23 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.506000 0.000000 0.000000 }, { -0.030940 7.945940 0.000000 }, { -0.030940 -2.468774 7.552689 }] Co 2.753000 0.000000 0.000000 1.021325 Co -0.030940 -1.213280 6.642212 1.047675 Co -0.030940 6.690446 0.910477 1.047657 H 0.853263 4.498396 6.203023 0.518699 H 4.590857 0.978770 1.349666 0.518699 C 1.862255 -0.989237 4.283130 0.189412 C 3.116198 6.364732 4.650191 0.194829 C 3.581865 1.098659 7.162215 0.189412 C 2.327922 3.034615 0.058156 0.194830 C 3.581865 6.466403 3.269559 0.189409 C 2.327922 -0.887566 2.902498 0.194808 C 1.862255 4.378507 0.390474 0.189409 C 3.116198 2.442551 7.494533 0.194809 O 0.807316 -0.653473 4.857890 -0.429713 O 3.642948 5.930298 5.715497 -0.473266 O 4.636804 0.656665 6.664493 -0.429713 O 1.801172 1.887054 0.140102 -0.473266 O 4.636804 6.130639 2.694799 -0.429735 O 1.801172 -0.453132 1.837192 -0.473255 O 0.807316 4.820501 0.888196 -0.429736 O 3.642948 3.590112 7.412587 -0.473256 O 0.909596 4.921781 6.786846 -1.039515 O 4.534524 0.555385 0.765843 -1.039516 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 2.753000 0.000000 0.000000 1.021325 82.486481 0.16156735E+04 0.49141172E+05 15.537659 13.172806 0.742988 2.130322 0.995632 43.613980 113.218439 0.500011 0.402749 -1.151692 -0.000000 0.000009 -0.000006 0.000011 0.030323 0.041813 0.015185 0.140362 -0.120481 -0.061109 -0.048393 0.109502 18.033519 18.359002 -0.271293 -0.374093 19.321602 -4.438485 16.419953 2.794970 2 Co -0.030940 -1.213280 6.642212 1.047675 86.624378 0.17624328E+04 0.54559254E+05 15.658738 13.497597 0.774161 2.144262 0.996839 43.089278 111.350494 0.510409 0.387643 -1.167515 0.000000 -0.036366 0.026373 0.044922 -0.017319 -0.023884 -0.058569 0.002310 -0.078901 -0.078183 0.023716 0.054467 17.585446 21.467432 -0.245352 -0.338327 16.254461 -1.866189 15.034446 2.798350 3 Co -0.030940 6.690446 0.910477 1.047657 86.626871 0.17624937E+04 0.54561521E+05 15.658874 13.497697 0.774295 2.144295 0.996839 43.090167 111.352571 0.510416 0.387635 -1.167523 0.000000 0.036372 -0.026377 0.044930 -0.017277 -0.023823 -0.058512 0.002382 -0.078891 -0.078097 0.023708 0.054389 17.585611 21.467681 -0.245351 -0.338327 16.254584 -1.866201 15.034568 2.798305 4 H 0.853263 4.498396 6.203023 0.518699 0.233130 0.11973433E+01 0.75182000E+01 0.710695 0.713280 -1.403381 2.514724 0.999922 1.545306 3.790147 0.612179 1.593428 -0.652641 -0.001495 -0.016730 -0.023070 0.028537 0.000718 0.000990 0.010335 -0.005345 0.018857 -0.007966 -0.005891 0.013857 0.708709 0.678000 0.005996 0.008268 0.714741 0.028520 0.733386 0.001479 5 H 4.590857 0.978770 1.349666 0.518699 0.233129 0.11973401E+01 0.75181752E+01 0.710694 0.713279 -1.403381 2.514725 0.999922 1.545304 3.790141 0.612179 1.593429 -0.652641 0.001495 0.016730 0.023070 0.028537 0.000718 0.000990 0.010335 -0.005344 0.018859 -0.007966 -0.005891 0.013857 0.708708 0.678000 0.005996 0.008268 0.714740 0.028520 0.733385 0.001479 6 C 1.862255 -0.989237 4.283130 0.189412 35.710794 0.36175666E+03 0.80986184E+04 9.326799 6.403292 0.272743 2.106641 0.999542 25.607462 71.137772 0.643710 0.425032 -1.061947 -0.116846 0.036077 0.048139 0.131423 0.050265 0.058354 -0.002891 -0.146834 -0.087880 -0.113032 0.007613 0.105419 11.190119 14.559787 -2.418817 -4.626454 5.287072 0.287943 13.723498 0.004829 7 C 3.116198 6.364732 4.650191 0.194829 38.184511 0.36706205E+03 0.82569597E+04 9.811085 6.475106 0.173131 2.072240 0.999528 25.756900 71.998218 0.635682 0.428337 -1.058659 0.065532 -0.058890 0.114925 0.144811 0.030838 -0.028182 0.040711 -0.095744 -0.239193 -0.102061 -0.000445 0.102506 12.207389 10.221629 -2.133283 3.317802 6.106846 -3.463839 20.293692 0.005633 8 C 3.581865 1.098659 7.162215 0.189412 35.710795 0.36175662E+03 0.80986178E+04 9.326801 6.403292 0.272741 2.106640 0.999542 25.607465 71.137792 0.643710 0.425032 -1.061946 0.116846 -0.034548 -0.049248 0.131423 0.039849 0.065908 -0.036991 -0.042513 0.225082 -0.113032 0.007613 0.105419 11.190121 14.559788 -3.645974 -3.736530 12.739044 2.723795 6.271530 0.004831 9 C 2.327922 3.034615 0.058156 0.194830 38.184492 0.36706193E+03 0.82569553E+04 9.811079 6.475103 0.173134 2.072241 0.999528 25.756886 71.998149 0.635682 0.428337 -1.058659 -0.065532 -0.127534 0.020269 0.144811 -0.036369 0.020556 -0.016606 0.079603 0.286852 -0.102061 -0.000445 0.102507 12.207382 10.221622 3.816398 -0.996876 20.970074 1.394563 5.430451 0.005637 10 C 3.581865 6.466403 3.269559 0.189409 35.710465 0.36175246E+03 0.80985028E+04 9.326757 6.403263 0.272713 2.106636 0.999542 25.607305 71.137294 0.643710 0.425033 -1.061946 0.116852 -0.036071 -0.048133 0.131424 0.050259 0.058357 -0.002889 -0.146838 -0.087910 -0.113034 0.007611 0.105422 11.190069 14.559741 -2.418810 -4.626434 5.287051 0.287943 13.723415 0.004841 11 C 2.327922 -0.887566 2.902498 0.194808 38.185102 0.36706877E+03 0.82571474E+04 9.811162 6.475152 0.173145 2.072240 0.999528 25.757192 71.999168 0.635682 0.428335 -1.058660 -0.065528 0.058903 -0.114921 0.144811 0.030841 -0.028177 0.040709 -0.095755 -0.239207 -0.102061 -0.000453 0.102514 12.207486 10.221725 -2.133303 3.317835 6.106887 -3.463861 20.293848 0.005651 12 C 1.862255 4.378507 0.390474 0.189409 35.710444 0.36175220E+03 0.80984957E+04 9.326754 6.403261 0.272711 2.106636 0.999542 25.607299 71.137277 0.643710 0.425033 -1.061946 -0.116852 0.034544 0.049240 0.131424 0.039853 0.065903 -0.036994 -0.042500 0.225103 -0.113034 0.007611 0.105423 11.190065 14.559739 -3.645954 -3.736516 12.738955 2.723774 6.271501 0.004839 13 C 3.116198 2.442551 7.494533 0.194809 38.185119 0.36706894E+03 0.82571527E+04 9.811167 6.475155 0.173140 2.072238 0.999528 25.757193 71.999187 0.635681 0.428335 -1.058660 0.065528 0.127534 -0.020282 0.144811 -0.036365 0.020559 -0.016611 0.079603 0.286868 -0.102061 -0.000453 0.102514 12.207493 10.221728 3.816439 -0.996886 20.970256 1.394581 5.430495 0.005647 14 O 0.807316 -0.653473 4.857890 -0.429713 35.341993 0.47513942E+03 0.11101114E+05 8.600699 6.823527 0.290931 2.161192 0.997670 26.433181 69.034163 0.713399 0.367475 -1.129669 0.077515 -0.009052 -0.067796 0.103377 0.012946 -0.048789 0.033852 0.006348 -0.113086 -0.078695 0.028167 0.050528 9.724621 13.036362 -1.243240 -5.215378 5.343057 0.923107 10.794443 0.037770 15 O 3.642948 5.930298 5.715497 -0.473266 42.059196 0.55406462E+03 0.13445901E+05 9.671817 7.349604 0.159616 2.099196 0.998796 27.478704 73.029245 0.690364 0.365594 -1.131642 -0.038826 0.006721 -0.107007 0.114031 -0.001172 0.048366 -0.012973 -0.076985 0.087201 -0.075611 0.019460 0.056151 11.492417 9.265941 -0.667410 3.887455 7.276878 -3.854785 17.934433 0.053091 16 O 4.636804 0.656665 6.664493 -0.429713 35.342018 0.47513976E+03 0.11101124E+05 8.600704 6.823530 0.290925 2.161191 0.997670 26.433188 69.034197 0.713399 0.367475 -1.129668 -0.077515 0.061628 0.029669 0.103378 -0.050396 -0.002853 0.011556 0.074561 0.091549 -0.078695 0.028167 0.050528 9.724627 13.036371 -4.571000 -2.802110 9.722993 2.354791 6.414516 0.037770 17 O 1.801172 1.887054 0.140102 -0.473266 42.059158 0.55406417E+03 0.13445886E+05 9.671808 7.349599 0.159625 2.099199 0.998796 27.478695 73.029184 0.690364 0.365593 -1.131643 0.038826 0.103799 0.026859 0.114031 0.046337 0.013913 -0.008960 -0.089262 0.050371 -0.075611 0.019461 0.056151 11.492406 9.265932 3.902416 0.573440 19.182404 0.036826 6.028883 0.053090 18 O 4.636804 6.130639 2.694799 -0.429735 35.342506 0.47514726E+03 0.11101353E+05 8.600824 6.823618 0.290869 2.161171 0.997671 26.433259 69.034751 0.713388 0.367479 -1.129665 -0.077503 0.009050 0.067809 0.103376 0.012946 -0.048782 0.033848 0.006326 -0.113094 -0.078690 0.028176 0.050514 9.724771 13.036583 -1.243263 -5.215474 5.343122 0.923122 10.794609 0.037763 19 O 1.801172 -0.453132 1.837192 -0.473255 42.059401 0.55406762E+03 0.13445998E+05 9.671859 7.349635 0.159575 2.099181 0.998796 27.478773 73.029602 0.690360 0.365595 -1.131641 0.038821 -0.006706 0.107008 0.114030 -0.001168 0.048374 -0.012970 -0.076984 0.087200 -0.075617 0.019464 0.056153 11.492468 9.265996 -0.667411 3.887479 7.276903 -3.854795 17.934504 0.053095 20 O 0.807316 4.820501 0.888196 -0.429736 35.342526 0.47514753E+03 0.11101361E+05 8.600829 6.823621 0.290863 2.161169 0.997671 26.433264 69.034779 0.713388 0.367479 -1.129665 0.077503 -0.061641 -0.029670 0.103377 -0.050390 -0.002851 0.011547 0.074550 0.091574 -0.078690 0.028176 0.050515 9.724777 13.036593 -4.571082 -2.802163 9.723136 2.354831 6.414600 0.037765 21 O 3.642948 3.590112 7.412587 -0.473256 42.059508 0.55406940E+03 0.13446051E+05 9.671874 7.349645 0.159581 2.099182 0.998796 27.478812 73.029730 0.690360 0.365595 -1.131641 -0.038822 -0.103796 -0.026873 0.114030 0.046343 0.013920 -0.008957 -0.089259 0.050375 -0.075617 0.019464 0.056152 11.492486 9.266010 3.902450 0.573448 19.182528 0.036831 6.028920 0.053096 22 O 0.909596 4.921781 6.786846 -1.039515 43.065887 0.86243975E+03 0.23486036E+05 10.031097 9.291480 -0.379688 1.855024 0.997675 34.295189 98.021903 0.599174 0.375381 -1.119003 0.001031 0.018688 0.025761 0.031843 -0.007964 -0.010992 0.074043 -0.026934 0.123759 -0.060852 -0.035506 0.096358 10.708569 11.500460 0.236041 0.325482 10.835949 -1.601025 9.789297 0.099671 23 O 4.534524 0.555385 0.765843 -1.039516 43.065885 0.86243967E+03 0.23486032E+05 10.031094 9.291478 -0.379685 1.855025 0.997675 34.295189 98.021882 0.599174 0.375381 -1.119004 -0.001031 -0.018680 -0.025767 0.031842 -0.007974 -0.010986 0.074045 -0.026940 0.123740 -0.060853 -0.035506 0.096358 10.708566 11.500455 0.236038 0.325485 10.835960 -1.601020 9.789283 0.099671 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.999273 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= 5772 The rms potential error without charges in kcal/mol is= 2.93569 The rms potential error with partial charges in kcal/mol is= 0.66580 The RRMSE value at monopole order= 0.22679 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65614 The RRMSE value at monopole order with cloud penetration is= 0.22350 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63552 The RRMSE value at dipole order= 0.21648 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62037 The RRMSE value at dipole order with cloud penetration= 0.21132 ****************************************************** 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.