110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.706000 0.000000 0.000000 }, { 0.000000 12.706000 0.000000 }, { 0.000000 0.000000 23.817000 }] Zn 7.846971 0.000000 0.000000 1.064904 Zn 4.859029 0.000000 0.000000 1.064903 Zn 0.000000 7.846971 11.908500 1.064904 Zn 0.000000 4.859029 11.908500 1.064903 Si 6.353000 6.353000 17.862750 0.652877 Si 6.353000 6.353000 5.954250 0.652877 H 8.374525 8.050522 19.158395 0.097607 H 8.355466 9.713737 20.754134 0.112348 H 4.331475 4.655478 19.158395 0.097607 H 4.350534 2.992263 20.754134 0.112348 H 4.655478 8.374525 7.249895 0.097607 H 2.992263 8.355466 8.845634 0.112348 H 8.050522 4.331475 7.249895 0.097607 H 9.713737 4.350534 8.845634 0.112348 H 4.331475 8.050522 4.658605 0.097607 H 4.350534 9.713737 3.062866 0.112348 H 8.374525 4.655478 4.658605 0.097607 H 8.355466 2.992263 3.062866 0.112348 H 8.050522 8.374525 16.567105 0.097607 H 9.713737 8.355466 14.971366 0.112348 H 4.655478 4.331475 16.567105 0.097607 H 2.992263 4.350534 14.971366 0.112348 H 4.331475 4.655478 4.658605 0.097607 H 4.350534 2.992263 3.062866 0.112348 H 8.374525 8.050522 4.658605 0.097607 H 8.355466 9.713737 3.062866 0.112348 H 8.050522 4.331475 16.567105 0.097607 H 9.713737 4.350534 14.971366 0.112348 H 4.655478 8.374525 16.567105 0.097607 H 2.992263 8.355466 14.971366 0.112348 H 8.374525 4.655478 19.158395 0.097607 H 8.355466 2.992263 20.754134 0.112348 H 4.331475 8.050522 19.158395 0.097607 H 4.350534 9.713737 20.754134 0.112348 H 4.655478 4.331475 7.249895 0.097607 H 2.992263 4.350534 8.845634 0.112348 H 8.050522 8.374525 7.249895 0.097607 H 9.713737 8.355466 8.845634 0.112348 C 7.543425 8.376685 19.483973 -0.080180 C 7.531736 9.363306 20.437844 -0.094929 C 5.162575 4.329315 19.483973 -0.080181 C 5.174264 3.342694 20.437844 -0.094929 C 4.329315 7.543425 7.575473 -0.080180 C 3.342694 7.531736 8.529344 -0.094929 C 8.376685 5.162575 7.575473 -0.080180 C 9.363306 5.174264 8.529344 -0.094929 C 5.162575 8.376685 4.333027 -0.080180 C 5.174264 9.363306 3.379156 -0.094929 C 7.543425 4.329315 4.333027 -0.080180 C 7.531736 3.342694 3.379156 -0.094929 C 8.376685 7.543425 16.241527 -0.080180 C 9.363306 7.531736 15.287656 -0.094929 C 4.329315 5.162575 16.241527 -0.080181 C 3.342694 5.174264 15.287656 -0.094929 C 5.162575 4.329315 4.333027 -0.080181 C 5.174264 3.342694 3.379156 -0.094929 C 7.543425 8.376685 4.333027 -0.080180 C 7.531736 9.363306 3.379156 -0.094929 C 8.376685 5.162575 16.241527 -0.080181 C 9.363306 5.174264 15.287656 -0.094929 C 4.329315 7.543425 16.241527 -0.080180 C 3.342694 7.531736 15.287656 -0.094930 C 7.543425 4.329315 19.483973 -0.080180 C 7.531736 3.342694 20.437844 -0.094930 C 5.162575 8.376685 19.483973 -0.080180 C 5.174264 9.363306 20.437844 -0.094929 C 4.329315 5.162575 7.575473 -0.080181 C 3.342694 5.174264 8.529344 -0.094929 C 8.376685 7.543425 7.575473 -0.080181 C 9.363306 7.531736 8.529344 -0.094930 C 6.353000 7.845066 18.984769 -0.197384 C 6.353000 9.853503 20.944432 -0.022545 C 6.353000 10.911913 21.998334 0.624704 C 6.353000 4.860934 18.984769 -0.197384 C 6.353000 2.852497 20.944432 -0.022545 C 6.353000 1.794087 21.998334 0.624704 C 4.860934 6.353000 7.076269 -0.197383 C 2.852497 6.353000 9.035932 -0.022544 C 1.794087 6.353000 10.089834 0.624704 C 7.845066 6.353000 7.076269 -0.197383 C 9.853503 6.353000 9.035932 -0.022545 C 10.911913 6.353000 10.089834 0.624704 C 6.353000 7.845066 4.832231 -0.197384 C 6.353000 9.853503 2.872568 -0.022545 C 6.353000 10.911913 1.818666 0.624704 C 6.353000 4.860934 4.832231 -0.197383 C 6.353000 2.852497 2.872568 -0.022545 C 6.353000 1.794087 1.818666 0.624704 C 7.845066 6.353000 16.740731 -0.197383 C 9.853503 6.353000 14.781068 -0.022545 C 10.911913 6.353000 13.727166 0.624704 C 4.860934 6.353000 16.740731 -0.197383 C 2.852497 6.353000 14.781068 -0.022545 C 1.794087 6.353000 13.727166 0.624704 O 7.477354 11.302749 22.421324 -0.585069 O 5.228646 1.403251 22.421324 -0.585069 O 1.403251 7.477354 10.512824 -0.585069 O 11.302749 5.228646 10.512824 -0.585069 O 5.228646 11.302749 1.395676 -0.585069 O 7.477354 1.403251 1.395676 -0.585069 O 11.302749 7.477354 13.304176 -0.585069 O 1.403251 5.228646 13.304176 -0.585069 O 5.228646 1.403251 1.395676 -0.585069 O 7.477354 11.302749 1.395676 -0.585069 O 11.302749 5.228646 13.304176 -0.585069 O 1.403251 7.477354 13.304176 -0.585069 O 7.477354 1.403251 22.421324 -0.585069 O 5.228646 11.302749 22.421324 -0.585069 O 1.403251 5.228646 10.512824 -0.585069 O 11.302749 7.477354 10.512824 -0.585069 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 Zn 7.846971 0.000000 0.000000 1.064904 72.668417 0.12186093E+04 0.34876547E+05 14.572094 11.599366 0.340380 2.026867 0.996496 40.847551 106.160546 0.516894 0.414033 -1.132757 0.217801 -0.000000 0.000000 0.217801 -0.000000 0.000000 -0.000000 0.234280 -0.255537 -0.085179 -0.074550 0.159729 19.085163 9.521876 -0.000000 -0.000000 24.238901 0.000000 23.494711 0.000003 2 Zn 4.859029 0.000000 0.000000 1.064903 72.668434 0.12186097E+04 0.34876560E+05 14.572096 11.599368 0.340380 2.026867 0.996496 40.847554 106.160560 0.516894 0.414033 -1.132757 -0.217801 -0.000000 0.000000 0.217801 -0.000000 -0.000000 0.000000 0.234280 -0.255537 -0.085179 -0.074550 0.159729 19.085166 9.521877 -0.000000 -0.000000 24.238906 -0.000000 23.494715 0.000003 3 Zn 0.000000 7.846971 11.908500 1.064904 72.668412 0.12186092E+04 0.34876543E+05 14.572093 11.599365 0.340380 2.026867 0.996496 40.847551 106.160543 0.516894 0.414033 -1.132757 0.000000 0.217801 -0.000000 0.217801 0.000000 -0.000000 -0.000000 -0.234280 -0.255537 -0.085179 -0.074550 0.159729 19.085161 24.238900 0.000000 -0.000000 9.521875 0.000000 23.494709 0.000003 4 Zn 0.000000 4.859029 11.908500 1.064903 72.668438 0.12186097E+04 0.34876562E+05 14.572097 11.599368 0.340380 2.026867 0.996496 40.847555 106.160563 0.516894 0.414033 -1.132757 0.000000 -0.217801 0.000000 0.217801 0.000000 -0.000000 -0.000000 -0.234280 -0.255537 -0.085179 -0.074550 0.159729 19.085167 24.238907 0.000000 -0.000000 9.521877 0.000000 23.494716 0.000003 5 Si 6.353000 6.353000 17.862750 0.652877 136.719585 0.24336259E+04 0.85565973E+05 20.923401 15.204831 0.252809 1.839300 0.996956 54.699251 175.434897 0.489010 0.356238 -1.138097 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.053725 -0.017908 0.008954 0.008954 28.971634 24.454549 0.000000 0.000000 24.454549 0.000000 38.005804 -0.000002 6 Si 6.353000 6.353000 5.954250 0.652877 136.719587 0.24336259E+04 0.85565974E+05 20.923401 15.204831 0.252809 1.839300 0.996956 54.699251 175.434898 0.489010 0.356238 -1.138097 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.053725 -0.017908 0.008954 0.008954 28.971635 24.454550 0.000000 -0.000000 24.454550 -0.000000 38.005805 -0.000002 7 H 8.374525 8.050522 19.158395 0.097607 1.370777 0.10251722E+02 0.10527869E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507862 0.513276 1.162015 -0.738671 0.037202 -0.011552 -0.010470 0.040337 0.000340 0.000512 0.009757 0.023490 -0.033059 -0.018674 0.001397 0.017277 2.004483 2.275503 -0.365180 -0.428438 1.808017 0.356347 1.929930 -0.000000 8 H 8.355466 9.713737 20.754134 0.112348 1.264443 0.94120526E+01 0.94101627E+02 1.779382 1.678174 -1.035630 2.379529 0.997846 3.336788 8.762146 0.545975 1.122072 -0.749206 0.035646 0.012880 0.011317 0.039555 0.001117 -0.000232 0.007573 0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815957 2.059971 0.293173 0.253729 1.712211 0.308154 1.675689 0.000000 9 H 4.331475 4.655478 19.158395 0.097607 1.370776 0.10251720E+02 0.10527867E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507861 0.513276 1.162015 -0.738671 -0.037202 0.011552 -0.010470 0.040337 0.000340 -0.000512 -0.009757 0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004483 2.275502 -0.365180 0.428438 1.808017 -0.356347 1.929929 -0.000000 10 H 4.350534 2.992263 20.754134 0.112348 1.264443 0.94120503E+01 0.94101597E+02 1.779382 1.678174 -1.035629 2.379529 0.997846 3.336788 8.762145 0.545975 1.122072 -0.749206 -0.035646 -0.012880 0.011317 0.039555 0.001117 0.000232 -0.007573 0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815956 2.059970 0.293173 -0.253729 1.712210 -0.308154 1.675688 0.000000 11 H 4.655478 8.374525 7.249895 0.097607 1.370776 0.10251720E+02 0.10527867E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507861 0.513276 1.162015 -0.738671 0.011552 0.037202 -0.010470 0.040337 -0.000340 -0.009757 0.000512 -0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004483 1.808017 0.365180 -0.356347 2.275502 -0.428438 1.929929 -0.000000 12 H 2.992263 8.355466 8.845634 0.112348 1.264443 0.94120513E+01 0.94101612E+02 1.779382 1.678174 -1.035630 2.379529 0.997846 3.336788 8.762146 0.545975 1.122072 -0.749206 -0.012880 0.035646 0.011317 0.039555 -0.001117 -0.007573 -0.000232 -0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815957 1.712211 -0.293173 -0.308154 2.059971 0.253729 1.675689 0.000000 13 H 8.050522 4.331475 7.249895 0.097607 1.370776 0.10251720E+02 0.10527867E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507861 0.513276 1.162015 -0.738671 -0.011552 -0.037202 -0.010470 0.040337 -0.000340 0.009757 -0.000512 -0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004483 1.808017 0.365180 0.356347 2.275502 0.428438 1.929929 -0.000000 14 H 9.713737 4.350534 8.845634 0.112348 1.264443 0.94120535E+01 0.94101642E+02 1.779383 1.678174 -1.035630 2.379529 0.997846 3.336788 8.762147 0.545974 1.122073 -0.749206 0.012880 -0.035646 0.011317 0.039555 -0.001117 0.007573 0.000232 -0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815957 1.712211 -0.293173 0.308154 2.059971 -0.253730 1.675689 0.000000 15 H 4.331475 8.050522 4.658605 0.097607 1.370776 0.10251719E+02 0.10527865E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507860 0.513276 1.162015 -0.738671 -0.037202 -0.011552 0.010470 0.040337 -0.000340 0.000512 -0.009757 0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004482 2.275502 0.365180 -0.428438 1.808017 -0.356347 1.929929 -0.000000 16 H 4.350534 9.713737 3.062866 0.112348 1.264443 0.94120503E+01 0.94101597E+02 1.779382 1.678174 -1.035629 2.379529 0.997846 3.336788 8.762145 0.545975 1.122072 -0.749206 -0.035646 0.012880 -0.011317 0.039555 -0.001117 -0.000232 -0.007573 0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815956 2.059970 -0.293173 0.253729 1.712210 -0.308154 1.675688 0.000000 17 H 8.374525 4.655478 4.658605 0.097607 1.370776 0.10251719E+02 0.10527865E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507860 0.513276 1.162015 -0.738671 0.037202 0.011552 0.010470 0.040337 -0.000340 -0.000512 0.009757 0.023490 -0.033059 -0.018674 0.001397 0.017277 2.004482 2.275502 0.365180 0.428438 1.808017 0.356347 1.929929 -0.000000 18 H 8.355466 2.992263 3.062866 0.112348 1.264443 0.94120526E+01 0.94101627E+02 1.779382 1.678174 -1.035629 2.379529 0.997846 3.336788 8.762146 0.545975 1.122072 -0.749206 0.035646 -0.012880 -0.011317 0.039556 -0.001117 0.000232 0.007573 0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815957 2.059971 -0.293173 -0.253729 1.712211 0.308154 1.675689 0.000000 19 H 8.050522 8.374525 16.567105 0.097607 1.370776 0.10251720E+02 0.10527867E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507861 0.513276 1.162015 -0.738671 -0.011552 0.037202 0.010470 0.040337 0.000340 -0.009757 -0.000512 -0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004483 1.808017 -0.365180 -0.356347 2.275502 0.428438 1.929929 -0.000000 20 H 9.713737 8.355466 14.971366 0.112348 1.264443 0.94120503E+01 0.94101597E+02 1.779382 1.678174 -1.035630 2.379529 0.997846 3.336788 8.762145 0.545975 1.122072 -0.749206 0.012880 0.035646 -0.011317 0.039555 0.001117 -0.007573 0.000232 -0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815956 1.712210 0.293173 -0.308154 2.059970 -0.253729 1.675688 0.000000 21 H 4.655478 4.331475 16.567105 0.097607 1.370777 0.10251722E+02 0.10527869E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507862 0.513276 1.162015 -0.738671 0.011552 -0.037202 0.010470 0.040337 0.000340 0.009757 0.000512 -0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004483 1.808017 -0.365180 0.356347 2.275503 -0.428438 1.929930 -0.000000 22 H 2.992263 4.350534 14.971366 0.112348 1.264443 0.94120503E+01 0.94101597E+02 1.779382 1.678174 -1.035629 2.379529 0.997846 3.336788 8.762145 0.545975 1.122072 -0.749206 -0.012880 -0.035646 -0.011317 0.039556 0.001117 0.007573 -0.000232 -0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815956 1.712210 0.293173 0.308154 2.059970 0.253729 1.675688 0.000000 23 H 4.331475 4.655478 4.658605 0.097607 1.370776 0.10251720E+02 0.10527868E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507862 0.513276 1.162015 -0.738671 -0.037202 0.011552 0.010470 0.040337 0.000340 0.000512 0.009757 0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004483 2.275503 -0.365180 -0.428438 1.808017 0.356347 1.929930 -0.000000 24 H 4.350534 2.992263 3.062866 0.112348 1.264443 0.94120535E+01 0.94101642E+02 1.779383 1.678174 -1.035630 2.379529 0.997846 3.336788 8.762147 0.545974 1.122073 -0.749206 -0.035646 -0.012880 -0.011317 0.039555 0.001117 -0.000232 0.007573 0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815957 2.059971 0.293173 0.253729 1.712211 0.308154 1.675689 0.000000 25 H 8.374525 8.050522 4.658605 0.097607 1.370776 0.10251717E+02 0.10527863E+03 1.919364 1.782331 -0.994136 2.387998 0.997715 3.509945 9.507859 0.513276 1.162015 -0.738671 0.037202 -0.011552 0.010470 0.040337 0.000340 -0.000512 -0.009757 0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004482 2.275501 -0.365180 0.428438 1.808016 -0.356347 1.929928 -0.000000 26 H 8.355466 9.713737 3.062866 0.112348 1.264443 0.94120525E+01 0.94101627E+02 1.779382 1.678174 -1.035630 2.379529 0.997846 3.336788 8.762146 0.545975 1.122072 -0.749206 0.035646 0.012880 -0.011317 0.039555 0.001117 0.000232 -0.007573 0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815957 2.059971 0.293173 -0.253729 1.712211 -0.308154 1.675689 0.000000 27 H 8.050522 4.331475 16.567105 0.097607 1.370776 0.10251720E+02 0.10527867E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507861 0.513276 1.162015 -0.738671 -0.011552 -0.037202 0.010470 0.040337 -0.000340 -0.009757 0.000512 -0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004483 1.808017 0.365180 -0.356347 2.275502 -0.428438 1.929929 -0.000000 28 H 9.713737 4.350534 14.971366 0.112348 1.264443 0.94120535E+01 0.94101642E+02 1.779383 1.678174 -1.035630 2.379529 0.997846 3.336788 8.762147 0.545974 1.122073 -0.749206 0.012880 -0.035646 -0.011317 0.039556 -0.001117 -0.007573 -0.000232 -0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815957 1.712211 -0.293173 -0.308154 2.059971 0.253729 1.675689 0.000000 29 H 4.655478 8.374525 16.567105 0.097607 1.370776 0.10251720E+02 0.10527867E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507861 0.513276 1.162015 -0.738671 0.011552 0.037202 0.010470 0.040337 -0.000340 0.009757 -0.000512 -0.023490 -0.033059 -0.018675 0.001397 0.017277 2.004483 1.808017 0.365180 0.356347 2.275502 0.428438 1.929929 -0.000000 30 H 2.992263 8.355466 14.971366 0.112348 1.264443 0.94120535E+01 0.94101642E+02 1.779383 1.678174 -1.035630 2.379529 0.997846 3.336788 8.762147 0.545974 1.122073 -0.749206 -0.012880 0.035646 -0.011317 0.039556 -0.001117 0.007573 0.000232 -0.027343 -0.029005 -0.016862 -0.001690 0.018552 1.815957 1.712211 -0.293173 0.308154 2.059971 -0.253729 1.675689 0.000000 31 H 8.374525 4.655478 19.158395 0.097607 1.370776 0.10251720E+02 0.10527867E+03 1.919365 1.782332 -0.994136 2.387998 0.997715 3.509945 9.507861 0.513276 1.162015 -0.738671 0.037202 0.011552 -0.010470 0.040337 -0.000340 0.000512 -0.009757 0.023490 -0.033059 -0.018674 0.001397 0.017277 2.004483 2.275502 0.365180 -0.428438 1.808017 -0.356347 1.929929 -0.000000 32 H 8.355466 2.992263 20.754134 0.112348 1.264443 0.94120503E+01 0.94101597E+02 1.779382 1.678174 -1.035630 2.379529 0.997846 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-0.021676 -0.013093 0.033611 -0.046584 -0.049811 -0.043839 0.000502 -0.003247 -0.093531 0.043166 0.050366 9.338480 7.322602 -2.157892 -2.174659 10.403210 4.582800 10.289628 0.000001 109 O 1.403251 5.228646 10.512824 -0.585069 31.893629 0.48170915E+03 0.11244100E+05 7.916963 6.672947 0.512417 2.205450 0.998977 27.495153 70.757507 0.756980 0.346642 -1.151289 0.021676 0.022101 -0.013093 0.033611 0.046584 0.043839 -0.049811 -0.000502 -0.003247 -0.093531 0.043166 0.050366 9.338480 10.403210 2.157892 -4.582801 7.322602 -2.174659 10.289628 0.000001 110 O 11.302749 7.477354 10.512824 -0.585069 31.893627 0.48170911E+03 0.11244098E+05 7.916963 6.672947 0.512417 2.205450 0.998977 27.495152 70.757504 0.756980 0.346642 -1.151289 -0.021676 -0.022101 -0.013093 0.033611 0.046584 -0.043839 0.049811 -0.000502 -0.003247 -0.093531 0.043166 0.050366 9.338480 10.403209 2.157892 4.582800 7.322602 2.174659 10.289628 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000019 The total net atomic charge of the unit cell is -0.000003 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= 547064 The rms potential error without charges in kcal/mol is= 3.90898 The rms potential error with partial charges in kcal/mol is= 0.84781 The RRMSE value at monopole order= 0.21689 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.84942 The RRMSE value at monopole order with cloud penetration is= 0.21730 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27949 The RRMSE value at dipole order= 0.07150 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26831 The RRMSE value at dipole order with cloud penetration= 0.06864 ****************************************************** 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.