190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.440000 0.000000 0.000000 }, { -7.720000 13.371432 0.000000 }, { 0.000000 0.000000 16.254000 }] Yb 7.720000 4.457233 12.190500 1.115603 Yb 0.000000 8.914199 12.190500 1.115603 Yb 0.000000 8.914199 4.063500 1.115606 Yb 7.720000 4.457233 4.063500 1.115606 Mn 7.720000 0.000000 0.000000 1.261661 Mn 3.860000 6.685716 0.000000 1.261720 Mn -3.860000 6.685716 0.000000 1.262334 Mn 7.720000 0.000000 8.127000 1.262130 Mn -3.860000 6.685716 8.127000 1.261608 Mn 3.860000 6.685716 8.127000 1.261681 H 4.041420 0.795600 13.713500 0.127560 H 6.388300 9.473660 13.713500 0.127582 H 12.730280 3.102172 13.713500 0.127591 H 3.678580 12.575832 13.713500 0.127562 H 1.331700 3.897772 13.713500 0.127583 H -5.010280 10.269260 13.713500 0.127591 H -3.678580 12.575832 10.667500 0.127683 H -1.331700 3.897772 10.667500 0.127643 H 5.010280 10.269260 10.667500 0.127678 H 11.398580 0.795600 10.667500 0.127682 H 9.051700 9.473660 10.667500 0.127640 H 2.709720 3.102172 10.667500 0.127676 H 3.678580 12.575832 2.540500 0.127562 H 1.331700 3.897772 2.540500 0.127583 H -5.010280 10.269260 2.540500 0.127592 H 4.041420 0.795600 2.540500 0.127562 H 6.388300 9.473660 2.540500 0.127583 H 12.730280 3.102172 2.540500 0.127592 H 11.398580 0.795600 5.586500 0.127679 H 9.051700 9.473660 5.586500 0.127638 H 2.709720 3.102172 5.586500 0.127672 H -3.678580 12.575832 5.586500 0.127678 H -1.331700 3.897772 5.586500 0.127638 H 5.010280 10.269260 5.586500 0.127671 H 2.348424 1.355863 12.190500 0.099512 H 7.720000 10.659706 12.190500 0.099511 H 13.091576 1.355863 12.190500 0.099598 H 5.371576 12.015569 12.190500 0.099509 H 0.000000 2.711726 12.190500 0.099508 H -5.371576 12.015569 12.190500 0.099595 H 5.371576 12.015569 4.063500 0.099512 H 0.000000 2.711726 4.063500 0.099511 H -5.371576 12.015569 4.063500 0.099598 H 2.348424 1.355863 4.063500 0.099510 H 7.720000 10.659706 4.063500 0.099509 H 13.091576 1.355863 4.063500 0.099596 C 4.167256 1.478880 13.095848 -0.144175 C 5.359996 2.180881 13.048711 0.133524 C 6.554280 1.906766 13.984942 0.559581 C 6.917120 9.023042 13.095848 -0.144150 C 6.928700 7.639099 13.048711 0.133548 C 6.094168 6.741876 13.984942 0.559540 C 12.075624 2.869509 13.095848 -0.143998 C 10.871304 3.551452 13.048711 0.133484 C 10.511552 4.722790 13.984942 0.559560 C 3.552744 11.892552 13.095848 -0.144176 C 2.360004 11.190551 13.048711 0.133524 C 1.165720 11.464666 13.984942 0.559581 C 0.802880 4.348390 13.095848 -0.144151 C 0.791300 5.732333 13.048711 0.133549 C 1.625832 6.629556 13.984942 0.559539 C -4.355624 10.501923 13.095848 -0.143999 C -3.151304 9.819980 13.048711 0.133484 C -2.791552 8.648642 13.984942 0.559559 C -3.552744 11.892552 11.285152 -0.144059 C -2.360004 11.190551 11.332289 0.133500 C -1.165720 11.464666 10.396058 0.559522 C -0.802880 4.348390 11.285152 -0.144228 C -0.791300 5.732333 11.332289 0.133543 C -1.625832 6.629556 10.396058 0.559569 C 4.355624 10.501923 11.285152 -0.144207 C 3.151304 9.819980 11.332289 0.133545 C 2.791552 8.648642 10.396058 0.559539 C 11.272744 1.478880 11.285152 -0.144057 C 10.080004 2.180881 11.332289 0.133500 C 8.885720 1.906766 10.396058 0.559522 C 8.522880 9.023042 11.285152 -0.144226 C 8.511300 7.639099 11.332289 0.133543 C 9.345832 6.741876 10.396058 0.559569 C 3.364376 2.869509 11.285152 -0.144206 C 4.568696 3.551452 11.332289 0.133545 C 4.928448 4.722790 10.396058 0.559540 C 3.552744 11.892552 3.158152 -0.144176 C 2.360004 11.190551 3.205289 0.133524 C 1.165720 11.464666 2.269058 0.559581 C 0.802880 4.348390 3.158152 -0.144151 C 0.791300 5.732333 3.205289 0.133549 C 1.625832 6.629556 2.269058 0.559539 C -4.355624 10.501923 3.158152 -0.143999 C -3.151304 9.819980 3.205289 0.133485 C -2.791552 8.648642 2.269058 0.559559 C 4.167256 1.478880 3.158152 -0.144175 C 5.359996 2.180881 3.205289 0.133524 C 6.554280 1.906766 2.269058 0.559581 C 6.917120 9.023042 3.158152 -0.144150 C 6.928700 7.639099 3.205289 0.133549 C 6.094168 6.741876 2.269058 0.559540 C 12.075624 2.869509 3.158152 -0.143999 C 10.871304 3.551452 3.205289 0.133484 C 10.511552 4.722790 2.269058 0.559560 C 11.272744 1.478880 4.968848 -0.144057 C 10.080004 2.180881 4.921711 0.133499 C 8.885720 1.906766 5.857942 0.559523 C 8.522880 9.023042 4.968848 -0.144226 C 8.511300 7.639099 4.921711 0.133543 C 9.345832 6.741876 5.857942 0.559569 C 3.364376 2.869509 4.968848 -0.144206 C 4.568696 3.551452 4.921711 0.133545 C 4.928448 4.722790 5.857942 0.559540 C -3.552744 11.892552 4.968848 -0.144057 C -2.360004 11.190551 4.921711 0.133499 C -1.165720 11.464666 5.857942 0.559523 C -0.802880 4.348390 4.968848 -0.144226 C -0.791300 5.732333 4.921711 0.133543 C -1.625832 6.629556 5.857942 0.559569 C 4.355624 10.501923 4.968848 -0.144206 C 3.151304 9.819980 4.921711 0.133545 C 2.791552 8.648642 5.857942 0.559539 C 3.153234 1.820520 12.190500 -0.049491 C 7.720000 9.730391 12.190500 -0.049486 C 12.286766 1.820520 12.190500 -0.049390 C 4.566766 11.550912 12.190500 -0.049491 C 0.000000 3.641041 12.190500 -0.049486 C -4.566766 11.550912 12.190500 -0.049389 C 4.566766 11.550912 4.063500 -0.049492 C 0.000000 3.641041 4.063500 -0.049487 C -4.566766 11.550912 4.063500 -0.049391 C 3.153234 1.820520 4.063500 -0.049491 C 7.720000 9.730391 4.063500 -0.049486 C 12.286766 1.820520 4.063500 -0.049390 N 5.569980 3.215829 12.190500 -0.247049 N 7.720000 6.939773 12.190500 -0.247055 N 9.870020 3.215829 12.190500 -0.246549 N 2.150020 10.155603 12.190500 -0.247048 N 0.000000 6.431659 12.190500 -0.247054 N -2.150020 10.155603 12.190500 -0.246548 N 2.150020 10.155603 4.063500 -0.247048 N 0.000000 6.431659 4.063500 -0.247054 N -2.150020 10.155603 4.063500 -0.246548 N 5.569980 3.215829 4.063500 -0.247049 N 7.720000 6.939773 4.063500 -0.247055 N 9.870020 3.215829 4.063500 -0.246549 O 7.572548 2.697018 13.882541 -0.530310 O 6.442340 0.902572 14.747254 -0.549484 O 6.269412 5.464904 13.882541 -0.530181 O 5.280480 7.340916 14.747254 -0.549448 O 9.318040 5.209510 13.882541 -0.529966 O 11.437180 5.127944 14.747254 -0.549311 O 0.147452 10.674414 13.882541 -0.530310 O 1.277660 12.468860 14.747254 -0.549485 O 1.450588 7.906528 13.882541 -0.530183 O 2.439520 6.030516 14.747254 -0.549449 O -1.598040 8.161922 13.882541 -0.529966 O -3.717180 8.243488 14.747254 -0.549311 O -0.147452 10.674414 10.498459 -0.529963 O -1.277660 12.468860 9.633746 -0.549251 O -1.450588 7.906528 10.498459 -0.530300 O -2.439520 6.030516 9.633746 -0.549509 O 1.598040 8.161922 10.498459 -0.530184 O 3.717180 8.243488 9.633746 -0.549452 O 7.867452 2.697018 10.498459 -0.529961 O 8.997660 0.902572 9.633746 -0.549250 O 9.170588 5.464904 10.498459 -0.530300 O 10.159520 7.340916 9.633746 -0.549508 O 6.121960 5.209510 10.498459 -0.530182 O 4.002820 5.127944 9.633746 -0.549451 O 0.147452 10.674414 2.371459 -0.530311 O 1.277660 12.468860 1.506746 -0.549485 O 1.450588 7.906528 2.371459 -0.530182 O 2.439520 6.030516 1.506746 -0.549449 O -1.598040 8.161922 2.371459 -0.529968 O -3.717180 8.243488 1.506746 -0.549312 O 7.572548 2.697018 2.371459 -0.530309 O 6.442340 0.902572 1.506746 -0.549484 O 6.269412 5.464904 2.371459 -0.530181 O 5.280480 7.340916 1.506746 -0.549448 O 9.318040 5.209510 2.371459 -0.529967 O 11.437180 5.127944 1.506746 -0.549311 O 7.867452 2.697018 5.755541 -0.529962 O 8.997660 0.902572 6.620254 -0.549250 O 9.170588 5.464904 5.755541 -0.530300 O 10.159520 7.340916 6.620254 -0.549508 O 6.121960 5.209510 5.755541 -0.530183 O 4.002820 5.127944 6.620254 -0.549451 O -0.147452 10.674414 5.755541 -0.529962 O -1.277660 12.468860 6.620254 -0.549251 O -1.450588 7.906528 5.755541 -0.530301 O -2.439520 6.030516 6.620254 -0.549509 O 1.598040 8.161922 5.755541 -0.530185 O 3.717180 8.243488 6.620254 -0.549453 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 Yb 7.720000 4.457233 12.190500 1.115603 152.315046 0.37081070E+04 0.13689187E+06 23.130362 20.174101 0.565172 1.863358 0.999608 87.648606 239.490492 0.403100 0.411592 -1.161567 -0.000048 0.000038 -0.000002 0.000062 -0.000131 0.000035 0.000045 0.000041 0.584631 -0.097571 -0.097306 0.194877 25.512909 28.541772 0.000586 -0.000171 28.543447 -0.000641 19.453509 0.000055 2 Yb 0.000000 8.914199 12.190500 1.115603 152.314872 0.37081003E+04 0.13689157E+06 23.130352 20.174089 0.565168 1.863357 0.999608 87.648547 239.490325 0.403100 0.411593 -1.161566 0.000048 -0.000038 -0.000002 0.000062 -0.000131 -0.000035 -0.000045 0.000041 0.584628 -0.097571 -0.097305 0.194876 25.512903 28.541756 0.000582 0.000171 28.543431 0.000636 19.453521 0.000052 3 Yb 0.000000 8.914199 4.063500 1.115606 152.314777 0.37080969E+04 0.13689140E+06 23.130338 20.174076 0.565167 1.863357 0.999608 87.648479 239.490056 0.403101 0.411593 -1.161566 0.000048 -0.000039 0.000002 0.000062 -0.000131 0.000035 0.000045 0.000041 0.584627 -0.097571 -0.097305 0.194876 25.512888 28.541744 0.000586 -0.000165 28.543409 -0.000642 19.453511 0.000052 4 Yb 7.720000 4.457233 4.063500 1.115606 152.314999 0.37081053E+04 0.13689178E+06 23.130350 20.174090 0.565172 1.863358 0.999608 87.648546 239.490236 0.403101 0.411592 -1.161567 -0.000048 0.000038 0.000002 0.000061 -0.000131 -0.000035 -0.000045 0.000041 0.584630 -0.097571 -0.097306 0.194877 25.512896 28.541758 0.000585 0.000169 28.543432 0.000640 19.453499 0.000057 5 Mn 7.720000 0.000000 0.000000 1.261661 150.186287 0.29456753E+04 0.10430841E+06 22.379507 17.383349 0.022233 1.858025 0.998343 47.989397 135.264781 0.449633 0.384692 -1.162738 -0.000000 0.000000 0.000000 0.000000 0.205471 -0.000000 0.000000 0.112908 -0.460946 -0.153649 -0.136261 0.289910 28.102407 17.039977 -9.619211 0.000002 27.169696 -0.000004 40.097547 4.474961 6 Mn 3.860000 6.685716 0.000000 1.261720 150.174078 0.29454667E+04 0.10429915E+06 22.378384 17.382796 0.022286 1.858061 0.998343 47.987696 135.258610 0.449638 0.384695 -1.162736 0.000000 -0.000000 0.000000 0.000000 -0.053849 0.000000 -0.000000 -0.412353 -0.460806 -0.153602 -0.136292 0.289893 28.100602 32.964905 0.423346 -0.000001 11.241463 0.000000 40.095438 4.474956 7 Mn -3.860000 6.685716 0.000000 1.262334 150.112726 0.29441852E+04 0.10424144E+06 22.371762 17.378430 0.023244 1.858378 0.998339 47.980456 135.226044 0.449721 0.384669 -1.162766 -0.000000 -0.000000 -0.000000 0.000000 -0.151648 0.000000 -0.000000 0.299558 -0.461038 -0.153679 -0.136305 0.289985 28.091207 16.300734 9.191349 0.000003 27.891800 0.000004 40.081086 4.471766 8 Mn 7.720000 0.000000 8.127000 1.262130 150.136885 0.29447753E+04 0.10426804E+06 22.374496 17.380514 0.023069 1.858301 0.998339 47.983457 135.240226 0.449679 0.384684 -1.162750 0.000000 0.000000 -0.000000 0.000000 -0.205564 0.000000 0.000000 0.112793 -0.461063 -0.153688 -0.136316 0.290004 28.094691 17.035959 9.615868 -0.000002 27.161946 -0.000004 40.086167 -4.698238 9 Mn -3.860000 6.685716 8.127000 1.261608 150.189904 0.29457259E+04 0.10431094E+06 22.380196 17.383754 0.022157 1.858004 0.998343 47.989007 135.265374 0.449617 0.384703 -1.162726 -0.000000 -0.000000 -0.000000 0.000000 0.053841 0.000000 0.000000 -0.412188 -0.460764 -0.153588 -0.136217 0.289805 28.103455 32.968804 -0.423300 -0.000003 11.242230 -0.000000 40.099332 4.475142 10 Mn 3.860000 6.685716 8.127000 1.261681 150.182987 0.29456397E+04 0.10430717E+06 22.379620 17.383592 0.022235 1.858038 0.998343 47.988065 135.262444 0.449615 0.384708 -1.162722 0.000001 -0.000000 0.000000 0.000001 0.151557 -0.000000 0.000000 0.299314 -0.460594 -0.153531 -0.136229 0.289760 28.102351 16.306645 -9.195447 0.000003 27.902148 -0.000004 40.098260 4.474764 11 H 4.041420 0.795600 13.713500 0.127560 1.183875 0.87886775E+01 0.87309961E+02 1.772428 1.677135 -1.096140 2.367037 0.997047 3.363202 9.117912 0.513715 1.200173 -0.728833 -0.004705 -0.026573 0.026645 0.037924 0.005837 -0.001759 -0.013467 0.003916 0.002303 -0.014994 0.000137 0.014857 1.806191 1.504560 0.096990 -0.008548 2.091385 -0.449927 1.822629 -0.000261 12 H 6.388300 9.473660 13.713500 0.127582 1.183801 0.87880082E+01 0.87301814E+02 1.772372 1.677085 -1.096113 2.367066 0.997048 3.363076 9.117548 0.513715 1.200193 -0.728829 -0.020674 0.017364 0.026638 0.037927 -0.001222 -0.010785 0.008261 -0.012065 0.002308 -0.014997 0.000136 0.014861 1.806132 1.860620 -0.302584 -0.385353 1.735208 0.232355 1.822570 -0.000272 13 H 12.730280 3.102172 13.713500 0.127591 1.183756 0.87875413E+01 0.87296149E+02 1.772353 1.677062 -1.096049 2.367117 0.997049 3.362905 9.117076 0.513708 1.200224 -0.728823 0.025373 0.009210 0.026636 0.037922 -0.004626 0.012535 0.005211 0.008140 0.002294 -0.014998 0.000152 0.014846 1.806114 2.028594 0.205604 0.393918 1.567194 0.217548 1.822554 -0.000203 14 H 3.678580 12.575832 13.713500 0.127562 1.183872 0.87886488E+01 0.87309589E+02 1.772423 1.677130 -1.096138 2.367037 0.997047 3.363198 9.117891 0.513716 1.200170 -0.728833 0.004704 0.026573 0.026645 0.037923 0.005837 0.001759 0.013467 0.003916 0.002303 -0.014995 0.000137 0.014857 1.806186 1.504556 0.096990 0.008548 2.091378 0.449925 1.822624 -0.000261 15 H 1.331700 3.897772 13.713500 0.127583 1.183799 0.87879877E+01 0.87301551E+02 1.772368 1.677082 -1.096111 2.367066 0.997048 3.363073 9.117534 0.513716 1.200191 -0.728829 0.020674 -0.017364 0.026638 0.037927 -0.001222 0.010785 -0.008261 -0.012066 0.002308 -0.014997 0.000136 0.014861 1.806129 1.860616 -0.302583 0.385351 1.735205 -0.232355 1.822566 -0.000272 16 H -5.010280 10.269260 13.713500 0.127591 1.183756 0.87875436E+01 0.87296185E+02 1.772354 1.677063 -1.096048 2.367117 0.997049 3.362906 9.117082 0.513708 1.200224 -0.728823 -0.025373 -0.009210 0.026636 0.037922 -0.004626 -0.012535 -0.005211 0.008140 0.002294 -0.014998 0.000152 0.014846 1.806115 2.028595 0.205604 -0.393918 1.567195 -0.217548 1.822555 -0.000204 17 H -3.678580 12.575832 10.667500 0.127683 1.183379 0.87837433E+01 0.87245162E+02 1.771599 1.676396 -1.095996 2.367130 0.997050 3.362303 9.113446 0.513972 1.199789 -0.728921 -0.004709 0.026576 -0.026632 0.037917 -0.005841 0.001768 -0.013464 0.003956 0.002312 -0.015001 0.000146 0.014855 1.805325 1.503906 -0.096918 0.008548 2.090303 -0.449597 1.821767 0.000225 18 H -1.331700 3.897772 10.667500 0.127643 1.183554 0.87854348E+01 0.87266302E+02 1.771773 1.676556 -1.096115 2.367039 0.997048 3.362682 9.114747 0.513947 1.199787 -0.728920 -0.020661 -0.017357 -0.026640 0.037919 0.001217 0.010779 0.008268 -0.012078 0.002312 -0.014997 0.000134 0.014863 1.805505 1.859957 0.302409 0.385137 1.734614 0.232222 1.821946 -0.000269 19 H 5.010280 10.269260 10.667500 0.127678 1.183454 0.87845043E+01 0.87254575E+02 1.771652 1.676450 -1.096046 2.367080 0.997049 3.362532 9.114151 0.513972 1.199763 -0.728925 0.025370 -0.009223 -0.026632 0.037920 0.004621 -0.012553 0.005199 0.008144 0.002321 -0.014999 0.000132 0.014866 1.805379 2.027690 -0.205457 -0.393631 1.566628 0.217403 1.821819 -0.000261 20 H 11.398580 0.795600 10.667500 0.127682 1.183381 0.87837608E+01 0.87245376E+02 1.771600 1.676397 -1.095998 2.367129 0.997050 3.362305 9.113452 0.513972 1.199789 -0.728921 0.004709 -0.026576 -0.026632 0.037917 -0.005841 -0.001768 0.013464 0.003956 0.002312 -0.015001 0.000146 0.014855 1.805327 1.503907 -0.096918 -0.008548 2.090305 0.449598 1.821769 0.000225 21 H 9.051700 9.473660 10.667500 0.127640 1.183561 0.87854959E+01 0.87267094E+02 1.771783 1.676565 -1.096119 2.367037 0.997048 3.362691 9.114792 0.513944 1.199791 -0.728919 0.020661 0.017357 -0.026640 0.037919 0.001217 -0.010779 -0.008268 -0.012078 0.002312 -0.014997 0.000134 0.014863 1.805516 1.859968 0.302412 -0.385141 1.734624 -0.232225 1.821956 -0.000269 22 H 2.709720 3.102172 10.667500 0.127676 1.183457 0.87845363E+01 0.87254982E+02 1.771657 1.676454 -1.096049 2.367079 0.997049 3.362536 9.114170 0.513971 1.199764 -0.728925 -0.025370 0.009223 -0.026632 0.037920 0.004621 0.012553 -0.005199 0.008144 0.002321 -0.014999 0.000132 0.014866 1.805384 2.027696 -0.205458 0.393634 1.566632 -0.217404 1.821824 -0.000261 23 H 3.678580 12.575832 2.540500 0.127562 1.183872 0.87886499E+01 0.87309600E+02 1.772423 1.677130 -1.096138 2.367037 0.997047 3.363199 9.117893 0.513717 1.200170 -0.728833 0.004704 0.026573 -0.026645 0.037923 0.005837 -0.001759 -0.013467 0.003916 0.002303 -0.014995 0.000137 0.014857 1.806186 1.504556 0.096990 -0.008548 2.091378 -0.449924 1.822623 -0.000261 24 H 1.331700 3.897772 2.540500 0.127583 1.183798 0.87879844E+01 0.87301506E+02 1.772368 1.677081 -1.096111 2.367066 0.997048 3.363073 9.117532 0.513716 1.200191 -0.728829 0.020674 -0.017364 -0.026638 0.037927 -0.001222 -0.010785 0.008261 -0.012066 0.002308 -0.014997 0.000136 0.014861 1.806128 1.860615 -0.302583 -0.385351 1.735204 0.232354 1.822565 -0.000272 25 H -5.010280 10.269260 2.540500 0.127592 1.183755 0.87875342E+01 0.87296069E+02 1.772353 1.677062 -1.096048 2.367118 0.997049 3.362904 9.117076 0.513708 1.200224 -0.728822 -0.025373 -0.009210 -0.026636 0.037922 -0.004626 0.012535 0.005211 0.008140 0.002294 -0.014998 0.000152 0.014846 1.806114 2.028594 0.205604 0.393918 1.567194 0.217548 1.822554 -0.000203 26 H 4.041420 0.795600 2.540500 0.127562 1.183872 0.87886551E+01 0.87309682E+02 1.772426 1.677132 -1.096139 2.367037 0.997047 3.363198 9.117898 0.513715 1.200172 -0.728833 -0.004705 -0.026573 -0.026645 0.037924 0.005837 0.001759 0.013467 0.003916 0.002303 -0.014994 0.000137 0.014857 1.806188 1.504558 0.096990 0.008548 2.091381 0.449926 1.822626 -0.000261 27 H 6.388300 9.473660 2.540500 0.127583 1.183799 0.87879880E+01 0.87301557E+02 1.772369 1.677082 -1.096111 2.367066 0.997048 3.363073 9.117535 0.513716 1.200192 -0.728829 -0.020674 0.017364 -0.026638 0.037927 -0.001222 0.010785 -0.008261 -0.012065 0.002308 -0.014997 0.000136 0.014861 1.806129 1.860616 -0.302583 0.385351 1.735205 -0.232355 1.822566 -0.000272 28 H 12.730280 3.102172 2.540500 0.127592 1.183754 0.87875238E+01 0.87295934E+02 1.772351 1.677061 -1.096047 2.367118 0.997049 3.362902 9.117067 0.513708 1.200224 -0.728823 0.025373 0.009210 -0.026636 0.037922 -0.004626 -0.012534 -0.005211 0.008140 0.002294 -0.014998 0.000152 0.014846 1.806112 2.028592 0.205604 -0.393917 1.567193 -0.217548 1.822552 -0.000203 29 H 11.398580 0.795600 5.586500 0.127679 1.183386 0.87838065E+01 0.87245944E+02 1.771606 1.676402 -1.096003 2.367126 0.997049 3.362312 9.113477 0.513971 1.199789 -0.728921 0.004709 -0.026576 0.026632 0.037917 -0.005841 0.001768 -0.013464 0.003956 0.002312 -0.015001 0.000146 0.014855 1.805333 1.503912 -0.096919 0.008548 2.090313 -0.449601 1.821775 0.000225 30 H 9.051700 9.473660 5.586500 0.127638 1.183564 0.87855298E+01 0.87267510E+02 1.771787 1.676568 -1.096124 2.367035 0.997048 3.362696 9.114808 0.513944 1.199791 -0.728919 0.020661 0.017358 0.026640 0.037919 0.001217 0.010779 0.008268 -0.012078 0.002312 -0.014998 0.000134 0.014863 1.805520 1.859972 0.302413 0.385142 1.734627 0.232225 1.821960 -0.000269 31 H 2.709720 3.102172 5.586500 0.127672 1.183463 0.87845868E+01 0.87255603E+02 1.771663 1.676460 -1.096055 2.367075 0.997049 3.362544 9.114196 0.513970 1.199765 -0.728925 -0.025370 0.009223 0.026632 0.037920 0.004621 -0.012553 0.005199 0.008144 0.002321 -0.014999 0.000132 0.014866 1.805390 2.027704 -0.205459 -0.393636 1.566636 0.217405 1.821830 -0.000261 32 H -3.678580 12.575832 5.586500 0.127678 1.183388 0.87838217E+01 0.87246132E+02 1.771608 1.676404 -1.096004 2.367126 0.997049 3.362315 9.113487 0.513971 1.199790 -0.728921 -0.004709 0.026576 0.026632 0.037918 -0.005841 -0.001768 0.013464 0.003956 0.002312 -0.015001 0.000146 0.014855 1.805335 1.503913 -0.096919 -0.008548 2.090315 0.449601 1.821777 0.000226 33 H -1.331700 3.897772 5.586500 0.127638 1.183564 0.87855199E+01 0.87267363E+02 1.771784 1.676565 -1.096124 2.367034 0.997048 3.362695 9.114795 0.513945 1.199789 -0.728920 -0.020661 -0.017357 0.026640 0.037919 0.001217 -0.010779 -0.008268 -0.012078 0.002312 -0.014998 0.000134 0.014863 1.805517 1.859969 0.302412 -0.385141 1.734625 -0.232225 1.821957 -0.000269 34 H 5.010280 10.269260 5.586500 0.127671 1.183465 0.87846060E+01 0.87255841E+02 1.771665 1.676461 -1.096056 2.367074 0.997049 3.362548 9.114209 0.513970 1.199765 -0.728925 0.025370 -0.009223 0.026632 0.037920 0.004621 0.012553 -0.005199 0.008144 0.002321 -0.014999 0.000132 0.014866 1.805392 2.027706 -0.205459 0.393637 1.566638 -0.217405 1.821832 -0.000261 35 H 2.348424 1.355863 12.190500 0.099512 1.082828 0.76023127E+01 0.72275360E+02 1.614707 1.514566 -0.712880 2.527517 0.999874 3.234207 8.364029 0.569377 1.131519 -0.745375 -0.032004 -0.018469 0.000009 0.036950 0.008056 0.004741 -0.008207 0.009295 -0.002430 -0.015157 0.005451 0.009705 1.657937 2.029923 0.294667 0.010006 1.689658 -0.017321 1.254229 -0.000124 36 H 7.720000 10.659706 12.190500 0.099511 1.082828 0.76023201E+01 0.72275571E+02 1.614721 1.514578 -0.712885 2.527517 0.999874 3.234203 8.364073 0.569367 1.131536 -0.745371 -0.000005 0.036951 0.000002 0.036951 0.000002 -0.009477 -0.000002 -0.018601 -0.002430 -0.015156 0.005451 0.009705 1.657952 1.519547 0.000002 -0.020003 2.200069 -0.000003 1.254238 -0.000122 37 H 13.091576 1.355863 12.190500 0.099598 1.082539 0.75998400E+01 0.72246575E+02 1.614496 1.514381 -0.712882 2.527587 0.999874 3.233647 8.362502 0.569372 1.131611 -0.745353 0.032015 -0.018486 0.000005 0.036969 -0.008063 0.004731 0.008197 0.009312 -0.002438 -0.015152 0.005434 0.009717 1.657712 2.029614 -0.294612 0.009994 1.689438 0.017318 1.254085 -0.000008 38 H 5.371576 12.015569 12.190500 0.099509 1.082832 0.76023446E+01 0.72275740E+02 1.614712 1.514569 -0.712880 2.527516 0.999874 3.234213 8.364049 0.569376 1.131519 -0.745375 0.032004 0.018469 0.000009 0.036950 0.008056 -0.004741 0.008207 0.009295 -0.002430 -0.015157 0.005451 0.009705 1.657942 2.029930 0.294668 -0.010006 1.689663 0.017321 1.254232 -0.000124 39 H 0.000000 2.711726 12.190500 0.099508 1.082831 0.76023458E+01 0.72275868E+02 1.614724 1.514580 -0.712885 2.527517 0.999874 3.234208 8.364086 0.569367 1.131535 -0.745371 0.000005 -0.036951 0.000002 0.036951 0.000002 0.009477 0.000002 -0.018601 -0.002430 -0.015156 0.005451 0.009705 1.657955 1.519550 0.000002 0.020003 2.200074 0.000003 1.254240 -0.000122 40 H -5.371576 12.015569 12.190500 0.099595 1.082544 0.75998812E+01 0.72247073E+02 1.614502 1.514387 -0.712882 2.527587 0.999874 3.233655 8.362532 0.569370 1.131613 -0.745353 -0.032015 0.018486 0.000005 0.036969 -0.008063 -0.004731 -0.008197 0.009312 -0.002438 -0.015152 0.005434 0.009717 1.657719 2.029623 -0.294614 -0.009994 1.689444 -0.017319 1.254089 -0.000008 41 H 5.371576 12.015569 4.063500 0.099512 1.082829 0.76023163E+01 0.72275393E+02 1.614707 1.514565 -0.712879 2.527516 0.999874 3.234208 8.364028 0.569377 1.131517 -0.745375 0.032004 0.018469 -0.000009 0.036950 0.008056 0.004741 -0.008207 0.009295 -0.002430 -0.015157 0.005451 0.009705 1.657936 2.029922 0.294667 0.010006 1.689658 -0.017321 1.254229 -0.000123 42 H 0.000000 2.711726 4.063500 0.099511 1.082828 0.76023149E+01 0.72275493E+02 1.614719 1.514576 -0.712885 2.527517 0.999874 3.234202 8.364063 0.569368 1.131534 -0.745371 0.000005 -0.036951 -0.000002 0.036951 0.000002 -0.009477 -0.000002 -0.018600 -0.002430 -0.015156 0.005451 0.009705 1.657949 1.519545 0.000002 -0.020003 2.200066 -0.000003 1.254237 -0.000121 43 H -5.371576 12.015569 4.063500 0.099598 1.082540 0.75998479E+01 0.72246662E+02 1.614496 1.514381 -0.712882 2.527587 0.999874 3.233649 8.362505 0.569372 1.131610 -0.745354 -0.032015 0.018486 -0.000005 0.036969 -0.008063 0.004731 0.008197 0.009312 -0.002437 -0.015152 0.005434 0.009717 1.657712 2.029614 -0.294611 0.009994 1.689438 0.017318 1.254085 -0.000007 44 H 2.348424 1.355863 4.063500 0.099510 1.082831 0.76023353E+01 0.72275621E+02 1.614710 1.514568 -0.712880 2.527516 0.999874 3.234211 8.364039 0.569377 1.131518 -0.745375 -0.032004 -0.018469 -0.000009 0.036950 0.008056 -0.004741 0.008207 0.009295 -0.002430 -0.015157 0.005451 0.009705 1.657939 2.029926 0.294668 -0.010006 1.689661 0.017321 1.254231 -0.000123 45 H 7.720000 10.659706 4.063500 0.099509 1.082830 0.76023395E+01 0.72275797E+02 1.614724 1.514580 -0.712886 2.527517 0.999874 3.234206 8.364082 0.569367 1.131536 -0.745371 -0.000005 0.036951 -0.000002 0.036951 0.000002 0.009477 0.000002 -0.018601 -0.002430 -0.015156 0.005451 0.009705 1.657954 1.519549 0.000002 0.020003 2.200073 0.000003 1.254240 -0.000121 46 H 13.091576 1.355863 4.063500 0.099596 1.082543 0.75998706E+01 0.72246930E+02 1.614498 1.514384 -0.712883 2.527586 0.999874 3.233653 8.362518 0.569372 1.131611 -0.745354 0.032015 -0.018486 -0.000005 0.036969 -0.008063 -0.004731 -0.008197 0.009312 -0.002437 -0.015152 0.005434 0.009717 1.657715 2.029619 -0.294613 -0.009994 1.689441 -0.017319 1.254087 -0.000007 47 C 4.167256 1.478880 13.095848 -0.144175 30.254857 0.42749590E+03 0.10017389E+05 8.423928 6.917094 0.091319 2.003863 0.999613 29.347991 84.484503 0.622783 0.419707 -1.061138 -0.004515 0.008670 -0.013096 0.016342 -0.013077 -0.017690 -0.000333 -0.030097 0.050776 -0.033955 0.009189 0.024766 9.045052 10.608102 1.077916 2.189448 8.954972 -2.418892 7.572081 0.000403 48 C 5.359996 2.180881 13.048711 0.133524 31.841188 0.39869385E+03 0.91514075E+04 8.880333 6.789893 0.045476 2.041730 0.999360 25.917479 73.068051 0.615375 0.433628 -1.055919 -0.021027 0.031981 -0.045544 0.059491 -0.020286 -0.028256 0.026552 -0.056549 0.046227 -0.049556 -0.007634 0.057191 10.168535 11.813912 0.732945 3.268472 9.330346 -3.496735 9.361346 -0.010570 49 C 6.554280 1.906766 13.984942 0.559581 24.890886 0.27606941E+03 0.58399355E+04 7.788319 5.867706 0.051399 2.068109 0.999389 22.773859 63.733417 0.619108 0.467681 -1.025594 0.043380 -0.026336 0.057563 0.076739 -0.032933 -0.063668 0.075610 -0.061537 0.079057 -0.083351 -0.042658 0.126009 8.977712 8.609506 0.417225 2.052222 9.437114 -4.002105 8.886516 0.000879 50 C 6.917120 9.023042 13.095848 -0.144150 30.254380 0.42748942E+03 0.10017214E+05 8.423933 6.917116 0.091216 2.003842 0.999613 29.347502 84.483390 0.622771 0.419717 -1.061131 0.009683 -0.000416 -0.013165 0.016348 -0.006489 0.008557 0.015486 0.037693 0.050774 -0.033951 0.009185 0.024766 9.045046 8.434705 0.176824 -3.189491 11.128382 -0.686641 7.572050 0.000382 51 C 6.928700 7.639099 13.048711 0.133548 31.840299 0.39868392E+03 0.91511279E+04 8.880180 6.789815 0.045525 2.041751 0.999360 25.917153 73.067066 0.615378 0.433629 -1.055917 0.038142 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10.298391 6.250264 -1.535262 1.835614 12.044166 -6.150304 12.600744 -0.007583 169 O 1.450588 7.906528 2.371459 -0.530182 35.761436 0.57794109E+03 0.14146542E+05 8.614953 7.499409 0.211210 2.110299 0.997675 27.960848 74.159038 0.685705 0.364923 -1.134363 -0.026232 -0.001094 -0.002016 0.026332 -0.050543 0.093945 0.037889 -0.067472 -0.115376 -0.140985 0.058018 0.082967 9.115343 6.991385 -1.545151 -1.154940 13.483296 1.596753 6.871349 0.000947 170 O 2.439520 6.030516 1.506746 -0.549449 37.056422 0.51109794E+03 0.12098748E+05 8.753000 6.902205 0.571626 2.228586 0.998766 27.389874 70.805334 0.740230 0.349545 -1.149774 -0.046365 0.016896 0.047786 0.068693 -0.023394 0.009396 0.025573 0.071655 0.064613 -0.062372 0.029355 0.033017 10.297785 11.924443 -1.741086 -6.243646 6.368859 1.485377 12.600054 -0.007595 171 O -1.598040 8.161922 2.371459 -0.529968 35.755588 0.57782009E+03 0.14142840E+05 8.614111 7.498690 0.210959 2.110261 0.997673 27.957997 74.149544 0.685729 0.364930 -1.134358 0.012279 0.023283 -0.002030 0.026401 -0.003972 -0.014197 -0.100333 0.121361 -0.115360 -0.141040 0.058027 0.083013 9.114449 13.197345 -2.038366 1.960087 7.275424 0.201600 6.870580 0.001254 172 O -3.717180 8.243488 1.506746 -0.549312 37.051049 0.51102246E+03 0.12096524E+05 8.752261 6.901786 0.571520 2.228574 0.998769 27.387922 70.799194 0.740238 0.349554 -1.149765 0.037849 0.031847 0.047879 0.068842 0.042646 0.017386 -0.020871 0.004701 0.064492 -0.062239 0.029279 0.032961 10.296708 9.264884 3.275745 4.407623 9.026737 4.663690 12.598505 -0.007251 173 O 7.572548 2.697018 2.371459 -0.530309 35.766773 0.57804518E+03 0.14149732E+05 8.615765 7.500041 0.211365 2.110294 0.997670 27.963320 74.167354 0.685682 0.364919 -1.134366 -0.014145 0.022210 -0.002083 0.026414 0.054492 0.079788 -0.062440 -0.053823 -0.115297 -0.140999 0.058022 0.082977 9.116257 10.523138 3.584058 0.805447 9.953711 1.798839 6.871922 0.000431 174 O 6.442340 0.902572 1.506746 -0.549484 37.058907 0.51113368E+03 0.12099818E+05 8.753412 6.902455 0.571520 2.228539 0.998766 27.390650 70.808241 0.740215 0.349546 -1.149772 -0.008559 0.048630 0.047749 0.068688 -0.019364 0.026866 0.004657 -0.076355 0.064550 -0.062394 0.029352 0.033042 10.298359 6.250248 -1.535257 -1.835607 12.044129 6.150280 12.600700 -0.007581 175 O 6.269412 5.464904 2.371459 -0.530181 35.761265 0.57793769E+03 0.14146435E+05 8.614917 7.499380 0.211217 2.110302 0.997675 27.960804 74.158806 0.685708 0.364923 -1.134364 0.026232 0.001094 -0.002017 0.026332 -0.050543 -0.093945 -0.037889 -0.067473 -0.115375 -0.140985 0.058018 0.082967 9.115304 6.991356 -1.545141 1.154932 13.483237 -1.596742 6.871319 0.000955 176 O 5.280480 7.340916 1.506746 -0.549448 37.056311 0.51109627E+03 0.12098698E+05 8.752980 6.902192 0.571628 2.228587 0.998766 27.389839 70.805194 0.740231 0.349545 -1.149774 0.046365 -0.016895 0.047786 0.068692 -0.023395 -0.009396 -0.025573 0.071656 0.064613 -0.062373 0.029355 0.033018 10.297760 11.924416 -1.741081 6.243626 6.368845 -1.485372 12.600018 -0.007592 177 O 9.318040 5.209510 2.371459 -0.529967 35.755407 0.57781651E+03 0.14142728E+05 8.614073 7.498660 0.210966 2.110264 0.997673 27.957947 74.149293 0.685732 0.364929 -1.134359 -0.012278 -0.023284 -0.002031 0.026401 -0.003973 0.014197 0.100334 0.121362 -0.115359 -0.141040 0.058028 0.083013 9.114408 13.197282 -2.038358 -1.960072 7.275395 -0.201598 6.870548 0.001263 178 O 11.437180 5.127944 1.506746 -0.549311 37.050920 0.51102050E+03 0.12096465E+05 8.752239 6.901771 0.571521 2.228576 0.998769 27.387879 70.799028 0.740239 0.349554 -1.149765 -0.037848 -0.031847 0.047879 0.068841 0.042647 -0.017386 0.020872 0.004701 0.064492 -0.062240 0.029279 0.032961 10.296680 9.264859 3.275735 -4.407607 9.026715 -4.663674 12.598465 -0.007248 179 O 7.867452 2.697018 5.755541 -0.529962 35.755488 0.57782054E+03 0.14142851E+05 8.614105 7.498704 0.211213 2.110340 0.997669 27.957897 74.149228 0.685727 0.364931 -1.134357 0.014022 0.022278 0.002044 0.026403 -0.054536 0.079797 0.062495 -0.053807 -0.115325 -0.141060 0.058036 0.083025 9.114427 10.521187 -3.583366 0.805342 9.951574 -1.798192 6.870520 -0.003158 180 O 8.997660 0.902572 6.620254 -0.549250 37.049311 0.51099267E+03 0.12095637E+05 8.751976 6.901554 0.571525 2.228587 0.998769 27.387335 70.797027 0.740255 0.349551 -1.149768 0.008629 0.048711 -0.047891 0.068853 0.019310 0.026768 -0.004632 -0.076204 0.064435 -0.062238 0.029274 0.032964 10.296376 6.249171 1.534692 -1.834971 12.041868 -6.148749 12.598087 0.005419 181 O 9.170588 5.464904 5.755541 -0.530300 35.764842 0.57800814E+03 0.14148594E+05 8.615440 7.499789 0.211152 2.110243 0.997676 27.962608 74.164784 0.685696 0.364918 -1.134367 -0.026311 0.001142 0.002084 0.026418 0.050560 -0.093938 0.037889 -0.067464 -0.115291 -0.140977 0.058009 0.082969 9.115895 6.991937 1.545372 1.155138 13.483957 1.596912 6.871791 0.000349 182 O 10.159520 7.340916 6.620254 -0.549508 37.059818 0.51114576E+03 0.12100194E+05 8.753632 6.902580 0.571440 2.228506 0.998766 27.390861 70.809396 0.740200 0.349550 -1.149766 -0.046382 -0.016928 -0.047751 0.068688 0.023373 -0.009390 0.025561 0.071702 0.064563 -0.062366 0.029336 0.033029 10.298674 11.925584 1.741260 6.244367 6.369253 1.485522 12.601184 -0.007558 183 O 6.121960 5.209510 5.755541 -0.530183 35.761445 0.57793574E+03 0.14146376E+05 8.614959 7.499371 0.211231 2.110306 0.997673 27.960704 74.158526 0.685708 0.364923 -1.134363 0.012171 -0.023270 0.002028 0.026339 0.003945 0.014167 -0.100310 0.121308 -0.115338 -0.140997 0.058019 0.082979 9.115384 13.198631 2.038589 -1.960379 7.276157 0.201755 6.871365 0.000885 184 O 4.002820 5.127944 6.620254 -0.549451 37.057755 0.51111658E+03 0.12099328E+05 8.753317 6.902399 0.571505 2.228543 0.998766 27.390081 70.806828 0.740207 0.349552 -1.149765 0.037836 -0.031681 -0.047794 0.068699 -0.042713 -0.017436 -0.020901 0.004658 0.064574 -0.062341 0.029336 0.033005 10.298221 9.265942 -3.276347 -4.408440 9.028048 4.664716 12.600672 -0.007465 185 O -0.147452 10.674414 5.755541 -0.529962 35.755603 0.57782283E+03 0.14142923E+05 8.614130 7.498724 0.211207 2.110338 0.997669 27.957924 74.149378 0.685725 0.364931 -1.134357 -0.014022 -0.022279 0.002043 0.026403 -0.054536 -0.079797 -0.062495 -0.053807 -0.115327 -0.141060 0.058035 0.083025 9.114454 10.521216 -3.583379 -0.805346 9.951605 1.798201 6.870541 -0.003161 186 O -1.277660 12.468860 6.620254 -0.549251 37.049397 0.51099399E+03 0.12095676E+05 8.751991 6.901564 0.571523 2.228586 0.998769 27.387362 70.797135 0.740255 0.349551 -1.149768 -0.008629 -0.048712 -0.047891 0.068854 0.019309 -0.026768 0.004632 -0.076203 0.064435 -0.062238 0.029274 0.032964 10.296395 6.249181 1.534694 1.834975 12.041890 6.148764 12.598115 0.005419 187 O -1.450588 7.906528 5.755541 -0.530301 35.764993 0.57801115E+03 0.14148688E+05 8.615472 7.499814 0.211145 2.110240 0.997676 27.962648 74.164991 0.685694 0.364919 -1.134366 0.026311 -0.001142 0.002083 0.026418 0.050560 0.093937 -0.037889 -0.067463 -0.115292 -0.140977 0.058008 0.082968 9.115930 6.991963 1.545381 -1.155146 13.484008 -1.596922 6.871818 0.000343 188 O -2.439520 6.030516 6.620254 -0.549509 37.059933 0.51114751E+03 0.12100247E+05 8.753652 6.902593 0.571438 2.228505 0.998766 27.390899 70.809544 0.740199 0.349550 -1.149766 0.046382 0.016929 -0.047752 0.068688 0.023373 0.009389 -0.025561 0.071701 0.064563 -0.062365 0.029336 0.033029 10.298700 11.925612 1.741266 -6.244387 6.369267 -1.485527 12.601220 -0.007560 189 O 1.598040 8.161922 5.755541 -0.530185 35.761662 0.57794005E+03 0.14146511E+05 8.615003 7.499406 0.211224 2.110302 0.997673 27.960769 74.158833 0.685705 0.364924 -1.134363 -0.012171 0.023270 0.002027 0.026339 0.003945 -0.014167 0.100310 0.121307 -0.115339 -0.140997 0.058018 0.082979 9.115432 13.198703 2.038599 1.960396 7.276190 -0.201758 6.871402 0.000876 190 O 3.717180 8.243488 6.620254 -0.549453 37.057906 0.51111889E+03 0.12099398E+05 8.753343 6.902416 0.571504 2.228541 0.998766 27.390131 70.807021 0.740206 0.349552 -1.149765 -0.037836 0.031681 -0.047794 0.068699 -0.042713 0.017436 0.020900 0.004658 0.064574 -0.062340 0.029336 0.033004 10.298255 9.265971 -3.276358 4.408459 9.028074 -4.664735 12.600719 -0.007466 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.356634 The total net atomic charge of the unit cell is -0.000009 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= 95102 The rms potential error without charges in kcal/mol is= 12.30745 The rms potential error with partial charges in kcal/mol is= 0.67360 The RRMSE value at monopole order= 0.05473 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68123 The RRMSE value at monopole order with cloud penetration is= 0.05535 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.34843 The RRMSE value at dipole order= 0.10956 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.29882 The RRMSE value at dipole order with cloud penetration= 0.10553 ****************************************************** 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.