074 -0.000002 11 C 8.025679 6.627786 1.276065 -0.050572 39.784736 0.50091164E+03 0.12072177E+05 9.871412 7.480557 0.643936 2.141994 0.999903 30.135713 84.728781 0.606658 0.418927 -1.073939 0.072444 0.027523 0.032850 0.084171 -0.072755 -0.128368 -0.034979 -0.187267 0.075536 -0.207128 0.095744 0.111384 11.507425 16.404289 1.928391 6.805188 6.929906 1.211296 11.188081 -0.000004 12 C 1.016321 2.414214 7.289565 -0.050568 39.784556 0.50090902E+03 0.12072095E+05 9.871371 7.480530 0.643935 2.141994 0.999903 30.135663 84.728516 0.606660 0.418926 -1.073940 -0.072447 -0.027524 0.032847 0.084172 -0.072755 0.128368 0.034979 -0.187267 0.075538 -0.207129 0.095744 0.111384 11.507375 16.404213 1.928379 -6.805152 6.929879 -1.211288 11.188033 -0.000002 13 N 4.424251 6.685655 1.131741 -0.301602 43.519139 0.54253943E+03 0.13270307E+05 10.333704 7.697047 0.012095 1.995491 0.997600 29.702215 82.723033 0.611517 0.409495 -1.085661 0.018032 -0.000255 -0.007551 0.019551 0.031924 0.063064 -0.013334 -0.103505 0.025367 -0.102386 0.044584 0.057802 12.193898 17.943622 -2.154095 -7.370946 7.117337 1.337066 11.520734 0.000003 14 N 4.617749 2.356345 7.145241 -0.301601 43.519124 0.54253906E+03 0.13270298E+05 10.333707 7.697048 0.012094 1.995491 0.997600 29.702194 82.723008 0.611516 0.409495 -1.085661 -0.018030 0.000255 -0.007554 0.019550 0.031924 -0.063063 0.013333 -0.103506 0.025365 -0.102386 0.044583 0.057803 12.193903 17.943628 -2.154094 7.370951 7.117338 -1.337066 11.520741 0.000003 15 N 6.877345 8.945251 10.151991 -0.301601 43.519118 0.54253917E+03 0.13270299E+05 10.333699 7.697044 0.012093 1.995490 0.997600 29.702211 82.723008 0.611517 0.409495 -1.085661 0.000255 0.018031 -0.007552 0.019551 -0.031924 0.013334 0.063063 0.103507 0.025366 -0.102387 0.044583 0.057803 12.193891 7.117333 2.154091 -1.337065 17.943608 -7.370942 11.520731 0.000004 16 N 2.164655 0.096749 4.138491 -0.301601 43.519193 0.54253994E+03 0.13270327E+05 10.333725 7.697059 0.012096 1.995492 0.997600 29.702202 82.723096 0.611515 0.409496 -1.085660 -0.000255 -0.018031 -0.007552 0.019551 -0.031924 -0.013333 -0.063063 0.103505 0.025364 -0.102385 0.044582 0.057803 12.193926 7.117351 2.154100 1.337070 17.943668 7.370966 11.520759 0.000002 17 N 0.096749 2.164655 7.888509 -0.301603 43.519174 0.54253997E+03 0.13270323E+05 10.333708 7.697050 0.012093 1.995490 0.997600 29.702233 82.723086 0.611517 0.409495 -1.085661 -0.018032 -0.000256 0.007551 0.019551 -0.031924 0.063064 0.013333 -0.103505 0.025366 -0.102386 0.044584 0.057803 12.193902 17.943630 2.154094 -7.370949 7.117338 -1.337066 11.520738 0.000002 18 N 8.945251 6.877345 1.875009 -0.301600 43.519102 0.54253875E+03 0.13270288E+05 10.333704 7.697046 0.012095 1.995491 0.997600 29.702184 82.722972 0.611516 0.409495 -1.085661 0.018030 0.000255 0.007554 0.019550 -0.031924 -0.063063 -0.013334 -0.103506 0.025366 -0.102386 0.044584 0.057802 12.193898 17.943621 2.154095 7.370947 7.117337 1.337067 11.520736 0.000003 19 N 6.685655 4.424251 10.895259 -0.301602 43.519149 0.54253962E+03 0.13270313E+05 10.333705 7.697048 0.012093 1.995490 0.997600 29.702221 82.723051 0.611517 0.409495 -1.085661 -0.000255 0.018031 0.007553 0.019550 0.031924 0.013334 -0.063064 0.103506 0.025367 -0.102387 0.044584 0.057803 12.193898 7.117337 -2.154093 -1.337066 17.943620 7.370948 11.520738 0.000003 20 N 2.356345 4.617749 4.881759 -0.301602 43.519163 0.54253964E+03 0.13270315E+05 10.333713 7.697052 0.012095 1.995491 0.997600 29.702209 82.723058 0.611516 0.409495 -1.085661 0.000256 -0.018032 0.007551 0.019551 0.031924 -0.013333 0.063063 0.103505 0.025363 -0.102386 0.044582 0.057804 12.193910 7.117343 -2.154098 1.337067 17.943646 -7.370954 11.520743 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000036 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= 112576 The rms potential error without charges in kcal/mol is= 1.62711 The rms potential error with partial charges in kcal/mol is= 0.46234 The RRMSE value at monopole order= 0.28415 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45712 The RRMSE value at monopole order with cloud penetration is= 0.28094 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26985 The RRMSE value at dipole order= 0.16585 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26056 The RRMSE value at dipole order with cloud penetration= 0.16014 ****************************************************** 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.