140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.005000 0.000000 0.000000 }, { 0.000000 12.471000 0.000000 }, { 0.000000 0.000000 13.804000 }] Zn 9.645537 3.117750 0.000000 0.728422 Zn 3.643037 9.353250 6.902000 0.728422 Zn 8.361963 3.117750 6.902000 0.728422 Zn 2.359463 9.353250 0.000000 0.728422 H 5.150145 7.654700 2.505426 0.143615 H 3.989261 8.927989 3.992117 0.096072 H 6.261808 7.769433 6.911663 0.088305 H 7.507927 6.483673 5.488470 0.130485 H 7.839265 5.408673 3.343329 0.112602 H 6.531921 6.477437 1.191285 0.136337 H 5.150145 11.051800 11.298574 0.143615 H 3.989261 9.778511 9.811883 0.096072 H 6.261808 10.937067 6.892337 0.088305 H 7.507927 12.222827 8.315530 0.130485 H 7.839265 0.826827 10.460671 0.112602 H 6.531921 12.229063 12.612715 0.136337 H 11.152645 1.419200 4.396574 0.143615 H 9.991761 2.692489 2.909883 0.096072 H 0.259308 1.533933 -0.009663 0.088305 H 1.505427 0.248173 1.413530 0.130485 H 1.836765 11.644173 3.558671 0.112602 H 0.529420 0.241937 5.710715 0.136337 H 11.152645 4.816300 9.407426 0.143615 H 9.991761 3.543011 10.894117 0.096072 H 0.259308 4.701567 0.009663 0.088305 H 1.505427 5.987327 12.390470 0.130485 H 1.836765 7.062327 10.245329 0.112602 H 0.529420 5.993563 8.093285 0.136337 H 0.852355 11.051800 9.407426 0.143615 H 2.013238 9.778511 10.894117 0.096072 H 11.745692 10.937067 0.009663 0.088305 H 10.499573 12.222827 12.390470 0.130485 H 10.168235 0.826827 10.245329 0.112602 H 11.475579 12.229063 8.093285 0.136337 H 0.852355 7.654700 4.396574 0.143615 H 2.013238 8.927989 2.909883 0.096072 H 11.745692 7.769433 -0.009663 0.088305 H 10.499573 6.483673 1.413530 0.130485 H 10.168235 5.408673 3.558671 0.112602 H 11.475579 6.477437 5.710715 0.136337 H 6.854855 4.816300 11.298574 0.143615 H 8.015738 3.543011 9.811883 0.096072 H 5.743192 4.701567 6.892337 0.088305 H 4.497073 5.987327 8.315530 0.130485 H 4.165735 7.062327 10.460671 0.112602 H 5.473080 5.993563 12.612715 0.136337 H 6.854855 1.419200 2.505426 0.143615 H 8.015738 2.692489 3.992117 0.096072 H 5.743192 1.533933 6.911663 0.088305 H 4.497073 0.248173 5.488470 0.130485 H 4.165735 11.644173 3.343329 0.112602 H 5.473080 0.241937 1.191285 0.136337 C 5.389045 7.643476 3.404066 -0.168878 C 4.687952 8.400466 4.305468 0.096260 C 6.016906 7.728279 6.015783 0.071867 C 6.774422 6.951335 5.159935 -0.196563 C 6.447885 6.866533 3.823708 0.176776 C 7.228210 5.978597 2.936111 -0.112080 C 7.138173 5.917490 1.621970 -0.206900 C 7.964117 4.990894 0.792350 0.625669 C 5.389045 11.063024 10.399934 -0.168878 C 4.687952 10.306034 9.498532 0.096260 C 6.016906 10.978221 7.788217 0.071867 C 6.774422 11.755165 8.644065 -0.196563 C 6.447885 11.839967 9.980292 0.176776 C 7.228210 0.256903 10.867889 -0.112080 C 7.138173 0.318010 12.182030 -0.206900 C 7.964117 1.244606 13.011650 0.625669 C 11.391545 1.407976 3.497934 -0.168878 C 10.690452 2.164966 2.596532 0.096260 C 0.014406 1.492779 0.886217 0.071867 C 0.771921 0.715835 1.742065 -0.196563 C 0.445386 0.631033 3.078292 0.176776 C 1.225710 12.214097 3.965889 -0.112080 C 1.135673 12.152990 5.280030 -0.206900 C 1.961617 11.226394 6.109650 0.625669 C 11.391545 4.827524 10.306066 -0.168878 C 10.690452 4.070534 11.207468 0.096260 C 0.014406 4.742721 12.917783 0.071867 C 0.771921 5.519665 12.061935 -0.196563 C 0.445386 5.604467 10.725708 0.176776 C 1.225710 6.492403 9.838111 -0.112080 C 1.135673 6.553510 8.523970 -0.206900 C 1.961617 7.480106 7.694350 0.625669 C 0.613456 11.063024 10.306066 -0.168878 C 1.314547 10.306034 11.207468 0.096260 C -0.014406 10.978221 12.917783 0.071867 C 11.233078 11.755165 12.061935 -0.196564 C 11.559614 11.839967 10.725708 0.176776 C 10.779290 0.256903 9.838111 -0.112080 C 10.869327 0.318010 8.523970 -0.206900 C 10.043383 1.244606 7.694350 0.625669 C 0.613456 7.643476 3.497934 -0.168878 C 1.314547 8.400466 2.596532 0.096260 C -0.014406 7.728279 0.886217 0.071867 C 11.233078 6.951335 1.742065 -0.196563 C 11.559614 6.866533 3.078292 0.176776 C 10.779290 5.978597 3.965889 -0.112080 C 10.869327 5.917490 5.280030 -0.206900 C 10.043383 4.990894 6.109650 0.625669 C 6.615956 4.827524 10.399934 -0.168878 C 7.317048 4.070534 9.498532 0.096260 C 5.988094 4.742721 7.788217 0.071867 C 5.230578 5.519665 8.644065 -0.196563 C 5.557114 5.604467 9.980292 0.176776 C 4.776789 6.492403 10.867889 -0.112080 C 4.866827 6.553510 12.182030 -0.206900 C 4.040883 7.480106 13.011650 0.625669 C 6.615956 1.407976 3.404066 -0.168878 C 7.317048 2.164966 4.305468 0.096260 C 5.988094 1.492779 6.015783 0.071867 C 5.230578 0.715835 5.159935 -0.196564 C 5.557114 0.631033 3.823708 0.176776 C 4.776789 12.214097 2.936111 -0.112080 C 4.866827 12.152990 1.621970 -0.206900 C 4.040883 11.226394 0.792350 0.625669 N 4.960466 8.416678 5.615467 -0.220551 N 4.960466 10.289822 8.188533 -0.220551 N 10.962966 2.181178 1.286533 -0.220551 N 10.962966 4.054322 12.517467 -0.220551 N 1.042034 10.289822 12.517467 -0.220551 N 1.042034 8.416678 1.286533 -0.220550 N 7.044534 4.054322 8.188533 -0.220551 N 7.044534 2.181178 5.615467 -0.220551 O 7.812854 4.969694 13.382978 -0.567673 O 8.850086 4.293765 1.362455 -0.569555 O 7.812854 1.265807 0.421022 -0.567673 O 8.850086 1.941735 12.441545 -0.569555 O 1.810354 11.205193 7.323022 -0.567673 O 2.847586 10.529265 5.539545 -0.569555 O 1.810354 7.501307 6.480978 -0.567673 O 2.847586 8.177235 8.264455 -0.569555 O 10.194646 1.265807 6.480978 -0.567673 O 9.157414 1.941735 8.264455 -0.569555 O 10.194646 4.969694 7.323022 -0.567673 O 9.157414 4.293765 5.539545 -0.569555 O 4.192146 7.501307 0.421022 -0.567673 O 3.154914 8.177235 12.441545 -0.569555 O 4.192146 11.205193 13.382978 -0.567673 O 3.154914 10.529265 1.362455 -0.569555 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 9.645537 3.117750 0.000000 0.728422 103.434432 0.22645973E+04 0.75524932E+05 17.941172 15.497515 0.334577 1.933868 0.997956 49.867814 139.011921 0.461788 0.397708 -1.146451 -0.103128 -0.000000 0.000000 0.103128 -0.000000 -0.000000 0.041524 -0.031218 0.036360 -0.030709 -0.021669 0.052378 20.581629 20.561446 0.000001 -0.000000 22.528975 0.694511 18.654467 0.000002 2 Zn 3.643037 9.353250 6.902000 0.728422 103.434428 0.22645973E+04 0.75524930E+05 17.941172 15.497515 0.334577 1.933868 0.997956 49.867814 139.011919 0.461788 0.397708 -1.146451 -0.103128 -0.000000 -0.000000 0.103128 0.000000 -0.000000 -0.041524 -0.031218 0.036360 -0.030709 -0.021669 0.052378 20.581629 20.561446 0.000000 0.000000 22.528974 -0.694512 18.654466 0.000002 3 Zn 8.361963 3.117750 6.902000 0.728422 103.434433 0.22645973E+04 0.75524931E+05 17.941172 15.497515 0.334577 1.933868 0.997956 49.867814 139.011919 0.461788 0.397708 -1.146451 0.103128 -0.000000 0.000000 0.103128 0.000000 -0.000000 -0.041524 -0.031218 0.036360 -0.030709 -0.021669 0.052378 20.581629 20.561446 -0.000001 -0.000000 22.528975 -0.694512 18.654467 0.000002 4 Zn 2.359463 9.353250 0.000000 0.728422 103.434445 0.22645974E+04 0.75524935E+05 17.941174 15.497515 0.334577 1.933868 0.997956 49.867815 139.011923 0.461788 0.397708 -1.146451 0.103128 -0.000000 0.000000 0.103128 -0.000000 0.000000 0.041524 -0.031218 0.036360 -0.030709 -0.021669 0.052378 20.581631 20.561450 -0.000000 0.000000 22.528976 0.694511 18.654468 0.000002 5 H 5.150145 7.654700 2.505426 0.143615 0.968570 0.66117221E+01 0.62440988E+02 1.663078 1.536370 -1.178083 2.337867 0.996058 3.488965 9.862206 0.484443 1.338777 -0.694776 -0.008779 -0.000066 -0.034102 0.035214 -0.007296 -0.000211 -0.000671 0.002384 0.005034 -0.008274 0.001705 0.006569 1.723979 1.475057 -0.128184 0.242760 1.359051 0.058586 2.337828 0.000001 6 H 3.989261 8.927989 3.992117 0.096072 1.001174 0.67068780E+01 0.63981834E+02 1.744783 1.577644 -1.174914 2.319788 0.995128 3.745215 10.868954 0.461361 1.391647 -0.683612 -0.032769 0.025777 -0.018368 0.045560 -0.008625 0.005696 -0.001621 0.008041 0.019176 -0.012875 0.000785 0.012090 1.848803 2.131142 -0.557360 0.270869 1.829651 -0.148378 1.585617 0.000001 7 H 6.261808 7.769433 6.911663 0.088305 1.254094 0.93552742E+01 0.94622996E+02 1.858222 1.741146 -1.000411 2.394617 0.997415 3.532655 9.737882 0.498335 1.215192 -0.724871 0.017766 0.001189 0.042926 0.046472 -0.010235 0.010360 0.004512 0.021109 0.031759 -0.022117 0.003246 0.018870 1.901323 1.521601 -0.063144 0.188234 1.606853 0.073737 2.575516 0.000001 8 H 7.507927 6.483673 5.488470 0.130485 1.007689 0.71609110E+01 0.68921933E+02 1.704430 1.597921 -1.106026 2.366025 0.996484 3.537580 10.062318 0.475930 1.337130 -0.695677 0.028337 -0.016411 0.011627 0.034749 -0.007883 0.006904 0.004643 0.009554 0.028802 -0.016216 0.002999 0.013216 1.752474 2.021694 -0.491686 0.189273 1.669963 -0.146850 1.565765 0.000001 9 H 7.839265 5.408673 3.343329 0.112602 0.978769 0.71108319E+01 0.69136238E+02 1.738999 1.639739 -1.377518 2.222874 0.993345 3.926572 11.669501 0.444284 1.417948 -0.677451 0.022296 -0.023059 0.010892 0.033874 -0.005595 0.001228 -0.000342 -0.002485 0.007458 -0.007034 0.002099 0.004935 1.795399 1.884338 -0.411407 0.178237 1.774954 -0.132487 1.726906 0.000001 10 H 6.531921 6.477437 1.191285 0.136337 1.080228 0.78460747E+01 0.76753370E+02 1.739203 1.634942 -1.336540 2.258547 0.994571 3.533858 9.917671 0.490092 1.277566 -0.708305 -0.020691 0.020826 -0.011316 0.031463 -0.003841 -0.001387 -0.000351 -0.012476 0.011179 -0.009345 0.003882 0.005464 1.784430 1.868083 -0.454033 0.286870 1.684558 -0.162638 1.800650 0.000001 11 H 5.150145 11.051800 11.298574 0.143615 0.968570 0.66117221E+01 0.62440988E+02 1.663078 1.536370 -1.178083 2.337867 0.996058 3.488965 9.862206 0.484443 1.338777 -0.694776 -0.008779 0.000066 0.034102 0.035214 0.007296 0.000211 -0.000671 0.002384 0.005034 -0.008274 0.001705 0.006569 1.723979 1.475057 0.128184 -0.242760 1.359051 0.058586 2.337828 0.000001 12 H 3.989261 9.778511 9.811883 0.096072 1.001174 0.67068771E+01 0.63981826E+02 1.744783 1.577644 -1.174914 2.319788 0.995128 3.745215 10.868955 0.461361 1.391647 -0.683612 -0.032769 -0.025777 0.018368 0.045560 0.008625 -0.005696 -0.001621 0.008041 0.019176 -0.012875 0.000785 0.012090 1.848803 2.131142 0.557361 -0.270869 1.829651 -0.148378 1.585617 0.000001 13 H 6.261808 10.937067 6.892337 0.088305 1.254094 0.93552727E+01 0.94622974E+02 1.858222 1.741145 -1.000411 2.394617 0.997415 3.532655 9.737881 0.498335 1.215192 -0.724872 0.017766 -0.001189 -0.042926 0.046472 0.010235 -0.010360 0.004512 0.021109 0.031759 -0.022117 0.003246 0.018871 1.901323 1.521601 0.063144 -0.188234 1.606853 0.073737 2.575515 0.000001 14 H 7.507927 12.222827 8.315530 0.130485 1.007689 0.71609110E+01 0.68921933E+02 1.704430 1.597921 -1.106026 2.366025 0.996484 3.537580 10.062318 0.475930 1.337130 -0.695677 0.028337 0.016411 -0.011627 0.034749 0.007883 -0.006904 0.004643 0.009554 0.028802 -0.016216 0.002999 0.013216 1.752474 2.021694 0.491686 -0.189273 1.669963 -0.146850 1.565765 0.000001 15 H 7.839265 0.826827 10.460671 0.112602 0.978769 0.71108319E+01 0.69136238E+02 1.738999 1.639739 -1.377518 2.222874 0.993345 3.926572 11.669501 0.444284 1.417948 -0.677451 0.022296 0.023059 -0.010892 0.033874 0.005595 -0.001228 -0.000342 -0.002485 0.007458 -0.007033 0.002099 0.004935 1.795399 1.884338 0.411407 -0.178237 1.774954 -0.132487 1.726906 0.000001 16 H 6.531921 12.229063 12.612715 0.136337 1.080229 0.78460752E+01 0.76753373E+02 1.739203 1.634942 -1.336539 2.258547 0.994571 3.533858 9.917670 0.490092 1.277566 -0.708305 -0.020691 -0.020826 0.011316 0.031463 0.003841 0.001387 -0.000351 -0.012476 0.011179 -0.009345 0.003882 0.005464 1.784430 1.868083 0.454033 -0.286870 1.684558 -0.162638 1.800650 0.000001 17 H 11.152645 1.419200 4.396574 0.143615 0.968570 0.66117220E+01 0.62440986E+02 1.663078 1.536370 -1.178083 2.337867 0.996058 3.488965 9.862206 0.484443 1.338777 -0.694776 -0.008779 -0.000066 0.034102 0.035214 -0.007296 0.000211 0.000671 0.002384 0.005034 -0.008274 0.001705 0.006569 1.723978 1.475057 -0.128184 -0.242760 1.359051 -0.058586 2.337828 0.000001 18 H 9.991761 2.692489 2.909883 0.096072 1.001174 0.67068771E+01 0.63981826E+02 1.744783 1.577644 -1.174914 2.319788 0.995128 3.745215 10.868955 0.461361 1.391647 -0.683612 -0.032769 0.025777 0.018368 0.045560 -0.008625 -0.005696 0.001621 0.008041 0.019176 -0.012875 0.000785 0.012090 1.848803 2.131142 -0.557360 -0.270869 1.829651 0.148378 1.585617 0.000001 19 H 0.259308 1.533933 -0.009663 0.088305 1.254094 0.93552730E+01 0.94622981E+02 1.858222 1.741146 -1.000411 2.394617 0.997415 3.532655 9.737882 0.498335 1.215192 -0.724871 0.017766 0.001189 -0.042926 0.046472 -0.010235 -0.010360 -0.004512 0.021109 0.031759 -0.022117 0.003246 0.018870 1.901323 1.521601 -0.063144 -0.188234 1.606853 -0.073737 2.575516 0.000001 20 H 1.505427 0.248173 1.413530 0.130485 1.007689 0.71609154E+01 0.68921986E+02 1.704431 1.597921 -1.106026 2.366025 0.996484 3.537580 10.062319 0.475930 1.337130 -0.695677 0.028337 -0.016411 -0.011627 0.034749 -0.007883 -0.006904 -0.004643 0.009554 0.028802 -0.016216 0.002999 0.013216 1.752474 2.021694 -0.491686 -0.189273 1.669964 0.146850 1.565765 0.000001 21 H 1.836765 11.644173 3.558671 0.112602 0.978769 0.71108320E+01 0.69136240E+02 1.738999 1.639739 -1.377518 2.222874 0.993345 3.926572 11.669501 0.444284 1.417948 -0.677451 0.022296 -0.023059 -0.010892 0.033874 -0.005595 -0.001228 0.000342 -0.002485 0.007458 -0.007033 0.002099 0.004935 1.795399 1.884338 -0.411407 -0.178237 1.774954 0.132486 1.726906 0.000001 22 H 0.529420 0.241937 5.710715 0.136337 1.080229 0.78460786E+01 0.76753418E+02 1.739203 1.634942 -1.336540 2.258547 0.994571 3.533858 9.917672 0.490092 1.277567 -0.708305 -0.020691 0.020826 0.011316 0.031463 -0.003841 0.001387 0.000351 -0.012476 0.011179 -0.009345 0.003882 0.005464 1.784431 1.868084 -0.454034 -0.286870 1.684559 0.162638 1.800651 0.000001 23 H 11.152645 4.816300 9.407426 0.143615 0.968570 0.66117227E+01 0.62440992E+02 1.663078 1.536370 -1.178083 2.337867 0.996058 3.488965 9.862205 0.484443 1.338777 -0.694776 -0.008779 0.000066 -0.034102 0.035214 0.007296 -0.000211 0.000671 0.002384 0.005034 -0.008274 0.001705 0.006569 1.723978 1.475056 0.128184 0.242760 1.359051 -0.058586 2.337827 0.000001 24 H 9.991761 3.543011 10.894117 0.096072 1.001174 0.67068780E+01 0.63981834E+02 1.744783 1.577644 -1.174914 2.319788 0.995128 3.745215 10.868954 0.461361 1.391647 -0.683612 -0.032769 -0.025777 -0.018368 0.045560 0.008625 0.005696 0.001621 0.008041 0.019176 -0.012875 0.000785 0.012090 1.848803 2.131142 0.557360 0.270869 1.829651 0.148378 1.585617 0.000001 25 H 0.259308 4.701567 0.009663 0.088305 1.254094 0.93552729E+01 0.94622977E+02 1.858222 1.741145 -1.000411 2.394617 0.997415 3.532655 9.737881 0.498335 1.215192 -0.724872 0.017766 -0.001189 0.042926 0.046472 0.010235 0.010360 -0.004512 0.021109 0.031759 -0.022117 0.003246 0.018870 1.901323 1.521601 0.063144 0.188234 1.606853 -0.073737 2.575516 0.000001 26 H 1.505427 5.987327 12.390470 0.130485 1.007689 0.71609154E+01 0.68921986E+02 1.704431 1.597921 -1.106026 2.366025 0.996484 3.537580 10.062319 0.475930 1.337130 -0.695677 0.028337 0.016411 0.011627 0.034749 0.007883 0.006904 -0.004643 0.009554 0.028802 -0.016216 0.002999 0.013216 1.752474 2.021694 0.491687 0.189273 1.669964 0.146850 1.565765 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0.029812 0.037076 0.037522 0.010077 0.009137 0.001464 -0.142405 -0.049150 -0.013787 0.062937 10.485790 11.436166 5.125396 0.554904 11.473386 -0.378375 8.547816 -0.000000 137 O 4.192146 7.501307 0.421022 -0.567673 31.387633 0.45127673E+03 0.10347610E+05 7.764485 6.456224 1.003575 2.375082 0.998746 26.907861 68.293223 0.771194 0.346374 -1.153255 -0.001411 0.008541 -0.012999 0.015618 0.072439 0.012835 -0.001604 -0.004439 0.131626 -0.095181 0.039287 0.055894 8.609165 6.352695 -0.909040 1.615661 5.635040 0.546062 13.839761 0.000000 138 O 3.154914 8.177235 12.441545 -0.569555 39.159012 0.58840242E+03 0.14440066E+05 9.146287 7.481518 0.333836 2.165555 0.994951 27.549661 72.713730 0.699641 0.356727 -1.142979 0.021972 -0.001757 0.029812 0.037076 -0.037522 0.010077 -0.009137 0.001464 -0.142405 -0.049150 -0.013787 0.062937 10.485788 11.436166 -5.125395 0.554904 11.473384 0.378375 8.547816 -0.000000 139 O 4.192146 11.205193 13.382978 -0.567673 31.387632 0.45127672E+03 0.10347610E+05 7.764485 6.456224 1.003575 2.375082 0.998746 26.907860 68.293221 0.771194 0.346374 -1.153255 -0.001411 -0.008541 0.012999 0.015618 -0.072439 -0.012835 -0.001604 -0.004439 0.131626 -0.095181 0.039287 0.055894 8.609166 6.352696 0.909040 -1.615661 5.635040 0.546062 13.839761 0.000001 140 O 3.154914 10.529265 1.362455 -0.569555 39.159012 0.58840243E+03 0.14440066E+05 9.146287 7.481518 0.333836 2.165555 0.994951 27.549661 72.713731 0.699641 0.356727 -1.142979 0.021972 0.001757 -0.029812 0.037076 0.037522 -0.010077 -0.009137 0.001464 -0.142405 -0.049150 -0.013787 0.062937 10.485789 11.436166 5.125395 -0.554904 11.473384 0.378375 8.547816 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000129 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= 70520 The rms potential error without charges in kcal/mol is= 2.89587 The rms potential error with partial charges in kcal/mol is= 0.75247 The RRMSE value at monopole order= 0.25984 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75460 The RRMSE value at monopole order with cloud penetration is= 0.26058 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26866 The RRMSE value at dipole order= 0.09277 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26892 The RRMSE value at dipole order with cloud penetration= 0.09286 ****************************************************** 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.