320 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.047300 0.000000 0.000000 }, { 0.000000 17.789200 0.000000 }, { 0.000000 0.000000 17.789200 }] Zn 13.114625 13.341900 13.341900 0.721271 Zn 5.590975 13.341900 13.341900 0.721271 Zn 9.456325 4.447300 4.447300 0.721271 Zn 1.932675 4.447300 4.447300 0.721271 Si 9.351446 13.341900 13.341900 1.812526 Si 1.827796 13.341900 13.341900 1.812526 Si 13.219504 4.447300 4.447300 1.812526 Si 5.695854 4.447300 4.447300 1.812526 H 11.602973 14.708111 15.620697 0.104483 H 11.625544 14.950044 0.133419 0.126585 H 14.696698 12.315463 0.273954 0.126351 H 14.641023 12.208728 15.747000 0.103158 H 13.243129 11.769335 2.323270 0.121830 H 13.169397 15.997828 4.335228 0.118619 H 13.101684 15.812820 2.038642 0.111820 H 11.602973 11.975689 11.063103 0.104483 H 11.625544 11.733756 8.761181 0.126585 H 14.696698 14.368337 8.620646 0.126351 H 14.641023 14.475072 10.936800 0.103158 H 13.243129 14.914465 6.571330 0.121831 H 13.169397 10.685972 4.559372 0.118619 H 13.101684 10.870980 6.855958 0.111820 H 11.602973 11.063103 14.708111 0.104483 H 11.625544 8.761181 14.950044 0.126585 H 14.696698 8.620646 12.315463 0.126351 H 14.641023 10.936800 12.208728 0.103158 H 13.243129 6.571330 11.769335 0.121831 H 13.169397 4.559372 15.997828 0.118619 H 13.101684 6.855958 15.812820 0.111820 H 11.602973 15.620697 11.975689 0.104483 H 11.625544 0.133419 11.733756 0.126585 H 14.696698 0.273954 14.368337 0.126351 H 14.641023 15.747000 14.475072 0.103158 H 13.243129 2.323270 14.914465 0.121831 H 13.169397 4.335228 10.685972 0.118619 H 13.101684 2.038642 10.870980 0.111820 H 4.079323 14.708111 11.063103 0.104483 H 4.101894 14.950044 8.761181 0.126585 H 7.173048 12.315463 8.620646 0.126351 H 7.117373 12.208728 10.936800 0.103158 H 5.719479 11.769335 6.571330 0.121831 H 5.645747 15.997828 4.559372 0.118619 H 5.578034 15.812820 6.855958 0.111820 H 4.079323 11.975689 15.620697 0.104483 H 4.101894 11.733756 0.133419 0.126585 H 7.173048 14.368337 0.273954 0.126351 H 7.117373 14.475072 15.747000 0.103159 H 5.719479 14.914465 2.323270 0.121831 H 5.645747 10.685972 4.335228 0.118619 H 5.578034 10.870980 2.038642 0.111821 H 4.079323 11.063103 11.975689 0.104483 H 4.101894 8.761181 11.733756 0.126585 H 7.173048 8.620646 14.368337 0.126351 H 7.117373 10.936800 14.475072 0.103159 H 5.719479 6.571330 14.914465 0.121831 H 5.645747 4.559372 10.685972 0.118619 H 5.578034 6.855958 10.870980 0.111821 H 4.079323 15.620697 14.708111 0.104483 H 4.101894 0.133419 14.950044 0.126585 H 7.173048 0.273954 12.315463 0.126351 H 7.117373 15.747000 12.208728 0.103158 H 5.719479 2.323270 11.769335 0.121831 H 5.645747 4.335228 15.997828 0.118619 H 5.578034 2.038642 15.812820 0.111820 H 10.967977 3.081089 6.726097 0.104484 H 10.945406 2.839156 9.028019 0.126585 H 7.874252 5.473737 9.168554 0.126351 H 7.929927 5.580472 6.852400 0.103159 H 9.327821 6.019865 11.217870 0.121831 H 9.401553 1.791372 13.229828 0.118619 H 9.469266 1.976380 10.933242 0.111820 H 10.967977 5.813511 2.168503 0.104484 H 10.945406 6.055444 17.655781 0.126585 H 7.874252 3.420863 17.515246 0.126351 H 7.929927 3.314128 2.042200 0.103159 H 9.327821 2.874735 15.465930 0.121831 H 9.401553 7.103228 13.453972 0.118619 H 9.469266 6.918220 15.750558 0.111820 H 10.967977 6.726097 5.813511 0.104484 H 10.945406 9.028019 6.055444 0.126585 H 7.874252 9.168554 3.420863 0.126351 H 7.929927 6.852400 3.314128 0.103159 H 9.327821 11.217870 2.874735 0.121831 H 9.401553 13.229828 7.103228 0.118619 H 9.469266 10.933242 6.918220 0.111820 H 10.967977 2.168503 3.081089 0.104483 H 10.945406 17.655781 2.839156 0.126585 H 7.874252 17.515246 5.473737 0.126351 H 7.929927 2.042200 5.580472 0.103159 H 9.327821 15.465930 6.019865 0.121831 H 9.401553 13.453972 1.791372 0.118619 H 9.469266 15.750558 1.976380 0.111820 H 3.444327 3.081089 2.168503 0.104483 H 3.421756 2.839156 17.655781 0.126585 H 0.350602 5.473737 17.515246 0.126351 H 0.406277 5.580472 2.042200 0.103159 H 1.804171 6.019865 15.465930 0.121831 H 1.877903 1.791372 13.453972 0.118619 H 1.945616 1.976380 15.750558 0.111820 H 3.444327 5.813511 6.726097 0.104483 H 3.421756 6.055444 9.028019 0.126585 H 0.350602 3.420863 9.168554 0.126351 H 0.406277 3.314128 6.852400 0.103159 H 1.804171 2.874735 11.217870 0.121831 H 1.877903 7.103228 13.229828 0.118619 H 1.945616 6.918220 10.933242 0.111820 H 3.444327 6.726097 3.081089 0.104483 H 3.421756 9.028019 2.839156 0.126585 H 0.350602 9.168554 5.473737 0.126351 H 0.406277 6.852400 5.580472 0.103159 H 1.804171 11.217870 6.019865 0.121831 H 1.877903 13.229828 1.791372 0.118619 H 1.945616 10.933242 1.976380 0.111820 H 3.444327 2.168503 5.813511 0.104484 H 3.421756 17.655781 6.055444 0.126585 H 0.350602 17.515246 3.420863 0.126351 H 0.406277 2.042200 3.314128 0.103159 H 1.804171 15.465930 2.874735 0.121831 H 1.877903 13.453972 7.103228 0.118619 H 1.945616 15.750558 6.918220 0.111820 C 12.248502 14.228336 16.126443 0.107115 C 12.245493 14.366914 17.499058 -0.201271 C 13.162626 13.640759 0.469635 0.117525 C 14.057188 12.827792 17.580533 -0.198424 C 14.013550 12.761794 16.199023 0.112828 C 13.185799 13.751052 1.946138 0.069184 C 13.215592 12.624995 2.735801 -0.202610 C 13.206112 12.710383 4.138657 0.094416 C 13.173911 15.136830 3.933192 -0.135770 C 13.146826 15.028316 2.572318 -0.152158 C 12.248502 12.455464 10.557357 0.107115 C 12.245493 12.316886 9.184742 -0.201271 C 13.162626 13.043041 8.424965 0.117525 C 14.057188 13.856008 9.103267 -0.198424 C 14.013550 13.922006 10.484777 0.112828 C 13.185799 12.932748 6.948462 0.069184 C 13.215592 14.058805 6.158799 -0.202610 C 13.206112 13.973417 4.755943 0.094416 C 13.173911 11.546970 4.961408 -0.135770 C 13.146826 11.655484 6.322282 -0.152158 C 12.248502 10.557357 14.228336 0.107115 C 12.245493 9.184742 14.366914 -0.201271 C 13.162626 8.424965 13.640759 0.117525 C 14.057188 9.103267 12.827792 -0.198425 C 14.013550 10.484777 12.761794 0.112828 C 13.185799 6.948462 13.751052 0.069184 C 13.215592 6.158799 12.624995 -0.202610 C 13.206112 4.755943 12.710383 0.094416 C 13.173911 4.961408 15.136830 -0.135770 C 13.146826 6.322282 15.028316 -0.152158 C 12.248502 16.126443 12.455464 0.107115 C 12.245493 17.499058 12.316886 -0.201271 C 13.162626 0.469635 13.043041 0.117525 C 14.057188 17.580533 13.856008 -0.198424 C 14.013550 16.199023 13.922006 0.112828 C 13.185799 1.946138 12.932748 0.069184 C 13.215592 2.735801 14.058805 -0.202610 C 13.206112 4.138657 13.973417 0.094416 C 13.173911 3.933192 11.546970 -0.135770 C 13.146826 2.572318 11.655484 -0.152158 C 4.724852 14.228336 10.557357 0.107115 C 4.721843 14.366914 9.184742 -0.201271 C 5.638976 13.640759 8.424965 0.117525 C 6.533538 12.827792 9.103267 -0.198424 C 6.489900 12.761794 10.484777 0.112828 C 5.662149 13.751052 6.948462 0.069184 C 5.691942 12.624995 6.158799 -0.202610 C 5.682462 12.710383 4.755943 0.094416 C 5.650261 15.136830 4.961408 -0.135770 C 5.623176 15.028316 6.322282 -0.152158 C 4.724852 12.455464 16.126443 0.107115 C 4.721843 12.316886 17.499058 -0.201271 C 5.638976 13.043041 0.469635 0.117525 C 6.533538 13.856008 17.580533 -0.198424 C 6.489900 13.922006 16.199023 0.112828 C 5.662149 12.932748 1.946138 0.069184 C 5.691942 14.058805 2.735801 -0.202610 C 5.682462 13.973417 4.138657 0.094416 C 5.650261 11.546970 3.933192 -0.135770 C 5.623176 11.655484 2.572318 -0.152158 C 4.724852 10.557357 12.455464 0.107115 C 4.721843 9.184742 12.316886 -0.201271 C 5.638976 8.424965 13.043041 0.117525 C 6.533538 9.103267 13.856008 -0.198425 C 6.489900 10.484777 13.922006 0.112828 C 5.662149 6.948462 12.932748 0.069184 C 5.691942 6.158799 14.058805 -0.202610 C 5.682462 4.755943 13.973417 0.094416 C 5.650261 4.961408 11.546970 -0.135770 C 5.623176 6.322282 11.655484 -0.152158 C 4.724852 16.126443 14.228336 0.107115 C 4.721843 17.499058 14.366914 -0.201271 C 5.638976 0.469635 13.640759 0.117525 C 6.533538 17.580533 12.827792 -0.198424 C 6.489900 16.199023 12.761794 0.112828 C 5.662149 1.946138 13.751052 0.069184 C 5.691942 2.735801 12.624995 -0.202610 C 5.682462 4.138657 12.710383 0.094416 C 5.650261 3.933192 15.136830 -0.135770 C 5.623176 2.572318 15.028316 -0.152158 C 10.322448 3.560864 7.231843 0.107115 C 10.325457 3.422286 8.604458 -0.201271 C 9.408324 4.148441 9.364235 0.117525 C 8.513762 4.961408 8.685933 -0.198424 C 8.557400 5.027406 7.304423 0.112828 C 9.385151 4.038148 10.840738 0.069184 C 9.355358 5.164205 11.630401 -0.202610 C 9.364838 5.078817 13.033257 0.094416 C 9.397039 2.652370 12.827792 -0.135770 C 9.424124 2.760884 11.466918 -0.152158 C 10.322448 5.333736 1.662757 0.107115 C 10.325457 5.472314 0.290142 -0.201271 C 9.408324 4.746159 17.319565 0.117525 C 8.513762 3.933192 0.208667 -0.198424 C 8.557400 3.867194 1.590177 0.112828 C 9.385151 4.856452 15.843062 0.069184 C 9.355358 3.730395 15.053399 -0.202610 C 9.364838 3.815783 13.650543 0.094416 C 9.397039 6.242230 13.856008 -0.135770 C 9.424124 6.133716 15.216882 -0.152158 C 10.322448 7.231843 5.333736 0.107115 C 10.325457 8.604458 5.472314 -0.201271 C 9.408324 9.364235 4.746159 0.117525 C 8.513762 8.685933 3.933192 -0.198424 C 8.557400 7.304423 3.867194 0.112828 C 9.385151 10.840738 4.856452 0.069184 C 9.355358 11.630401 3.730395 -0.202610 C 9.364838 13.033257 3.815783 0.094416 C 9.397039 12.827792 6.242230 -0.135770 C 9.424124 11.466918 6.133716 -0.152158 C 10.322448 1.662757 3.560864 0.107115 C 10.325457 0.290142 3.422286 -0.201271 C 9.408324 17.319565 4.148441 0.117525 C 8.513762 0.208667 4.961408 -0.198424 C 8.557400 1.590177 5.027406 0.112828 C 9.385151 15.843062 4.038148 0.069184 C 9.355358 15.053399 5.164205 -0.202610 C 9.364838 13.650543 5.078817 0.094416 C 9.397039 13.856008 2.652370 -0.135770 C 9.424124 15.216882 2.760884 -0.152158 C 2.798798 3.560864 1.662757 0.107115 C 2.801807 3.422286 0.290142 -0.201271 C 1.884674 4.148441 17.319565 0.117525 C 0.990112 4.961408 0.208667 -0.198424 C 1.033750 5.027406 1.590177 0.112828 C 1.861501 4.038148 15.843062 0.069184 C 1.831708 5.164205 15.053399 -0.202610 C 1.841188 5.078817 13.650543 0.094416 C 1.873389 2.652370 13.856008 -0.135770 C 1.900474 2.760884 15.216882 -0.152158 C 2.798798 5.333736 7.231843 0.107115 C 2.801807 5.472314 8.604458 -0.201271 C 1.884674 4.746159 9.364235 0.117525 C 0.990112 3.933192 8.685933 -0.198424 C 1.033750 3.867194 7.304423 0.112828 C 1.861501 4.856452 10.840738 0.069184 C 1.831708 3.730395 11.630401 -0.202610 C 1.841188 3.815783 13.033257 0.094416 C 1.873389 6.242230 12.827792 -0.135770 C 1.900474 6.133716 11.466918 -0.152158 C 2.798798 7.231843 3.560864 0.107115 C 2.801807 8.604458 3.422286 -0.201271 C 1.884674 9.364235 4.148441 0.117525 C 0.990112 8.685933 4.961408 -0.198425 C 1.033750 7.304423 5.027406 0.112828 C 1.861501 10.840738 4.038148 0.069184 C 1.831708 11.630401 5.164205 -0.202610 C 1.841188 13.033257 5.078817 0.094416 C 1.873389 12.827792 2.652370 -0.135770 C 1.900474 11.466918 2.760884 -0.152158 C 2.798798 1.662757 5.333736 0.107115 C 2.801807 0.290142 5.472314 -0.201271 C 1.884674 17.319565 4.746159 0.117525 C 0.990112 0.208667 3.933192 -0.198424 C 1.033750 1.590177 3.867194 0.112828 C 1.861501 15.843062 4.856452 0.069184 C 1.831708 15.053399 3.730395 -0.202610 C 1.841188 13.650543 3.815783 0.094416 C 1.873389 13.856008 6.242230 -0.135770 C 1.900474 15.216882 6.133716 -0.152158 N 13.120192 13.448991 15.473758 -0.219586 N 13.120192 13.234809 11.210042 -0.219586 N 13.120192 11.210042 13.448991 -0.219585 N 13.120192 15.473758 13.234809 -0.219586 N 5.596542 13.448991 11.210042 -0.219586 N 5.596542 13.234809 15.473758 -0.219586 N 5.596542 11.210042 13.234809 -0.219585 N 5.596542 15.473758 13.448991 -0.219585 N 9.450758 4.340209 6.579158 -0.219586 N 9.450758 4.554391 2.315442 -0.219586 N 9.450758 6.579158 4.554391 -0.219586 N 9.450758 2.315442 4.340209 -0.219586 N 1.927108 4.340209 2.315442 -0.219586 N 1.927108 4.554391 6.579158 -0.219586 N 1.927108 6.579158 4.340209 -0.219586 N 1.927108 2.315442 4.554391 -0.219586 F 9.349941 12.439988 14.746535 -0.583084 F 9.349941 14.243812 11.937265 -0.583084 F 9.349941 11.937265 12.439988 -0.583084 F 9.349941 14.746535 14.243812 -0.583084 F 1.826291 12.439988 11.937265 -0.583084 F 1.826291 14.243812 14.746535 -0.583084 F 1.826291 11.937265 14.243812 -0.583084 F 1.826291 14.746535 12.439988 -0.583084 F 11.049232 13.341900 13.341900 -0.508381 F 7.654562 13.341900 13.341900 -0.509467 F 3.525582 13.341900 13.341900 -0.508381 F 0.130912 13.341900 13.341900 -0.509467 F 13.221009 5.349212 5.851935 -0.583084 F 13.221009 3.545388 3.042665 -0.583084 F 13.221009 5.851935 3.545388 -0.583084 F 13.221009 3.042665 5.349212 -0.583084 F 5.697359 5.349212 3.042665 -0.583084 F 5.697359 3.545388 5.851935 -0.583084 F 5.697359 5.851935 5.349212 -0.583084 F 5.697359 3.042665 3.545388 -0.583084 F 11.521718 4.447300 4.447300 -0.508381 F 14.916388 4.447300 4.447300 -0.509466 F 3.998068 4.447300 4.447300 -0.508381 F 7.392738 4.447300 4.447300 -0.509467 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 13.114625 13.341900 13.341900 0.721271 103.429560 0.17327261E+04 0.54389696E+05 19.315476 14.647050 0.675320 2.038570 0.995332 49.423131 136.457353 0.420260 0.464303 -1.095957 -0.001528 -0.000000 -0.000000 0.001528 -0.000000 -0.000000 -0.000000 0.324780 -0.324780 -0.108260 -0.108260 0.216520 25.400297 22.360673 0.000000 -0.000000 26.920109 0.000000 26.920109 -0.000001 2 Zn 5.590975 13.341900 13.341900 0.721271 103.429564 0.17327262E+04 0.54389699E+05 19.315476 14.647050 0.675320 2.038570 0.995332 49.423132 136.457354 0.420260 0.464303 -1.095957 -0.001528 -0.000000 0.000000 0.001528 -0.000000 0.000000 -0.000000 0.324780 -0.324780 -0.108260 -0.108260 0.216520 25.400297 22.360674 -0.000000 0.000000 26.920108 0.000000 26.920108 -0.000001 3 Zn 9.456325 4.447300 4.447300 0.721271 103.429563 0.17327262E+04 0.54389697E+05 19.315476 14.647050 0.675320 2.038570 0.995332 49.423131 136.457352 0.420260 0.464303 -1.095957 0.001528 -0.000000 0.000000 0.001528 -0.000000 -0.000000 -0.000000 0.324780 -0.324780 -0.108260 -0.108260 0.216520 25.400297 22.360673 -0.000000 -0.000000 26.920109 -0.000000 26.920109 -0.000001 4 Zn 1.932675 4.447300 4.447300 0.721271 103.429565 0.17327262E+04 0.54389699E+05 19.315476 14.647051 0.675320 2.038570 0.995332 49.423131 136.457352 0.420260 0.464303 -1.095957 0.001528 -0.000000 0.000000 0.001528 0.000000 0.000000 0.000000 0.324780 -0.324780 -0.108260 -0.108260 0.216520 25.400297 22.360673 0.000000 -0.000000 26.920109 -0.000000 26.920109 -0.000001 5 Si 9.351446 13.341900 13.341900 1.812526 46.631656 0.69165474E+03 0.18441039E+05 13.089905 10.346080 0.052286 1.892865 0.999620 35.927271 113.549044 0.395837 0.580355 -0.969954 -0.001325 -0.000000 0.000000 0.001325 -0.000000 0.000000 -0.000000 0.036033 -0.036033 -0.012011 -0.012011 0.024022 15.833072 24.745165 -0.000000 0.000000 11.377025 0.000000 11.377025 0.000000 6 Si 1.827796 13.341900 13.341900 1.812526 46.631650 0.69165464E+03 0.18441035E+05 13.089904 10.346080 0.052286 1.892865 0.999620 35.927270 113.549041 0.395837 0.580355 -0.969954 -0.001325 0.000000 0.000000 0.001325 0.000000 -0.000000 -0.000000 0.036033 -0.036033 -0.012011 -0.012011 0.024022 15.833070 24.745162 0.000000 0.000000 11.377025 0.000000 11.377025 0.000000 7 Si 13.219504 4.447300 4.447300 1.812526 46.631654 0.69165472E+03 0.18441038E+05 13.089905 10.346080 0.052286 1.892865 0.999620 35.927271 113.549046 0.395837 0.580355 -0.969954 0.001325 0.000000 0.000000 0.001325 0.000000 -0.000000 -0.000000 0.036033 -0.036033 -0.012011 -0.012011 0.024022 15.833071 24.745163 -0.000000 0.000000 11.377025 -0.000000 11.377025 0.000000 8 Si 5.695854 4.447300 4.447300 1.812526 46.631652 0.69165469E+03 0.18441037E+05 13.089905 10.346080 0.052286 1.892865 0.999620 35.927270 113.549043 0.395837 0.580355 -0.969954 0.001325 -0.000000 0.000000 0.001325 -0.000000 0.000000 -0.000000 0.036033 -0.036033 -0.012011 -0.012011 0.024022 15.833071 24.745164 0.000000 0.000000 11.377025 0.000000 11.377025 0.000000 9 H 11.602973 14.708111 15.620697 0.104483 1.347654 0.10018611E+02 0.10411066E+03 2.020364 1.852030 -1.296426 2.264142 0.993668 3.770316 10.881594 0.459091 1.283866 -0.707917 -0.039113 0.022663 -0.023225 0.050822 -0.017505 0.000514 0.000240 -0.004444 0.005283 -0.018541 0.001774 0.016767 2.120325 2.222561 -0.374480 0.565178 1.825054 -0.369904 2.313359 0.000001 10 H 11.625544 14.950044 0.133419 0.126585 1.113527 0.81473043E+01 0.79611965E+02 1.717090 1.626113 -0.957665 2.427541 0.998325 3.332006 9.030153 0.515019 1.217079 -0.724532 -0.026290 0.020931 0.013210 0.036108 -0.016104 0.002859 0.000557 0.007586 0.007870 -0.018094 0.002579 0.015515 1.744592 1.789125 -0.339496 -0.296351 1.590853 0.261267 1.853799 0.000001 11 H 14.696698 12.315463 0.273954 0.126351 1.104289 0.80761477E+01 0.78941390E+02 1.720200 1.627996 -1.034329 2.391850 0.997457 3.387069 9.256293 0.509181 1.230647 -0.720718 0.026271 -0.018950 0.014505 0.035492 -0.016712 -0.001133 0.001018 0.007290 0.003719 -0.017725 0.001090 0.016635 1.749807 1.829976 -0.314716 0.359954 1.507671 -0.221814 1.911775 0.000001 12 H 14.641023 12.208728 15.747000 0.103158 1.361170 0.10183942E+02 0.10635508E+03 2.043465 1.875336 -1.267930 2.277610 0.993875 3.780545 10.969321 0.452888 1.295011 -0.705776 0.039336 -0.027172 -0.021492 0.052417 -0.017508 0.002346 0.000831 -0.003177 0.005740 -0.018790 0.002104 0.016687 2.139672 2.205659 -0.437830 -0.503950 1.959449 0.436282 2.253908 0.000001 13 H 13.243129 11.769335 2.323270 0.121830 1.222924 0.97991131E+01 0.10030574E+03 1.838723 1.795642 -1.049389 2.382980 0.997343 3.464725 9.619990 0.484934 1.233912 -0.721830 0.000282 -0.034013 -0.013730 0.036681 0.000630 0.001279 0.002938 -0.030515 0.006746 -0.016475 0.001629 0.014846 1.826339 1.506254 -0.028081 -0.043268 2.071414 0.257026 1.901350 0.000000 14 H 13.169397 15.997828 4.335228 0.118619 1.122272 0.84740096E+01 0.83936958E+02 1.756238 1.683489 -0.792232 2.502009 0.999399 3.395947 9.380547 0.493037 1.254188 -0.716416 -0.000302 0.035423 0.015969 0.038857 -0.000475 0.000601 0.002171 -0.031050 0.026730 -0.020001 0.007586 0.012415 1.773386 1.513825 0.010403 0.015958 2.201080 0.278932 1.605252 0.000000 15 H 13.101684 15.812820 2.038642 0.111820 1.209895 0.92230115E+01 0.92629240E+02 1.793420 1.715288 -0.947264 2.422092 0.998345 3.409891 9.259979 0.509798 1.196280 -0.730269 -0.000840 0.033170 -0.018348 0.037916 -0.000440 -0.000741 -0.002792 -0.035349 0.011123 -0.019560 0.003125 0.016435 1.805967 1.483490 -0.039139 0.057846 2.047984 -0.342168 1.886426 0.000001 16 H 11.602973 11.975689 11.063103 0.104483 1.347654 0.10018611E+02 0.10411066E+03 2.020364 1.852030 -1.296426 2.264142 0.993668 3.770316 10.881595 0.459091 1.283866 -0.707917 -0.039113 -0.022663 0.023225 0.050822 0.017505 -0.000514 0.000240 -0.004444 0.005283 -0.018541 0.001774 0.016767 2.120325 2.222561 0.374480 -0.565178 1.825054 -0.369904 2.313359 0.000001 17 H 11.625544 11.733756 8.761181 0.126585 1.113527 0.81473043E+01 0.79611968E+02 1.717090 1.626113 -0.957665 2.427541 0.998325 3.332006 9.030154 0.515019 1.217079 -0.724532 -0.026290 -0.020931 -0.013210 0.036108 0.016104 -0.002859 0.000557 0.007586 0.007870 -0.018094 0.002579 0.015515 1.744593 1.789125 0.339496 0.296351 1.590853 0.261267 1.853800 0.000001 18 H 14.696698 14.368337 8.620646 0.126351 1.104289 0.80761518E+01 0.78941440E+02 1.720201 1.627996 -1.034329 2.391850 0.997457 3.387070 9.256296 0.509181 1.230647 -0.720718 0.026271 0.018950 -0.014505 0.035492 0.016712 0.001133 0.001018 0.007290 0.003719 -0.017725 0.001090 0.016635 1.749808 1.829977 0.314716 -0.359954 1.507671 -0.221814 1.911775 0.000001 19 H 14.641023 14.475072 10.936800 0.103158 1.361171 0.10183945E+02 0.10635512E+03 2.043465 1.875336 -1.267930 2.277610 0.993875 3.780546 10.969324 0.452888 1.295010 -0.705776 0.039336 0.027172 0.021492 0.052417 0.017508 -0.002346 0.000831 -0.003177 0.005740 -0.018790 0.002104 0.016687 2.139672 2.205659 0.437830 0.503950 1.959449 0.436282 2.253908 0.000001 20 H 13.243129 14.914465 6.571330 0.121831 1.222923 0.97991050E+01 0.10030563E+03 1.838722 1.795641 -1.049388 2.382980 0.997343 3.464724 9.619985 0.484935 1.233911 -0.721830 0.000282 0.034013 0.013730 0.036681 -0.000630 -0.001279 0.002938 -0.030515 0.006746 -0.016475 0.001629 0.014846 1.826338 1.506253 0.028081 0.043268 2.071412 0.257025 1.901348 0.000000 21 H 13.169397 10.685972 4.559372 0.118619 1.122272 0.84740083E+01 0.83936938E+02 1.756237 1.683488 -0.792232 2.502009 0.999399 3.395947 9.380545 0.493037 1.254187 -0.716417 -0.000302 -0.035423 -0.015969 0.038857 0.000475 -0.000601 0.002171 -0.031050 0.026730 -0.020001 0.007586 0.012415 1.773385 1.513824 -0.010403 -0.015958 2.201079 0.278932 1.605251 0.000000 22 H 13.101684 10.870980 6.855958 0.111820 1.209895 0.92230073E+01 0.92629189E+02 1.793419 1.715288 -0.947264 2.422092 0.998345 3.409890 9.259976 0.509798 1.196280 -0.730269 -0.000840 -0.033170 0.018348 0.037916 0.000440 0.000741 -0.002792 -0.035349 0.011123 -0.019560 0.003125 0.016435 1.805966 1.483490 0.039139 -0.057846 2.047984 -0.342168 1.886425 0.000001 23 H 11.602973 11.063103 14.708111 0.104483 1.347654 0.10018610E+02 0.10411064E+03 2.020363 1.852029 -1.296426 2.264142 0.993668 3.770316 10.881593 0.459091 1.283866 -0.707917 -0.039113 0.023225 0.022663 0.050822 -0.000514 -0.017505 -0.000240 -0.004863 0.004025 -0.018541 0.001774 0.016767 2.120324 2.222561 -0.565178 -0.374480 2.313358 0.369904 1.825053 0.000001 24 H 11.625544 8.761181 14.950044 0.126585 1.113527 0.81473043E+01 0.79611965E+02 1.717090 1.626113 -0.957665 2.427541 0.998325 3.332006 9.030153 0.515019 1.217079 -0.724532 -0.026290 -0.013210 0.020931 0.036108 -0.002859 -0.016104 -0.000557 -0.000142 -0.015314 -0.018094 0.002579 0.015515 1.744592 1.789125 0.296351 -0.339496 1.853799 -0.261267 1.590853 0.000001 25 H 14.696698 8.620646 12.315463 0.126351 1.104289 0.80761478E+01 0.78941389E+02 1.720200 1.627996 -1.034329 2.391850 0.997457 3.387069 9.256292 0.509181 1.230647 -0.720718 0.026271 -0.014505 -0.018950 0.035492 0.001133 -0.016712 -0.001018 0.001785 -0.012794 -0.017725 0.001090 0.016635 1.749807 1.829976 -0.359953 -0.314716 1.911774 0.221814 1.507671 0.000001 26 H 14.641023 10.936800 12.208728 0.103158 1.361170 0.10183942E+02 0.10635508E+03 2.043465 1.875336 -1.267930 2.277610 0.993875 3.780545 10.969321 0.452888 1.295011 -0.705776 0.039336 0.021492 -0.027172 0.052417 -0.002346 -0.017508 -0.000831 -0.004459 0.001896 -0.018790 0.002103 0.016687 2.139672 2.205659 0.503950 -0.437830 2.253908 -0.436282 1.959449 0.000001 27 H 13.243129 6.571330 11.769335 0.121831 1.222923 0.97991069E+01 0.10030566E+03 1.838722 1.795642 -1.049389 2.382980 0.997343 3.464724 9.619986 0.484934 1.233912 -0.721830 0.000282 0.013730 -0.034013 0.036681 -0.001279 0.000630 -0.002938 -0.018630 0.042400 -0.016475 0.001629 0.014846 1.826338 1.506253 0.043268 -0.028081 1.901349 -0.257026 2.071413 0.000000 28 H 13.169397 4.559372 15.997828 0.118619 1.122272 0.84740096E+01 0.83936956E+02 1.756237 1.683488 -0.792232 2.502009 0.999399 3.395947 9.380546 0.493037 1.254188 -0.716417 -0.000302 -0.015970 0.035423 0.038857 -0.000601 -0.000475 -0.002171 -0.028890 0.033210 -0.020001 0.007586 0.012415 1.773385 1.513825 -0.015958 0.010403 1.605252 -0.278932 2.201080 0.000000 29 H 13.101684 6.855958 15.812820 0.111820 1.209895 0.92230111E+01 0.92629233E+02 1.793419 1.715288 -0.947264 2.422092 0.998345 3.409891 9.259978 0.509798 1.196279 -0.730269 -0.000840 0.018348 0.033170 0.037916 0.000741 -0.000440 0.002792 -0.023236 0.047462 -0.019560 0.003125 0.016435 1.805966 1.483490 -0.057846 -0.039139 1.886425 0.342168 2.047984 0.000001 30 H 11.602973 15.620697 11.975689 0.104483 1.347654 0.10018610E+02 0.10411064E+03 2.020363 1.852029 -1.296426 2.264142 0.993668 3.770316 10.881592 0.459091 1.283865 -0.707917 -0.039113 -0.023225 -0.022663 0.050822 0.000514 0.017505 -0.000240 -0.004863 0.004025 -0.018541 0.001774 0.016767 2.120324 2.222561 0.565178 0.374480 2.313358 0.369904 1.825053 0.000001 31 H 11.625544 0.133419 11.733756 0.126585 1.113527 0.81473029E+01 0.79611944E+02 1.717090 1.626112 -0.957665 2.427541 0.998325 3.332006 9.030151 0.515019 1.217078 -0.724532 -0.026290 0.013210 -0.020931 0.036108 0.002859 0.016104 -0.000557 -0.000142 -0.015314 -0.018093 0.002579 0.015515 1.744592 1.789124 -0.296351 0.339496 1.853799 -0.261266 1.590852 0.000001 32 H 14.696698 0.273954 14.368337 0.126351 1.104289 0.80761475E+01 0.78941391E+02 1.720200 1.627996 -1.034329 2.391850 0.997457 3.387069 9.256294 0.509181 1.230648 -0.720718 0.026271 0.014505 0.018950 0.035492 -0.001133 0.016712 -0.001018 0.001785 -0.012794 -0.017725 0.001090 0.016635 1.749808 1.829977 0.359954 0.314716 1.911775 0.221814 1.507671 0.000001 33 H 14.641023 15.747000 14.475072 0.103158 1.361171 0.10183945E+02 0.10635512E+03 2.043465 1.875335 -1.267930 2.277610 0.993875 3.780546 10.969322 0.452888 1.295010 -0.705776 0.039336 -0.021492 0.027172 0.052417 0.002346 0.017508 -0.000831 -0.004459 0.001896 -0.018790 0.002103 0.016687 2.139672 2.205659 -0.503949 0.437830 2.253908 -0.436282 1.959449 0.000001 34 H 13.243129 2.323270 14.914465 0.121831 1.222923 0.97991035E+01 0.10030561E+03 1.838722 1.795641 -1.049388 2.382980 0.997343 3.464724 9.619985 0.484935 1.233911 -0.721830 0.000282 -0.013730 0.034013 0.036681 0.001279 -0.000630 -0.002938 -0.018630 0.042400 -0.016475 0.001629 0.014846 1.826338 1.506253 -0.043268 0.028081 1.901348 -0.257025 2.071412 0.000000 35 H 13.169397 4.335228 10.685972 0.118619 1.122272 0.84740083E+01 0.83936938E+02 1.756237 1.683488 -0.792232 2.502009 0.999399 3.395947 9.380545 0.493037 1.254187 -0.716417 -0.000302 0.015969 -0.035423 0.038857 0.000601 0.000475 -0.002171 -0.028890 0.033210 -0.020001 0.007586 0.012415 1.773385 1.513824 0.015958 -0.010403 1.605251 -0.278932 2.201079 0.000000 36 H 13.101684 2.038642 10.870980 0.111820 1.209895 0.92230077E+01 0.92629196E+02 1.793420 1.715288 -0.947264 2.422092 0.998345 3.409890 9.259977 0.509798 1.196280 -0.730269 -0.000840 -0.018348 -0.033170 0.037916 -0.000741 0.000440 0.002792 -0.023236 0.047463 -0.019560 0.003125 0.016435 1.805967 1.483490 0.057846 0.039139 1.886426 0.342168 2.047984 0.000001 37 H 4.079323 14.708111 11.063103 0.104483 1.347654 0.10018611E+02 0.10411066E+03 2.020364 1.852030 -1.296426 2.264142 0.993668 3.770316 10.881594 0.459091 1.283866 -0.707917 -0.039113 0.022663 0.023225 0.050822 -0.017505 -0.000514 -0.000240 -0.004444 0.005283 -0.018541 0.001774 0.016767 2.120325 2.222561 -0.374480 -0.565178 1.825054 0.369904 2.313359 0.000001 38 H 4.101894 14.950044 8.761181 0.126585 1.113527 0.81473042E+01 0.79611962E+02 1.717090 1.626112 -0.957665 2.427541 0.998325 3.332006 9.030152 0.515019 1.217078 -0.724532 -0.026290 0.020931 -0.013210 0.036108 -0.016104 -0.002859 -0.000557 0.007586 0.007870 -0.018094 0.002579 0.015515 1.744592 1.789125 -0.339496 0.296351 1.590853 -0.261267 1.853799 0.000001 39 H 7.173048 12.315463 8.620646 0.126351 1.104289 0.80761479E+01 0.78941388E+02 1.720200 1.627995 -1.034329 2.391850 0.997457 3.387069 9.256291 0.509181 1.230647 -0.720718 0.026271 -0.018950 -0.014505 0.035492 -0.016712 0.001133 -0.001018 0.007290 0.003719 -0.017725 0.001090 0.016635 1.749807 1.829976 -0.314716 -0.359953 1.507671 0.221814 1.911774 0.000001 40 H 7.117373 12.208728 10.936800 0.103158 1.361170 0.10183942E+02 0.10635508E+03 2.043465 1.875336 -1.267930 2.277610 0.993875 3.780545 10.969321 0.452888 1.295011 -0.705776 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-0.221814 1.911775 0.000001 96 H 0.406277 5.580472 2.042200 0.103159 1.361170 0.10183942E+02 0.10635508E+03 2.043465 1.875335 -1.267930 2.277610 0.993875 3.780545 10.969321 0.452888 1.295010 -0.705776 -0.039336 0.027172 0.021492 0.052417 -0.017508 0.002346 0.000831 -0.003177 0.005740 -0.018790 0.002104 0.016687 2.139672 2.205659 -0.437830 -0.503949 1.959449 0.436282 2.253908 0.000001 97 H 1.804171 6.019865 15.465930 0.121831 1.222923 0.97991047E+01 0.10030563E+03 1.838722 1.795641 -1.049388 2.382980 0.997343 3.464724 9.619984 0.484935 1.233911 -0.721830 -0.000282 0.034013 0.013730 0.036681 0.000630 0.001279 0.002938 -0.030515 0.006746 -0.016475 0.001629 0.014846 1.826338 1.506253 -0.028081 -0.043268 2.071412 0.257025 1.901348 0.000000 98 H 1.877903 1.791372 13.453972 0.118619 1.122272 0.84740096E+01 0.83936956E+02 1.756237 1.683488 -0.792232 2.502009 0.999399 3.395947 9.380546 0.493037 1.254188 -0.716417 0.000302 -0.035423 -0.015970 0.038857 -0.000475 0.000601 0.002171 -0.031050 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3.444327 6.726097 3.081089 0.104483 1.347654 0.10018610E+02 0.10411064E+03 2.020363 1.852029 -1.296426 2.264142 0.993668 3.770316 10.881593 0.459091 1.283866 -0.707917 0.039113 -0.023225 -0.022663 0.050822 -0.000514 -0.017505 -0.000240 -0.004863 0.004024 -0.018541 0.001774 0.016767 2.120324 2.222561 -0.565178 -0.374480 2.313358 0.369904 1.825053 0.000001 108 H 3.421756 9.028019 2.839156 0.126585 1.113527 0.81473043E+01 0.79611965E+02 1.717090 1.626113 -0.957665 2.427541 0.998325 3.332006 9.030153 0.515019 1.217079 -0.724532 0.026290 0.013210 -0.020931 0.036108 -0.002859 -0.016104 -0.000557 -0.000142 -0.015314 -0.018094 0.002579 0.015515 1.744592 1.789125 0.296351 -0.339496 1.853799 -0.261267 1.590853 0.000001 109 H 0.350602 9.168554 5.473737 0.126351 1.104288 0.80761447E+01 0.78941356E+02 1.720200 1.627996 -1.034328 2.391850 0.997457 3.387068 9.256291 0.509181 1.230648 -0.720718 -0.026271 0.014505 0.018950 0.035492 0.001133 -0.016712 -0.001018 0.001785 -0.012794 -0.017725 0.001090 0.016635 1.749807 1.829976 -0.359954 -0.314716 1.911775 0.221814 1.507671 0.000001 110 H 0.406277 6.852400 5.580472 0.103159 1.361170 0.10183941E+02 0.10635506E+03 2.043464 1.875335 -1.267930 2.277610 0.993875 3.780545 10.969319 0.452888 1.295010 -0.705776 -0.039336 -0.021492 0.027172 0.052417 -0.002346 -0.017508 -0.000831 -0.004459 0.001896 -0.018790 0.002103 0.016687 2.139671 2.205658 0.503949 -0.437830 2.253907 -0.436282 1.959449 0.000001 111 H 1.804171 11.217870 6.019865 0.121831 1.222923 0.97991050E+01 0.10030563E+03 1.838722 1.795641 -1.049388 2.382980 0.997343 3.464724 9.619985 0.484935 1.233911 -0.721830 -0.000282 -0.013730 0.034013 0.036681 -0.001279 0.000630 -0.002938 -0.018630 0.042400 -0.016475 0.001629 0.014846 1.826338 1.506253 0.043268 -0.028081 1.901348 -0.257026 2.071412 0.000000 112 H 1.877903 13.229828 1.791372 0.118619 1.122272 0.84740096E+01 0.83936958E+02 1.756238 1.683489 -0.792232 2.502009 0.999399 3.395947 9.380547 0.493037 1.254188 -0.716416 0.000302 0.015969 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2.427541 0.998325 3.332006 9.030153 0.515019 1.217079 -0.724532 0.026290 -0.013210 0.020931 0.036108 0.002859 0.016104 -0.000557 -0.000142 -0.015314 -0.018094 0.002579 0.015515 1.744592 1.789125 -0.296351 0.339496 1.853799 -0.261267 1.590853 0.000001 116 H 0.350602 17.515246 3.420863 0.126351 1.104289 0.80761476E+01 0.78941391E+02 1.720200 1.627996 -1.034329 2.391850 0.997457 3.387069 9.256294 0.509181 1.230648 -0.720718 -0.026271 -0.014505 -0.018950 0.035492 -0.001133 0.016712 -0.001018 0.001785 -0.012794 -0.017725 0.001090 0.016635 1.749808 1.829977 0.359954 0.314716 1.911775 0.221814 1.507671 0.000001 117 H 0.406277 2.042200 3.314128 0.103159 1.361170 0.10183940E+02 0.10635506E+03 2.043465 1.875335 -1.267930 2.277610 0.993875 3.780545 10.969321 0.452888 1.295010 -0.705776 -0.039336 0.021492 -0.027172 0.052417 0.002346 0.017508 -0.000831 -0.004459 0.001896 -0.018790 0.002103 0.016687 2.139672 2.205659 -0.503949 0.437830 2.253908 -0.436282 1.959449 0.000001 118 H 1.804171 15.465930 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-0.583084 20.357437 0.33789826E+03 0.71313563E+04 5.636321 5.487545 0.887192 2.404736 0.999559 23.448484 55.155992 0.868397 0.334196 -1.176002 0.000224 -0.033082 0.049457 0.059502 0.001246 -0.000815 0.002280 0.009701 -0.051530 -0.017451 0.003846 0.013605 5.755919 6.137338 0.040590 0.027485 5.094146 -0.919688 6.036273 -0.000001 315 F 5.697359 5.851935 5.349212 -0.583084 20.357438 0.33789828E+03 0.71313568E+04 5.636321 5.487545 0.887192 2.404736 0.999559 23.448484 55.155993 0.868397 0.334196 -1.176002 0.000224 0.049457 0.033082 0.059502 -0.000815 -0.001246 -0.002280 0.030616 0.011213 -0.017451 0.003846 0.013605 5.755919 6.137338 0.027485 -0.040590 6.036273 0.919688 5.094146 -0.000001 316 F 5.697359 3.042665 3.545388 -0.583084 20.357438 0.33789829E+03 0.71313568E+04 5.636321 5.487545 0.887192 2.404736 0.999559 23.448485 55.155995 0.868397 0.334196 -1.176002 0.000224 -0.049457 -0.033082 0.059502 0.000815 0.001246 -0.002280 0.030616 0.011213 -0.017451 0.003846 0.013605 5.755919 6.137338 -0.027485 0.040590 6.036273 0.919688 5.094146 -0.000001 317 F 11.521718 4.447300 4.447300 -0.508381 36.842790 0.52982519E+03 0.12479083E+05 8.819349 7.039914 -0.184463 2.076980 0.992218 23.325052 57.451540 0.741349 0.350779 -1.164992 -0.048254 -0.000000 -0.000000 0.048254 0.000000 0.000000 -0.000000 0.014217 -0.014217 -0.004739 -0.004739 0.009478 10.843624 19.252798 -0.000000 -0.000000 6.639037 -0.000000 6.639037 0.000001 318 F 14.916388 4.447300 4.447300 -0.509466 36.901258 0.53446767E+03 0.12616670E+05 8.825041 7.072369 -0.208258 2.068636 0.991972 23.365561 57.627126 0.739338 0.350945 -1.164784 0.050705 0.000000 -0.000000 0.050705 -0.000000 -0.000000 -0.000000 0.014689 -0.014689 -0.004896 -0.004896 0.009792 10.813432 19.080580 0.000000 0.000000 6.679857 -0.000000 6.679857 0.000001 319 F 3.998068 4.447300 4.447300 -0.508381 36.842788 0.52982515E+03 0.12479082E+05 8.819349 7.039914 -0.184463 2.076980 0.992218 23.325051 57.451538 0.741349 0.350779 -1.164992 -0.048254 0.000000 -0.000000 0.048254 0.000000 -0.000000 -0.000000 0.014217 -0.014217 -0.004739 -0.004739 0.009478 10.843624 19.252798 0.000000 0.000000 6.639037 -0.000000 6.639037 0.000001 320 F 7.392738 4.447300 4.447300 -0.509467 36.901259 0.53446768E+03 0.12616671E+05 8.825041 7.072369 -0.208258 2.068636 0.991972 23.365561 57.627127 0.739338 0.350945 -1.164784 0.050705 -0.000000 0.000000 0.050705 0.000000 -0.000000 0.000000 0.014689 -0.014689 -0.004896 -0.004896 0.009792 10.813432 19.080582 -0.000000 0.000000 6.679858 -0.000000 6.679858 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000184 The total net atomic charge of the unit cell is 0.000004 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= 105752 The rms potential error without charges in kcal/mol is= 4.29405 The rms potential error with partial charges in kcal/mol is= 0.72099 The RRMSE value at monopole order= 0.16791 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.73153 The RRMSE value at monopole order with cloud penetration is= 0.17036 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29447 The RRMSE value at dipole order= 0.06858 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29962 The RRMSE value at dipole order with cloud penetration= 0.06977 ****************************************************** 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.