324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.505900 0.000000 0.000000 }, { 0.000000 26.170800 0.000000 }, { 0.000000 0.000000 26.250900 }] Zn 5.239472 0.172727 12.044963 1.055334 Zn 7.266428 25.998073 25.170413 1.055334 Zn 7.266428 13.258127 1.080487 1.055334 Zn 5.239472 12.912673 14.205937 1.055334 Zn 7.266428 25.998073 14.205937 1.055334 Zn 5.239472 0.172727 1.080487 1.055334 Zn 5.239472 12.912673 25.170413 1.055334 Zn 7.266428 13.258127 12.044963 1.055334 Zn 6.419654 21.026406 19.688175 1.066804 Zn 4.375064 18.860249 19.688175 1.045836 Zn 6.086246 5.144394 6.562725 1.066804 Zn 8.130836 7.310551 6.562725 1.045836 Zn 6.086246 7.941006 19.688175 1.066804 Zn 8.130836 5.774849 19.688175 1.045836 Zn 6.419654 18.229794 6.562725 1.066804 Zn 4.375064 20.395951 6.562725 1.045836 H 0.965455 19.363775 14.545624 0.100910 H 12.300803 20.279753 15.068017 0.100283 H 2.028457 20.452480 16.236182 0.133208 H 4.998608 23.158541 16.409438 0.128644 H 2.447405 23.200414 13.330207 0.140790 H 11.651747 21.559505 12.435051 0.098069 H 10.501204 21.059643 13.385334 0.099104 H 9.364418 22.682232 12.372049 0.136544 H 8.915456 19.766805 9.626205 0.142126 H 6.371756 22.865428 9.665581 0.129360 H 11.540445 6.807025 1.420174 0.100910 H 0.205097 5.891047 1.942567 0.100283 H 10.477443 5.718320 3.110732 0.133208 H 7.507292 3.012259 3.283988 0.128644 H 10.058495 2.970386 0.204757 0.140790 H 0.854153 4.611295 25.560501 0.098069 H 2.004696 5.111157 0.259884 0.099104 H 3.141482 3.488568 25.497499 0.136544 H 3.590444 6.403995 22.751655 0.142126 H 6.134144 3.305372 22.791031 0.129360 H 11.540445 6.278375 24.830726 0.100910 H 0.205097 7.194353 24.308333 0.100283 H 10.477443 7.367080 23.140168 0.133208 H 7.507292 10.073141 22.966912 0.128644 H 10.058495 10.115014 26.046143 0.140790 H 0.854153 8.474105 0.690399 0.098069 H 2.004696 7.974243 25.991016 0.099104 H 3.141482 9.596832 0.753401 0.136544 H 3.590444 6.681405 3.499245 0.142126 H 6.134144 9.780028 3.459869 0.129360 H 0.965455 19.892425 11.705276 0.100910 H 12.300803 18.976447 11.182883 0.100283 H 2.028457 18.803720 10.014718 0.133208 H 4.998608 16.097659 9.841462 0.128644 H 2.447405 16.055786 12.920693 0.140790 H 11.651747 17.696695 13.815849 0.098069 H 10.501204 18.196557 12.865566 0.099104 H 9.364418 16.573968 13.878851 0.136544 H 8.915456 19.489395 16.624695 0.142126 H 6.371756 16.390772 16.585319 0.129360 H 11.540445 6.807025 11.705276 0.100910 H 0.205097 5.891047 11.182883 0.100283 H 10.477443 5.718320 10.014718 0.133208 H 7.507292 3.012259 9.841462 0.128644 H 10.058495 2.970386 12.920693 0.140790 H 0.854153 4.611295 13.815849 0.098069 H 2.004696 5.111157 12.865566 0.099104 H 3.141482 3.488568 13.878851 0.136544 H 3.590444 6.403995 16.624695 0.142126 H 6.134144 3.305372 16.585319 0.129360 H 0.965455 19.363775 24.830726 0.100910 H 12.300803 20.279753 24.308333 0.100283 H 2.028457 20.452480 23.140168 0.133208 H 4.998608 23.158541 22.966912 0.128644 H 2.447405 23.200414 26.046143 0.140790 H 11.651747 21.559505 0.690399 0.098069 H 10.501204 21.059643 25.991016 0.099104 H 9.364418 22.682232 0.753401 0.136544 H 8.915456 19.766805 3.499245 0.142126 H 6.371756 22.865428 3.459869 0.129360 H 0.965455 19.892425 1.420174 0.100910 H 12.300803 18.976447 1.942567 0.100283 H 2.028457 18.803720 3.110732 0.133208 H 4.998608 16.097659 3.283988 0.128644 H 2.447405 16.055786 0.204757 0.140790 H 11.651747 17.696695 25.560501 0.098069 H 10.501204 18.196557 0.259884 0.099104 H 9.364418 16.573968 25.497499 0.136544 H 8.915456 19.489395 22.751655 0.142126 H 6.371756 16.390772 22.791031 0.129360 H 11.540445 6.278375 14.545624 0.100910 H 0.205097 7.194353 15.068017 0.100283 H 10.477443 7.367080 16.236182 0.133208 H 7.507292 10.073141 16.409438 0.128644 H 10.058495 10.115014 13.330207 0.140790 H 0.854153 8.474105 12.435051 0.098069 H 2.004696 7.974243 13.385334 0.099104 H 3.141482 9.596832 12.372049 0.136544 H 3.590444 6.681405 9.626205 0.142126 H 6.134144 9.780028 9.665581 0.129360 C 4.125696 21.077962 17.790497 0.633169 C 0.348915 20.069078 14.298865 -0.075048 C 2.075979 21.707370 14.662703 0.273173 C 2.482421 21.174009 15.866306 -0.255094 C 3.576687 21.724643 16.522054 0.004099 C 4.255758 22.804973 15.976035 -0.153622 C 3.823054 23.353775 14.781882 0.003007 C 2.740043 22.822508 14.127184 -0.221948 C 4.618429 24.469960 14.135322 0.631879 C 11.101487 20.796626 12.671047 -0.070942 C 7.782422 22.972205 11.114369 0.004050 C 8.907953 22.318197 11.649099 -0.262586 C 9.328151 21.125593 11.085755 0.272921 C 8.630322 20.568679 10.000018 -0.228084 C 7.263427 24.215318 11.788754 0.630751 C 7.524800 21.214050 9.490488 0.002080 C 7.104602 22.423665 10.029681 -0.155833 C 6.743181 20.529161 8.379025 0.631611 C 8.380204 5.092838 4.665047 0.633169 C 12.156985 6.101722 1.173415 -0.075048 C 10.429921 4.463430 1.537253 0.273173 C 10.023479 4.996791 2.740856 -0.255094 C 8.929213 4.446157 3.396604 0.004099 C 8.250142 3.365827 2.850585 -0.153622 C 8.682846 2.817025 1.656432 0.003007 C 9.765857 3.348292 1.001734 -0.221948 C 7.887471 1.700840 1.009872 0.631879 C 1.404413 5.374174 25.796497 -0.070942 C 4.723478 3.198595 24.239819 0.004051 C 3.597947 3.852603 24.774549 -0.262586 C 3.177749 5.045207 24.211205 0.272921 C 3.875578 5.602121 23.125468 -0.228084 C 5.242473 1.955482 24.914204 0.630751 C 4.981100 4.956750 22.615938 0.002080 C 5.401298 3.747135 23.155131 -0.155833 C 5.762719 5.641639 21.504475 0.631611 C 8.380204 7.992562 21.585853 0.633169 C 12.156985 6.983678 25.077485 -0.075048 C 10.429921 8.621970 24.713647 0.273173 C 10.023479 8.088609 23.510044 -0.255094 C 8.929213 8.639243 22.854296 0.004099 C 8.250142 9.719573 23.400315 -0.153622 C 8.682846 10.268375 24.594468 0.003006 C 9.765857 9.737108 25.249166 -0.221948 C 7.887471 11.384560 25.241028 0.631879 C 1.404413 7.711226 0.454403 -0.070942 C 4.723478 9.886805 2.011081 0.004050 C 3.597947 9.232797 1.476351 -0.262586 C 3.177749 8.040193 2.039695 0.272921 C 3.875578 7.483279 3.125432 -0.228084 C 5.242473 11.129918 1.336696 0.630751 C 4.981100 8.128650 3.634962 0.002080 C 5.401298 9.338265 3.095769 -0.155833 C 5.762719 7.443761 4.746425 0.631611 C 4.125696 18.178238 8.460403 0.633169 C 0.348915 19.187122 11.952035 -0.075048 C 2.075979 17.548830 11.588197 0.273173 C 2.482421 18.082191 10.384594 -0.255094 C 3.576687 17.531557 9.728846 0.004099 C 4.255758 16.451227 10.274865 -0.153622 C 3.823054 15.902425 11.469018 0.003006 C 2.740043 16.433692 12.123716 -0.221948 C 4.618429 14.786240 12.115578 0.631879 C 11.101487 18.459574 13.579853 -0.070942 C 7.782422 16.283995 15.136531 0.004050 C 8.907953 16.938003 14.601801 -0.262586 C 9.328151 18.130607 15.165145 0.272921 C 8.630322 18.687521 16.250882 -0.228084 C 7.263427 15.040882 14.462146 0.630751 C 7.524800 18.042150 16.760412 0.002080 C 7.104602 16.832535 16.221219 -0.155833 C 6.743181 18.727039 17.871875 0.631611 C 8.380204 5.092838 8.460403 0.633169 C 12.156985 6.101722 11.952035 -0.075048 C 10.429921 4.463430 11.588197 0.273173 C 10.023479 4.996791 10.384594 -0.255094 C 8.929213 4.446157 9.728846 0.004099 C 8.250142 3.365827 10.274865 -0.153622 C 8.682846 2.817025 11.469018 0.003007 C 9.765857 3.348292 12.123716 -0.221948 C 7.887471 1.700840 12.115578 0.631879 C 1.404413 5.374174 13.579853 -0.070942 C 4.723478 3.198595 15.136531 0.004050 C 3.597947 3.852603 14.601801 -0.262586 C 3.177749 5.045207 15.165145 0.272921 C 3.875578 5.602121 16.250882 -0.228084 C 5.242473 1.955482 14.462146 0.630751 C 4.981100 4.956750 16.760412 0.002081 C 5.401298 3.747135 16.221219 -0.155833 C 5.762719 5.641639 17.871875 0.631612 C 4.125696 21.077962 21.585853 0.633169 C 0.348915 20.069078 25.077485 -0.075048 C 2.075979 21.707370 24.713647 0.273173 C 2.482421 21.174009 23.510044 -0.255094 C 3.576687 21.724643 22.854296 0.004099 C 4.255758 22.804973 23.400315 -0.153622 C 3.823054 23.353775 24.594468 0.003007 C 2.740043 22.822508 25.249166 -0.221948 C 4.618429 24.469960 25.241028 0.631879 C 11.101487 20.796626 0.454403 -0.070942 C 7.782422 22.972205 2.011081 0.004050 C 8.907953 22.318197 1.476351 -0.262586 C 9.328151 21.125593 2.039695 0.272921 C 8.630322 20.568679 3.125432 -0.228084 C 7.263427 24.215318 1.336696 0.630751 C 7.524800 21.214050 3.634962 0.002081 C 7.104602 22.423665 3.095769 -0.155833 C 6.743181 20.529161 4.746425 0.631612 C 4.125696 18.178238 4.665047 0.633169 C 0.348915 19.187122 1.173415 -0.075048 C 2.075979 17.548830 1.537253 0.273173 C 2.482421 18.082191 2.740856 -0.255094 C 3.576687 17.531557 3.396604 0.004099 C 4.255758 16.451227 2.850585 -0.153622 C 3.823054 15.902425 1.656432 0.003007 C 2.740043 16.433692 1.001734 -0.221948 C 4.618429 14.786240 1.009872 0.631879 C 11.101487 18.459574 25.796497 -0.070942 C 7.782422 16.283995 24.239819 0.004050 C 8.907953 16.938003 24.774549 -0.262586 C 9.328151 18.130607 24.211205 0.272921 C 8.630322 18.687521 23.125468 -0.228084 C 7.263427 15.040882 24.914204 0.630751 C 7.524800 18.042150 22.615938 0.002081 C 7.104602 16.832535 23.155131 -0.155833 C 6.743181 18.727039 21.504475 0.631611 C 8.380204 7.992562 17.790497 0.633168 C 12.156985 6.983678 14.298865 -0.075048 C 10.429921 8.621970 14.662703 0.273173 C 10.023479 8.088609 15.866306 -0.255094 C 8.929213 8.639243 16.522054 0.004099 C 8.250142 9.719573 15.976035 -0.153622 C 8.682846 10.268375 14.781882 0.003007 C 9.765857 9.737108 14.127184 -0.221948 C 7.887471 11.384560 14.135322 0.631879 C 1.404413 7.711226 12.671047 -0.070942 C 4.723478 9.886805 11.114369 0.004050 C 3.597947 9.232797 11.649099 -0.262586 C 3.177749 8.040193 11.085755 0.272921 C 3.875578 7.483279 10.000018 -0.228084 C 5.242473 11.129918 11.788754 0.630751 C 4.981100 8.128650 9.490488 0.002081 C 5.401298 9.338265 10.029681 -0.155833 C 5.762719 7.443761 8.379025 0.631611 C 11.986905 19.628100 13.125450 0.087270 C 0.518995 6.542700 0.000000 0.087270 C 0.518995 6.542700 13.125450 0.087270 C 11.986905 19.628100 0.000000 0.087270 O 5.131171 21.652935 18.301077 -0.590536 O 3.579189 20.051805 18.221800 -0.567110 O 1.066753 21.227659 13.869663 -0.205529 O 4.164465 24.982907 13.080561 -0.570264 O 5.688934 24.787673 14.702604 -0.585520 O 10.356136 20.362714 11.539371 -0.201102 O 7.827443 24.565483 12.846403 -0.581615 O 5.701440 21.097329 7.986574 -0.572077 O 6.280463 24.781916 11.241423 -0.574453 O 7.204649 19.443334 7.971873 -0.579706 O 7.374729 4.517865 5.175627 -0.590536 O 8.926711 6.118995 5.096350 -0.567110 O 11.439147 4.943141 0.744213 -0.205529 O 8.341435 1.187893 26.206011 -0.570264 O 6.816966 1.383127 1.577154 -0.585520 O 2.149764 5.808086 24.664821 -0.201102 O 4.678457 1.605317 25.971853 -0.581615 O 6.804460 5.073471 21.112024 -0.572077 O 6.225437 1.388884 24.366873 -0.574453 O 5.301251 6.727466 21.097323 -0.579706 O 7.374729 8.567535 21.075273 -0.590536 O 8.926711 6.966405 21.154550 -0.567110 O 11.439147 8.142259 25.506687 -0.205529 O 8.341435 11.897507 0.044889 -0.570264 O 6.816966 11.702273 24.673746 -0.585520 O 2.149764 7.277314 1.586079 -0.201102 O 4.678457 11.480083 0.279047 -0.581615 O 6.804460 8.011929 5.138876 -0.572077 O 6.225437 11.696516 1.884027 -0.574453 O 5.301251 6.357934 5.153577 -0.579706 O 5.131171 17.603265 7.949823 -0.590536 O 3.579189 19.204395 8.029100 -0.567110 O 1.066753 18.028541 12.381237 -0.205529 O 4.164465 14.273293 13.170339 -0.570264 O 5.688934 14.468527 11.548296 -0.585520 O 10.356136 18.893486 14.711529 -0.201102 O 7.827443 14.690717 13.404497 -0.581615 O 5.701440 18.158871 18.264326 -0.572077 O 6.280463 14.474284 15.009477 -0.574453 O 7.204649 19.812866 18.279027 -0.579706 O 7.374729 4.517865 7.949823 -0.590536 O 8.926711 6.118995 8.029100 -0.567110 O 11.439147 4.943141 12.381237 -0.205529 O 8.341435 1.187893 13.170339 -0.570264 O 6.816966 1.383127 11.548296 -0.585520 O 2.149764 5.808086 14.711529 -0.201102 O 4.678457 1.605317 13.404497 -0.581615 O 6.804460 5.073471 18.264326 -0.572077 O 6.225437 1.388884 15.009477 -0.574453 O 5.301251 6.727466 18.279027 -0.579706 O 5.131171 21.652935 21.075273 -0.590536 O 3.579189 20.051805 21.154550 -0.567110 O 1.066753 21.227659 25.506687 -0.205529 O 4.164465 24.982907 0.044889 -0.570264 O 5.688934 24.787673 24.673746 -0.585520 O 10.356136 20.362714 1.586079 -0.201102 O 7.827443 24.565483 0.279047 -0.581615 O 5.701440 21.097329 5.138876 -0.572077 O 6.280463 24.781916 1.884027 -0.574453 O 7.204649 19.443334 5.153577 -0.579706 O 5.131171 17.603265 5.175627 -0.590536 O 3.579189 19.204395 5.096350 -0.567110 O 1.066753 18.028541 0.744213 -0.205529 O 4.164465 14.273293 26.206011 -0.570264 O 5.688934 14.468527 1.577154 -0.585520 O 10.356136 18.893486 24.664821 -0.201102 O 7.827443 14.690717 25.971853 -0.581615 O 5.701440 18.158871 21.112024 -0.572077 O 6.280463 14.474284 24.366873 -0.574453 O 7.204649 19.812866 21.097323 -0.579706 O 7.374729 8.567535 18.301077 -0.590536 O 8.926711 6.966405 18.221800 -0.567110 O 11.439147 8.142259 13.869663 -0.205529 O 8.341435 11.897507 13.080561 -0.570264 O 6.816966 11.702273 14.702604 -0.585520 O 2.149764 7.277314 11.539371 -0.201102 O 4.678457 11.480083 12.846403 -0.581615 O 6.804460 8.011929 7.986574 -0.572077 O 6.225437 11.696516 11.241423 -0.574453 O 5.301251 6.357934 7.971873 -0.579706 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 5.239472 0.172727 12.044963 1.055334 70.829854 0.12402442E+04 0.35629953E+05 14.300364 11.697272 0.329021 2.020457 0.996704 41.081046 106.750744 0.515353 0.413707 -1.133688 -0.139057 0.050573 -0.169225 0.224792 -0.035941 0.112632 -0.048255 0.075971 0.187922 -0.085174 -0.080909 0.166082 17.851960 15.068023 1.501814 -4.890596 25.009590 1.051324 13.478266 -0.000001 2 Zn 7.266428 25.998073 25.170413 1.055334 70.829854 0.12402442E+04 0.35629953E+05 14.300364 11.697272 0.329021 2.020457 0.996704 41.081046 106.750744 0.515353 0.413707 -1.133688 0.139057 -0.050573 -0.169225 0.224792 -0.035941 -0.112632 0.048255 0.075971 0.187922 -0.085174 -0.080909 0.166082 17.851960 15.068022 1.501814 4.890596 25.009590 -1.051324 13.478266 -0.000001 3 Zn 7.266428 13.258127 1.080487 1.055334 70.829853 0.12402442E+04 0.35629953E+05 14.300365 11.697272 0.329021 2.020457 0.996704 41.081045 106.750742 0.515353 0.413707 -1.133688 0.139057 0.050573 0.169225 0.224792 0.035941 0.112632 0.048255 0.075971 0.187922 -0.085174 -0.080909 0.166082 17.851960 15.068022 -1.501813 -4.890596 25.009590 -1.051324 13.478267 -0.000001 4 Zn 5.239472 12.912673 14.205937 1.055334 70.829855 0.12402442E+04 0.35629955E+05 14.300365 11.697272 0.329021 2.020457 0.996704 41.081046 106.750745 0.515353 0.413707 -1.133688 -0.139057 -0.050573 0.169225 0.224792 0.035941 -0.112632 -0.048255 0.075971 0.187922 -0.085174 -0.080909 0.166082 17.851960 15.068023 -1.501814 4.890596 25.009590 1.051324 13.478267 -0.000001 5 Zn 7.266428 25.998073 14.205937 1.055334 70.829848 0.12402441E+04 0.35629949E+05 14.300363 11.697271 0.329021 2.020457 0.996704 41.081045 106.750739 0.515353 0.413707 -1.133688 0.139057 -0.050573 0.169225 0.224792 -0.035941 0.112632 -0.048255 0.075971 0.187923 -0.085174 -0.080909 0.166082 17.851958 15.068021 1.501813 -4.890596 25.009588 1.051324 13.478266 -0.000001 6 Zn 5.239472 0.172727 1.080487 1.055334 70.829847 0.12402441E+04 0.35629949E+05 14.300363 11.697271 0.329021 2.020457 0.996704 41.081045 106.750739 0.515353 0.413707 -1.133688 -0.139057 0.050573 0.169225 0.224792 -0.035941 -0.112632 0.048255 0.075971 0.187922 -0.085174 -0.080909 0.166082 17.851958 15.068021 1.501813 4.890596 25.009587 -1.051324 13.478265 -0.000001 7 Zn 5.239472 12.912673 25.170413 1.055334 70.829852 0.12402441E+04 0.35629951E+05 14.300364 11.697271 0.329021 2.020457 0.996704 41.081045 106.750741 0.515353 0.413707 -1.133688 -0.139057 -0.050573 -0.169225 0.224792 0.035941 0.112632 0.048255 0.075971 0.187922 -0.085174 -0.080909 0.166082 17.851959 15.068022 -1.501813 -4.890596 25.009589 -1.051324 13.478266 -0.000001 8 Zn 7.266428 13.258127 12.044963 1.055334 70.829854 0.12402442E+04 0.35629953E+05 14.300364 11.697272 0.329021 2.020457 0.996704 41.081046 106.750744 0.515353 0.413707 -1.133688 0.139057 0.050573 -0.169225 0.224792 0.035941 -0.112632 -0.048255 0.075971 0.187922 -0.085174 -0.080909 0.166082 17.851959 15.068022 -1.501813 4.890596 25.009589 1.051324 13.478266 -0.000001 9 Zn 6.419654 21.026406 19.688175 1.066804 70.953178 0.11908227E+04 0.33869046E+05 14.276620 11.428890 0.351836 2.029713 0.996626 40.709158 105.305411 0.523550 0.411332 -1.135158 0.146582 0.173976 -0.000000 0.227495 0.109388 0.000000 -0.000000 -0.038653 -0.233593 -0.077864 -0.072150 0.150015 18.154935 14.645856 -5.194606 0.000000 13.697035 -0.000000 26.121912 -0.000003 10 Zn 4.375064 18.860249 19.688175 1.045836 69.396118 0.12499145E+04 0.35959108E+05 14.108614 11.740512 0.365081 2.031301 0.996640 41.141318 106.804710 0.514816 0.413547 -1.134380 -0.151684 -0.170346 -0.000000 0.228092 0.132873 0.000000 0.000000 -0.042347 -0.263514 -0.090630 -0.087838 0.178468 17.384013 14.549759 -4.635026 0.000000 12.971244 -0.000000 24.631035 -0.000001 11 Zn 6.086246 5.144394 6.562725 1.066804 70.953172 0.11908226E+04 0.33869042E+05 14.276619 11.428889 0.351836 2.029713 0.996626 40.709157 105.305406 0.523550 0.411332 -1.135158 -0.146582 -0.173976 -0.000000 0.227495 0.109388 -0.000000 -0.000000 -0.038653 -0.233593 -0.077864 -0.072150 0.150015 18.154933 14.645855 -5.194606 0.000000 13.697034 -0.000000 26.121910 -0.000003 12 Zn 8.130836 7.310551 6.562725 1.045836 69.396106 0.12499142E+04 0.35959099E+05 14.108612 11.740511 0.365082 2.031301 0.996640 41.141317 106.804702 0.514817 0.413547 -1.134380 0.151684 0.170346 0.000000 0.228092 0.132873 -0.000000 0.000000 -0.042347 -0.263514 -0.090630 -0.087838 0.178468 17.384010 14.549757 -4.635025 0.000000 12.971242 -0.000000 24.631031 -0.000001 13 Zn 6.086246 7.941006 19.688175 1.066804 70.953178 0.11908227E+04 0.33869046E+05 14.276620 11.428890 0.351836 2.029713 0.996626 40.709157 105.305409 0.523550 0.411332 -1.135158 -0.146582 0.173976 -0.000000 0.227495 -0.109388 -0.000000 0.000000 -0.038653 -0.233593 -0.077864 -0.072150 0.150015 18.154935 14.645856 5.194606 0.000000 13.697035 0.000000 26.121913 -0.000003 14 Zn 8.130836 5.774849 19.688175 1.045836 69.396114 0.12499144E+04 0.35959105E+05 14.108613 11.740512 0.365081 2.031301 0.996640 41.141318 106.804708 0.514816 0.413547 -1.134380 0.151684 -0.170346 -0.000000 0.228092 -0.132873 0.000000 0.000000 -0.042347 -0.263514 -0.090630 -0.087838 0.178468 17.384012 14.549758 4.635026 -0.000000 12.971244 -0.000000 24.631033 -0.000001 15 Zn 6.419654 18.229794 6.562725 1.066804 70.953174 0.11908226E+04 0.33869044E+05 14.276619 11.428889 0.351836 2.029713 0.996626 40.709157 105.305407 0.523550 0.411332 -1.135158 0.146582 -0.173976 -0.000000 0.227495 -0.109388 0.000000 -0.000000 -0.038653 -0.233593 -0.077864 -0.072150 0.150015 18.154934 14.645855 5.194606 0.000000 13.697035 0.000000 26.121911 -0.000003 16 Zn 4.375064 20.395951 6.562725 1.045836 69.396113 0.12499144E+04 0.35959105E+05 14.108614 11.740512 0.365081 2.031301 0.996640 41.141317 106.804706 0.514816 0.413547 -1.134380 -0.151684 0.170346 0.000000 0.228092 -0.132873 -0.000000 0.000000 -0.042347 -0.263514 -0.090630 -0.087838 0.178468 17.384012 14.549758 4.635026 0.000000 12.971244 0.000000 24.631034 -0.000001 17 H 0.965455 19.363775 14.545624 0.100910 1.266704 0.10211282E+02 0.10511788E+03 1.851179 1.799737 -0.988053 2.398889 0.997286 3.534699 9.693966 0.500196 1.189513 -0.731863 0.023157 -0.025854 0.008874 0.035825 0.000587 -0.000399 -0.012530 0.005262 -0.025209 -0.016902 0.006684 0.010219 1.895394 2.108300 -0.272936 0.223500 1.936413 0.023928 1.641470 0.000000 18 H 12.300803 20.279753 15.068017 0.100283 1.292974 0.10272445E+02 0.10547899E+03 1.848027 1.783278 -0.966354 2.406077 0.997625 3.488259 9.429333 0.513829 1.160902 -0.739309 -0.019607 0.010948 0.026863 0.035013 -0.006314 -0.004983 0.005025 -0.018271 0.011971 -0.013764 0.000304 0.013460 1.897654 2.169161 0.071582 -0.321125 1.547883 0.143083 1.975917 0.000000 19 H 2.028457 20.452480 16.236182 0.133208 1.122029 0.84020816E+01 0.82708252E+02 1.715090 1.640805 -1.221451 2.306494 0.996085 3.416085 9.281985 0.517829 1.201595 -0.727099 -0.015407 -0.027103 0.018354 0.036178 0.011997 -0.001741 -0.007170 -0.001099 -0.008498 -0.012320 -0.003372 0.015692 1.741019 1.766787 0.367342 0.074674 1.782575 -0.185261 1.673696 0.000000 20 H 4.998608 23.158541 16.409438 0.128644 1.167075 0.87770466E+01 0.87312369E+02 1.755080 1.673558 -1.322167 2.256661 0.995538 3.470053 9.465848 0.514534 1.196642 -0.728143 0.031359 0.015658 0.018654 0.039706 0.006491 0.008706 0.005268 0.006983 -0.008671 -0.008777 -0.005924 0.014702 1.780165 1.886044 0.282262 0.288628 1.685189 -0.038707 1.769261 -0.000001 21 H 2.447405 23.200414 13.330207 0.140790 1.170065 0.87722807E+01 0.86920112E+02 1.749051 1.668240 -1.154487 2.349838 0.996687 3.290055 8.845906 0.519592 1.189696 -0.731998 -0.011656 0.016569 -0.031844 0.037741 -0.002208 0.009412 -0.005149 0.004704 0.022520 -0.008327 -0.006596 0.014923 1.767857 1.646368 0.077242 0.211587 1.718540 -0.305941 1.938664 0.000000 22 H 11.651747 21.559505 12.435051 0.098069 1.300228 0.10352088E+02 0.10644686E+03 1.852065 1.788150 -0.955016 2.410987 0.997762 3.488003 9.419285 0.514269 1.158274 -0.740112 0.020199 0.027402 -0.012989 0.036436 0.004732 -0.006439 -0.005184 -0.013848 0.020452 -0.013034 -0.000274 0.013308 1.900472 2.171884 0.323627 0.051860 1.974944 -0.150544 1.554588 0.000000 23 H 10.501204 21.059643 13.385334 0.099104 1.269661 0.10262191E+02 0.10584223E+03 1.856922 1.806049 -0.991279 2.395191 0.997242 3.564487 9.805747 0.498238 1.191929 -0.731016 -0.022886 0.009655 0.025601 0.035671 0.000079 0.000621 0.012823 0.014196 0.006074 -0.016834 0.006023 0.010811 1.901652 2.105106 -0.233300 -0.262555 1.653963 -0.010941 1.945887 0.000000 24 H 9.364418 22.682232 12.372049 0.136544 1.101016 0.82496387E+01 0.80932971E+02 1.699442 1.630087 -1.249580 2.293555 0.995957 3.422424 9.319610 0.516889 1.207864 -0.725290 0.015326 0.017548 0.026537 0.035313 0.002199 0.012084 0.007071 0.004038 0.005600 -0.012109 -0.003823 0.015932 1.724529 1.744289 -0.085607 0.342658 1.673854 0.191145 1.755444 0.000000 25 H 8.915456 19.766805 9.626205 0.142126 1.148835 0.85899649E+01 0.84681874E+02 1.726337 1.649041 -1.167517 2.343160 0.996612 3.287371 8.820992 0.523364 1.187143 -0.732270 0.010518 -0.031499 -0.015755 0.036756 -0.009749 -0.002824 0.004659 -0.008833 -0.018423 -0.007738 -0.007427 0.015165 1.746686 1.615031 -0.177158 0.095418 1.916960 0.310278 1.708066 0.000000 26 H 6.371756 22.865428 9.665581 0.129360 1.190931 0.90415869E+01 0.90569646E+02 1.779983 1.700554 -1.312664 2.265081 0.995354 3.458343 9.451476 0.509801 1.199410 -0.728081 -0.030857 0.019375 -0.016869 0.040151 -0.009038 0.007298 -0.004658 0.007493 -0.007256 -0.008588 -0.006649 0.015237 1.798106 1.901163 -0.290420 0.285627 1.785569 0.021943 1.707587 -0.000001 27 H 11.540445 6.807025 1.420174 0.100910 1.266704 0.10211284E+02 0.10511791E+03 1.851180 1.799738 -0.988053 2.398889 0.997286 3.534699 9.693967 0.500196 1.189513 -0.731863 -0.023157 0.025854 0.008874 0.035825 0.000587 0.000399 0.012530 0.005262 -0.025209 -0.016902 0.006684 0.010219 1.895395 2.108301 -0.272936 -0.223500 1.936414 -0.023928 1.641470 0.000000 28 H 0.205097 5.891047 1.942567 0.100283 1.292974 0.10272447E+02 0.10547902E+03 1.848028 1.783278 -0.966354 2.406077 0.997625 3.488259 9.429334 0.513829 1.160902 -0.739308 0.019607 -0.010948 0.026863 0.035013 -0.006314 0.004983 -0.005025 -0.018271 0.011971 -0.013764 0.000304 0.013460 1.897654 2.169161 0.071582 0.321125 1.547884 -0.143083 1.975917 0.000000 29 H 10.477443 5.718320 3.110732 0.133208 1.122029 0.84020816E+01 0.82708252E+02 1.715090 1.640805 -1.221451 2.306494 0.996085 3.416085 9.281985 0.517829 1.201595 -0.727099 0.015407 0.027103 0.018354 0.036178 0.011997 0.001741 0.007170 -0.001099 -0.008498 -0.012320 -0.003372 0.015692 1.741019 1.766787 0.367342 -0.074674 1.782575 0.185261 1.673696 0.000000 30 H 7.507292 3.012259 3.283988 0.128644 1.167075 0.87770465E+01 0.87312369E+02 1.755080 1.673558 -1.322167 2.256661 0.995538 3.470053 9.465848 0.514534 1.196642 -0.728143 -0.031359 -0.015658 0.018654 0.039706 0.006491 -0.008706 -0.005268 0.006983 -0.008671 -0.008777 -0.005924 0.014702 1.780165 1.886044 0.282262 -0.288628 1.685189 0.038707 1.769261 -0.000001 31 H 10.058495 2.970386 0.204757 0.140790 1.170064 0.87722783E+01 0.86920078E+02 1.749050 1.668239 -1.154487 2.349838 0.996687 3.290055 8.845904 0.519592 1.189695 -0.731998 0.011656 -0.016569 -0.031844 0.037741 -0.002208 -0.009412 0.005149 0.004704 0.022520 -0.008327 -0.006596 0.014923 1.767856 1.646367 0.077242 -0.211586 1.718539 0.305940 1.938663 0.000000 32 H 0.854153 4.611295 25.560501 0.098069 1.300228 0.10352088E+02 0.10644686E+03 1.852065 1.788150 -0.955016 2.410987 0.997762 3.488003 9.419285 0.514269 1.158274 -0.740112 -0.020199 -0.027402 -0.012989 0.036436 0.004732 0.006439 0.005184 -0.013848 0.020452 -0.013034 -0.000274 0.013308 1.900472 2.171884 0.323627 -0.051860 1.974944 0.150544 1.554588 0.000000 33 H 2.004696 5.111157 0.259884 0.099104 1.269661 0.10262191E+02 0.10584223E+03 1.856922 1.806049 -0.991279 2.395191 0.997242 3.564487 9.805747 0.498238 1.191929 -0.731016 0.022886 -0.009655 0.025601 0.035671 0.000079 -0.000621 -0.012823 0.014196 0.006075 -0.016834 0.006023 0.010811 1.901652 2.105106 -0.233300 0.262555 1.653963 0.010941 1.945887 0.000000 34 H 3.141482 3.488568 25.497499 0.136544 1.101016 0.82496388E+01 0.80932969E+02 1.699442 1.630087 -1.249580 2.293555 0.995957 3.422424 9.319609 0.516890 1.207863 -0.725291 -0.015326 -0.017548 0.026537 0.035313 0.002199 -0.012084 -0.007071 0.004038 0.005600 -0.012109 -0.003823 0.015932 1.724528 1.744289 -0.085607 -0.342658 1.673853 -0.191145 1.755444 0.000000 35 H 3.590444 6.403995 22.751655 0.142126 1.148834 0.85899626E+01 0.84681843E+02 1.726337 1.649041 -1.167516 2.343160 0.996612 3.287371 8.820990 0.523365 1.187142 -0.732270 -0.010518 0.031499 -0.015755 0.036756 -0.009749 0.002824 -0.004659 -0.008833 -0.018423 -0.007738 -0.007427 0.015165 1.746685 1.615031 -0.177158 -0.095418 1.916959 -0.310278 1.708066 0.000000 36 H 6.134144 3.305372 22.791031 0.129360 1.190930 0.90415832E+01 0.90569605E+02 1.779983 1.700554 -1.312664 2.265081 0.995354 3.458342 9.451475 0.509801 1.199410 -0.728081 0.030857 -0.019375 -0.016869 0.040151 -0.009038 -0.007298 0.004658 0.007493 -0.007256 -0.008588 -0.006649 0.015237 1.798107 1.901163 -0.290420 -0.285627 1.785569 -0.021943 1.707587 -0.000001 37 H 11.540445 6.278375 24.830726 0.100910 1.266704 0.10211282E+02 0.10511788E+03 1.851179 1.799737 -0.988053 2.398889 0.997286 3.534699 9.693966 0.500196 1.189513 -0.731863 -0.023157 -0.025854 -0.008874 0.035825 -0.000587 -0.000399 0.012530 0.005262 -0.025209 -0.016902 0.006684 0.010219 1.895394 2.108300 0.272936 0.223500 1.936413 -0.023928 1.641470 0.000000 38 H 0.205097 7.194353 24.308333 0.100283 1.292974 0.10272445E+02 0.10547898E+03 1.848027 1.783278 -0.966354 2.406077 0.997625 3.488259 9.429332 0.513829 1.160902 -0.739309 0.019607 0.010948 -0.026863 0.035013 0.006314 -0.004983 -0.005025 -0.018271 0.011971 -0.013764 0.000304 0.013460 1.897653 2.169161 -0.071582 -0.321125 1.547883 -0.143083 1.975916 0.000000 39 H 10.477443 7.367080 23.140168 0.133208 1.122029 0.84020802E+01 0.82708231E+02 1.715089 1.640804 -1.221450 2.306494 0.996085 3.416085 9.281983 0.517829 1.201594 -0.727099 0.015407 -0.027103 -0.018354 0.036178 -0.011997 -0.001741 0.007170 -0.001099 -0.008498 -0.012320 -0.003372 0.015692 1.741019 1.766786 -0.367342 0.074674 1.782574 0.185261 1.673696 0.000000 40 H 7.507292 10.073141 22.966912 0.128644 1.167075 0.87770466E+01 0.87312373E+02 1.755080 1.673558 -1.322167 2.256661 0.995538 3.470053 9.465849 0.514534 1.196642 -0.728143 -0.031359 0.015658 -0.018654 0.039706 -0.006491 0.008706 -0.005268 0.006983 -0.008671 -0.008777 -0.005924 0.014702 1.780165 1.886044 -0.282262 0.288628 1.685189 0.038707 1.769261 -0.000001 41 H 10.058495 10.115014 26.046143 0.140790 1.170065 0.87722797E+01 0.86920094E+02 1.749050 1.668240 -1.154487 2.349838 0.996687 3.290055 8.845904 0.519592 1.189695 -0.731998 0.011656 0.016569 0.031844 0.037741 0.002208 0.009412 0.005149 0.004704 0.022520 -0.008327 -0.006596 0.014923 1.767857 1.646368 -0.077242 0.211586 1.718539 0.305940 1.938663 0.000000 42 H 0.854153 8.474105 0.690399 0.098069 1.300228 0.10352087E+02 0.10644684E+03 1.852064 1.788150 -0.955016 2.410987 0.997762 3.488003 9.419284 0.514269 1.158273 -0.740112 -0.020199 0.027402 0.012989 0.036436 -0.004732 -0.006439 0.005184 -0.013848 0.020452 -0.013034 -0.000274 0.013308 1.900472 2.171883 -0.323627 0.051860 1.974944 0.150544 1.554588 0.000000 43 H 2.004696 7.974243 25.991016 0.099104 1.269661 0.10262192E+02 0.10584225E+03 1.856922 1.806050 -0.991279 2.395191 0.997242 3.564487 9.805747 0.498238 1.191929 -0.731016 0.022886 0.009655 -0.025601 0.035671 -0.000079 0.000621 -0.012823 0.014196 0.006075 -0.016834 0.006023 0.010811 1.901652 2.105106 0.233300 -0.262555 1.653963 0.010941 1.945887 0.000000 44 H 3.141482 9.596832 0.753401 0.136544 1.101016 0.82496387E+01 0.80932971E+02 1.699442 1.630087 -1.249580 2.293555 0.995957 3.422424 9.319610 0.516889 1.207864 -0.725290 -0.015326 0.017548 -0.026537 0.035313 -0.002199 0.012084 -0.007071 0.004038 0.005600 -0.012109 -0.003823 0.015932 1.724529 1.744289 0.085607 0.342658 1.673854 -0.191145 1.755444 0.000000 45 H 3.590444 6.681405 3.499245 0.142126 1.148835 0.85899644E+01 0.84681866E+02 1.726337 1.649041 -1.167517 2.343160 0.996612 3.287371 8.820991 0.523364 1.187142 -0.732270 -0.010518 -0.031499 0.015755 0.036756 0.009749 -0.002824 -0.004659 -0.008833 -0.018423 -0.007738 -0.007427 0.015165 1.746685 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0.060904 0.079687 -0.013531 -0.084339 0.041606 0.042734 8.400675 9.529798 -0.396060 4.014225 5.903223 -0.887889 9.769006 -0.000001 313 O 6.280463 14.474284 24.366873 -0.574453 30.008505 0.45733840E+03 0.10530072E+05 7.547509 6.479023 0.551149 2.222496 0.999036 27.138198 69.201259 0.772858 0.344201 -1.154146 0.024159 0.024145 -0.004379 0.034435 0.008108 -0.004365 0.057694 0.042405 -0.123457 -0.082586 0.037082 0.045504 8.560414 8.344418 3.966610 -0.363431 11.280729 -1.142021 6.056094 -0.000001 314 O 7.204649 19.812866 21.097323 -0.579706 30.792906 0.46828013E+03 0.10848163E+05 7.695351 6.566963 0.526052 2.213835 0.999084 27.214026 69.654216 0.765598 0.345346 -1.152950 0.002659 -0.027364 0.023175 0.035958 -0.003663 -0.058841 -0.001348 -0.082791 -0.001396 -0.083187 0.040556 0.042631 8.788055 6.315134 -1.029784 1.674136 9.495615 -4.219449 10.553417 -0.000000 315 O 7.374729 8.567535 18.301077 -0.590536 32.017753 0.48266114E+03 0.11260239E+05 7.900170 6.660153 0.532178 2.211945 0.999067 27.420901 70.309595 0.761804 0.344633 -1.154155 0.029995 0.010968 -0.017706 0.036517 0.000459 -0.001888 0.065014 0.078052 -0.028897 -0.088105 0.042876 0.045229 9.150158 9.195914 0.468027 -4.709733 6.218372 -1.086588 12.036187 -0.000001 316 O 8.926711 6.966405 18.221800 -0.567110 28.774944 0.44047989E+03 0.10052901E+05 7.316313 6.357469 0.583412 2.235910 0.999071 26.945536 68.536322 0.779951 0.344091 -1.153576 -0.000467 0.029527 -0.013413 0.032434 0.011132 0.059081 -0.005959 -0.072584 -0.036219 -0.082162 0.037414 0.044748 8.102945 5.999967 0.103155 -0.900576 8.386426 -3.709894 9.922441 -0.000000 317 O 11.439147 8.142259 13.869663 -0.205529 31.289913 0.32623600E+03 0.68845428E+04 7.994560 5.477287 0.490781 2.285566 0.999401 22.245574 53.829024 0.841652 0.344850 -1.156726 -0.013213 -0.108182 0.144840 0.181264 -0.141432 -0.032892 -0.002809 -0.007590 -0.214600 -0.119680 -0.059335 0.179015 11.250859 15.837794 -7.802198 -4.823185 10.615147 2.849069 7.299635 0.000001 318 O 8.341435 11.897507 13.080561 -0.570264 29.038668 0.44290225E+03 0.10118906E+05 7.367790 6.365447 0.558401 2.226409 0.999179 27.014427 68.678154 0.781446 0.343069 -1.154793 0.001940 -0.018062 0.025528 0.031332 0.048745 0.007777 -0.011923 -0.066838 0.132852 -0.082467 0.033127 0.049340 8.277645 6.411608 -1.618450 0.825588 9.929572 -3.704157 8.491755 0.000000 319 O 6.816966 11.702273 14.702604 -0.585520 32.155094 0.49180855E+03 0.11529211E+05 7.928258 6.742061 0.535911 2.213622 0.998907 27.448703 70.582842 0.753845 0.346594 -1.152361 0.035719 -0.017076 0.010060 0.040849 0.013105 -0.006686 0.069481 0.053239 -0.087212 -0.091986 0.039636 0.052350 9.080326 10.918093 -4.754113 0.528974 10.255510 -0.865640 6.067375 -0.000001 320 O 2.149764 7.277314 11.539371 -0.201102 31.091420 0.32352396E+03 0.68179415E+04 7.963681 5.461936 0.477133 2.281657 0.999399 22.210641 53.832960 0.840507 0.345794 -1.155111 0.015698 0.147274 0.109394 0.184128 0.026255 -0.138454 0.003964 0.115538 0.097217 -0.113173 -0.063386 0.176558 11.128443 16.057315 4.608715 -7.664437 7.079652 -2.573122 10.248363 0.000000 321 O 4.678457 11.480083 12.846403 -0.581615 31.025328 0.47700132E+03 0.11100409E+05 7.725671 6.634279 0.545453 2.218300 0.998962 27.336724 70.108840 0.760655 0.346018 -1.152482 -0.003148 -0.016851 -0.034898 0.038881 -0.065041 0.004589 -0.000106 0.005832 0.132476 -0.087259 0.040188 0.047071 8.692143 6.024616 0.769987 0.084326 10.727339 4.270736 9.324474 0.000000 322 O 6.804460 8.011929 7.986574 -0.572077 29.730596 0.45926242E+03 0.10586815E+05 7.496004 6.502462 0.583535 2.233995 0.998959 27.117503 69.217755 0.769619 0.345244 -1.153128 -0.028141 0.005460 0.019591 0.034721 0.004127 0.002459 -0.060904 0.079687 -0.013531 -0.084339 0.041606 0.042734 8.400675 9.529797 -0.396060 -4.014225 5.903222 0.887889 9.769005 -0.000001 323 O 6.225437 11.696516 11.241423 -0.574453 30.008504 0.45733837E+03 0.10530071E+05 7.547509 6.479023 0.551149 2.222496 0.999036 27.138197 69.201256 0.772858 0.344201 -1.154146 -0.024159 -0.024145 -0.004379 0.034435 0.008108 0.004365 -0.057694 0.042405 -0.123457 -0.082586 0.037082 0.045504 8.560414 8.344418 3.966610 0.363431 11.280729 1.142021 6.056094 -0.000001 324 O 5.301251 6.357934 7.971873 -0.579706 30.792905 0.46828012E+03 0.10848162E+05 7.695351 6.566963 0.526051 2.213835 0.999084 27.214026 69.654216 0.765598 0.345346 -1.152950 -0.002659 0.027364 0.023175 0.035958 -0.003663 0.058841 0.001348 -0.082791 -0.001396 -0.083187 0.040556 0.042631 8.788055 6.315134 -1.029784 -1.674136 9.495615 4.219449 10.553417 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000005 The total net atomic charge of the unit cell is -0.000012 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= 1024052 The rms potential error without charges in kcal/mol is= 5.60881 The rms potential error with partial charges in kcal/mol is= 1.19639 The RRMSE value at monopole order= 0.21331 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.20465 The RRMSE value at monopole order with cloud penetration is= 0.21478 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39846 The RRMSE value at dipole order= 0.07104 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38890 The RRMSE value at dipole order with cloud penetration= 0.06934 ****************************************************** 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.