22 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.497000 0.000000 0.000000 }, { -1.726367 7.542553 0.000000 }, { -1.726367 -3.964167 6.416813 }] Co 2.026770 5.930735 0.879873 1.019044 Co -1.721730 -2.368487 5.508000 1.019057 H 0.077418 3.260249 3.049270 0.128582 H 0.119592 0.959365 3.175681 0.149797 H 3.825918 0.880659 4.376266 0.128593 H 3.868092 2.197488 2.485232 0.149804 C -0.841993 3.563515 4.983233 0.668521 C -0.244570 2.690528 3.932287 -0.149389 C -0.252416 1.365195 3.883134 -0.231192 C -0.831313 0.450104 4.901547 0.667569 C 2.906507 2.366586 5.650710 0.668495 C 3.503930 1.931315 4.355668 -0.149377 C 3.496084 2.586058 3.202311 -0.231199 C 2.917187 3.933419 2.959049 0.667583 O -0.434732 3.556698 6.164761 -0.589480 O -1.720632 4.358564 4.550804 -0.538139 O -0.875484 0.745111 6.114132 -0.582052 O -1.241249 -0.654774 4.445119 -0.543312 O 3.313768 3.375352 6.265890 -0.589452 O 2.027868 1.580841 6.099822 -0.538125 O 2.873016 4.809975 3.847329 -0.582021 O 2.507251 4.125808 1.779190 -0.543305 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 Co 2.026770 5.930735 0.879873 1.019044 95.318870 0.20449479E+04 0.65655069E+05 15.976084 13.929176 0.548586 2.052349 0.998735 44.330811 116.392131 0.536192 0.355795 -1.193666 -0.034245 -0.001935 0.006908 0.034989 -0.048519 -0.032433 0.076194 -0.059052 -0.348376 -0.142972 0.001727 0.141245 17.640423 15.770606 -1.744599 3.633389 15.990442 -5.077282 21.160220 2.825024 2 Co -1.721730 -2.368487 5.508000 1.019057 95.325163 0.20451121E+04 0.65661556E+05 15.976553 13.929538 0.548574 2.052327 0.998735 44.333004 116.398369 0.536197 0.355785 -1.193676 -0.034223 0.006855 0.001974 0.034959 -0.001688 -0.058087 -0.056994 0.155607 0.298274 -0.142455 0.001424 0.141031 17.640980 15.771043 4.008251 0.425343 24.273531 0.039219 12.878365 2.825133 3 H 0.077418 3.260249 3.049270 0.128582 1.473511 0.12253109E+02 0.13398641E+03 2.146715 2.045364 -1.316448 2.234568 0.993928 4.081188 12.107015 0.437487 1.280343 -0.707968 0.011093 0.026267 -0.036813 0.046564 -0.002882 -0.009260 -0.007261 -0.025708 0.007132 -0.019264 0.003474 0.015790 2.190701 2.019826 0.266739 -0.408723 2.116452 -0.515286 2.435825 0.000258 4 H 0.119592 0.959365 3.175681 0.149797 0.865521 0.61930291E+01 0.57319725E+02 1.538783 1.488815 -0.884293 2.494947 0.999607 3.163847 8.744235 0.493055 1.342176 -0.696981 0.017734 -0.017595 -0.025170 0.035463 -0.002750 -0.009495 0.001731 -0.013543 0.004623 -0.013628 0.003806 0.009822 1.551397 1.411738 -0.099368 -0.236957 1.533724 0.244844 1.708730 0.000242 5 H 3.825918 0.880659 4.376266 0.128593 1.473315 0.12251028E+02 0.13395752E+03 2.146510 2.045180 -1.316309 2.234645 0.993931 4.080818 12.105508 0.437512 1.280330 -0.707972 0.011094 -0.045127 0.002995 0.046567 -0.006361 -0.007315 -0.007397 -0.025486 0.007827 -0.019262 0.003475 0.015787 2.190485 2.019635 -0.487835 0.012113 2.808099 -0.087798 1.743720 0.000259 6 H 3.868092 2.197488 2.485232 0.149804 0.865516 0.61929830E+01 0.57319221E+02 1.538781 1.488812 -0.884328 2.494936 0.999607 3.163826 8.744186 0.493054 1.342181 -0.696980 0.017734 -0.012166 -0.028197 0.035462 -0.006630 -0.007329 -0.001221 -0.008772 0.018946 -0.013627 0.003808 0.009819 1.551396 1.411737 -0.149367 -0.209077 1.441431 0.187832 1.801020 0.000240 7 C -0.841993 3.563515 4.983233 0.668521 20.888041 0.23977679E+03 0.49432612E+04 7.147425 5.636594 -0.382682 1.948004 0.998774 21.930586 62.494983 0.597919 0.496887 -1.000643 -0.005655 0.043878 0.034609 0.056170 0.092525 -0.024285 -0.028969 -0.030709 -0.161594 -0.066867 -0.061690 0.128556 7.908986 8.054235 -3.354203 1.250545 7.557364 0.331224 8.115360 -0.003020 8 C -0.244570 2.690528 3.932287 -0.149389 35.151022 0.51710320E+03 0.12650653E+05 9.240279 7.551721 0.184487 2.034663 0.999015 29.935330 86.771189 0.605375 0.413567 -1.069844 0.012928 -0.020047 0.003794 0.024154 0.001008 0.042576 -0.010347 0.071630 -0.048487 -0.044006 -0.022123 0.066129 10.107174 7.158056 -0.940598 -2.167934 14.566976 0.722997 8.596490 0.006607 9 C -0.252416 1.365195 3.883134 -0.231192 33.922507 0.48094669E+03 0.11631589E+05 9.221651 7.427637 0.011700 1.974183 0.998822 30.730376 90.502054 0.588747 0.430166 -1.052377 0.016645 -0.005161 -0.000735 0.017442 -0.016876 0.034450 0.029647 0.047519 -0.025194 -0.058808 0.010063 0.048745 10.195771 6.592493 1.338362 -1.783799 15.598285 -1.449994 8.396534 0.001539 10 C -0.831313 0.450104 4.901547 0.667569 21.581298 0.23535815E+03 0.48306330E+04 7.298990 5.563543 -0.256785 1.987644 0.999245 21.850888 62.170619 0.605099 0.493179 -1.002316 -0.003206 -0.034811 0.023443 0.042092 -0.068459 0.008936 0.009750 0.100793 -0.118949 -0.070459 -0.034464 0.104923 8.285688 5.318689 2.603490 0.077302 11.120031 0.494718 8.418346 0.000839 11 C 2.906507 2.366586 5.650710 0.668495 20.888210 0.23977917E+03 0.49433139E+04 7.147386 5.636564 -0.382384 1.948097 0.998775 21.930731 62.495065 0.597930 0.496877 -1.000650 -0.005659 0.006386 0.055519 0.056171 -0.069282 0.065938 -0.055949 0.012969 -0.030547 -0.066856 -0.061681 0.128536 7.908942 8.054201 2.826791 -2.196292 7.664996 0.397708 8.007631 -0.003016 12 C 3.503930 1.931315 4.355668 -0.149377 35.149904 0.51708488E+03 0.12650047E+05 9.239996 7.551530 0.184604 2.034705 0.999015 29.934568 86.767414 0.605392 0.413561 -1.069852 0.012934 0.013759 -0.015070 0.024160 0.035699 0.023239 0.000551 0.054008 -0.101393 -0.044009 -0.022132 0.066141 10.106844 7.157848 -1.349928 -1.939568 9.598729 -2.345902 13.563956 0.006617 13 C 3.496084 2.586058 3.202311 -0.231199 33.921874 0.48093801E+03 0.11631309E+05 9.221489 7.427541 0.011751 1.974204 0.998821 30.730006 90.500261 0.588755 0.430162 -1.052381 0.016651 0.002080 -0.004776 0.017447 0.038183 0.003755 0.018257 0.065933 0.030072 -0.058800 0.010048 0.048751 10.195565 6.592411 -2.220915 0.201057 11.682198 -3.868902 12.312087 0.001530 14 C 2.917187 3.933419 2.959049 0.667583 21.581138 0.23535680E+03 0.48305966E+04 7.298958 5.563535 -0.256912 1.987603 0.999245 21.850719 62.170001 0.605098 0.493181 -1.002315 -0.003209 0.038241 -0.017294 0.042092 0.043595 -0.053561 0.000308 0.116103 -0.073095 -0.070479 -0.034468 0.104947 8.285638 5.318674 -1.302536 2.255526 8.722127 -0.986546 10.816112 0.000855 15 O -0.434732 3.556698 6.164761 -0.589480 35.143438 0.57302501E+03 0.14009029E+05 8.442458 7.392557 0.417426 2.157397 0.998929 28.662524 76.199667 0.700527 0.357641 -1.139057 -0.002425 0.035449 -0.044877 0.057241 0.065480 0.026022 -0.036949 -0.019038 0.040330 -0.091377 0.028546 0.062832 8.920589 7.805496 -1.357063 3.286822 7.138679 -0.966678 11.817592 0.036858 16 O -1.720632 4.358564 4.550804 -0.538139 36.006290 0.52089264E+03 0.12397980E+05 8.587199 7.003029 0.462436 2.194349 0.998818 27.336300 71.022573 0.728867 0.353065 -1.146090 0.035881 0.013958 -0.011281 0.040119 -0.001068 0.029671 -0.047268 0.026658 -0.177244 -0.087228 0.029301 0.057927 9.676464 12.451778 -5.607015 1.476956 10.647179 -1.206322 5.930434 0.044894 17 O -0.875484 0.745111 6.114132 -0.582052 37.411981 0.60782378E+03 0.15126249E+05 8.944502 7.723845 0.177952 2.083966 0.997820 28.995224 78.547088 0.668701 0.368062 -1.127480 0.014497 0.004443 -0.027064 0.031022 -0.078660 0.024747 0.041889 0.105976 0.076339 -0.123436 0.041210 0.082226 9.609101 7.164886 1.199380 2.092134 7.905043 2.250127 13.757374 0.049905 18 O -1.241249 -0.654774 4.445119 -0.543312 43.535028 0.55970484E+03 0.13582662E+05 9.884497 7.313983 0.329415 2.150996 0.998002 27.704156 73.019650 0.704207 0.358410 -1.140164 0.031817 0.009408 -0.026842 0.042677 0.004388 0.014628 0.037265 -0.025006 -0.214666 -0.083751 0.022961 0.060790 11.863129 7.510214 4.169217 1.075605 21.004148 2.453844 7.075024 0.036657 19 O 3.313768 3.375352 6.265890 -0.589452 35.144752 0.57305077E+03 0.14009872E+05 8.442863 7.392890 0.416965 2.157270 0.998927 28.662426 76.200971 0.700484 0.357657 -1.139040 -0.002416 -0.056801 0.006577 0.057231 -0.012225 0.069396 -0.011794 -0.059801 -0.081852 -0.091387 0.028575 0.062812 8.921032 7.805907 3.509733 0.572960 11.390195 1.659493 7.566996 0.036864 20 O 2.027868 1.580841 6.099822 -0.538125 36.006013 0.52088591E+03 0.12397807E+05 8.587281 7.003087 0.461903 2.194204 0.998814 27.335759 71.021643 0.728846 0.353076 -1.146079 0.035868 -0.016948 0.005930 0.040111 0.025814 0.014644 -0.054799 0.038868 -0.140623 -0.087204 0.029255 0.057950 9.676562 12.451908 4.203502 -3.993908 8.312227 -2.648915 8.265551 0.044879 21 O 2.873016 4.809975 3.847329 -0.582021 37.410127 0.60778668E+03 0.15125075E+05 8.944150 7.723562 0.177924 2.083960 0.997822 28.994647 78.544529 0.668720 0.368057 -1.127485 0.014496 -0.025353 -0.010449 0.031018 0.062399 -0.053941 0.059474 0.077449 -0.009212 -0.123425 0.041176 0.082249 9.608709 7.164611 1.149472 2.119825 10.128156 3.623649 11.533359 0.049928 22 O 2.507251 4.125808 1.779190 -0.543305 43.534978 0.55970611E+03 0.13582700E+05 9.884486 7.313993 0.329316 2.150963 0.998001 27.704171 73.019704 0.704206 0.358410 -1.140163 0.031816 -0.027779 -0.006099 0.042675 0.010148 0.011421 -0.036929 0.095135 0.145472 -0.083798 0.023009 0.060789 11.863097 7.510216 -1.276134 4.112231 8.728215 -5.129900 19.350861 0.036670 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999765 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= 1440 The rms potential error without charges in kcal/mol is= 5.47526 The rms potential error with partial charges in kcal/mol is= 0.93022 The RRMSE value at monopole order= 0.16989 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.91321 The RRMSE value at monopole order with cloud penetration is= 0.16679 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66081 The RRMSE value at dipole order= 0.12069 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64196 The RRMSE value at dipole order with cloud penetration= 0.11725 ****************************************************** 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.