# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = ClLi # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan 4.125271777e+05 nan nan nan 0.94 nan nan nan nan 3.110670831e+05 3.110670831e+05 nan nan 0.96 nan nan nan nan 2.359523433e+05 2.359523433e+05 nan nan 0.98 nan nan nan nan 1.799927978e+05 1.799927978e+05 nan nan 1.00 nan nan nan nan 1.380529545e+05 1.380529545e+05 nan nan 1.02 nan nan nan nan 1.064388911e+05 1.064388911e+05 nan nan 1.04 nan nan nan nan 8.247622465e+04 8.247622465e+04 nan nan 1.06 9.619065743e+04 9.619065743e+04 nan nan 6.421625419e+04 6.421625419e+04 nan nan 1.08 nan nan nan nan 5.023070225e+04 5.023070225e+04 nan nan 1.10 5.910539038e+04 5.910539038e+04 nan nan 3.946611711e+04 3.946611711e+04 nan nan 1.12 4.663384364e+04 4.663384364e+04 nan nan 3.114143023e+04 3.114143023e+04 nan nan 1.14 3.694625629e+04 3.694625629e+04 nan nan 2.467408591e+04 2.467408591e+04 nan nan 1.16 2.938786961e+04 2.938786961e+04 nan nan 1.962755369e+04 1.962755369e+04 nan nan 1.18 2.346565527e+04 2.346565527e+04 3.117610734e+04 nan 1.567287858e+04 1.567287858e+04 nan nan 1.20 1.880631992e+04 1.880631992e+04 2.498254259e+04 2.498254259e+04 1.256117016e+04 1.256117016e+04 2.496561340e+04 2.496561340e+04 1.22 1.512596473e+04 1.512596473e+04 2.009102821e+04 2.009102821e+04 1.010297486e+04 1.010297486e+04 2.007705503e+04 2.007705503e+04 1.24 1.220789445e+04 1.220789445e+04 1.621336266e+04 1.621336266e+04 8.153637740e+03 8.153637740e+03 1.620200138e+04 1.620200138e+04 1.26 9.885676744e+03 9.885676744e+03 1.312812664e+04 1.312812664e+04 6.602118395e+03 6.602118395e+03 1.311894940e+04 1.311894940e+04 1.28 8.031009299e+03 8.031009299e+03 1.066427388e+04 1.066427388e+04 5.362762820e+03 5.362762820e+03 1.065730317e+04 1.065730317e+04 1.30 6.544461302e+03 6.544461302e+03 8.690145318e+03 8.690145318e+03 4.369381844e+03 4.369381844e+03 8.684989103e+03 8.684989103e+03 1.32 5.348975099e+03 5.348975099e+03 7.103038996e+03 7.103038996e+03 3.570474046e+03 3.570474046e+03 7.099388210e+03 7.099388210e+03 1.34 4.384525403e+03 4.384525403e+03 5.822656610e+03 5.822656610e+03 2.925840212e+03 2.925840212e+03 5.820492860e+03 5.820492860e+03 1.36 3.603981276e+03 3.603981276e+03 4.786640073e+03 4.786640073e+03 2.404077112e+03 2.404077112e+03 4.785713802e+03 4.785713802e+03 1.38 2.970382540e+03 2.970382540e+03 3.945832629e+03 3.945832629e+03 1.980486509e+03 1.980486509e+03 3.945955788e+03 3.945955788e+03 1.40 2.454513026e+03 2.454513026e+03 3.261342599e+03 3.261342599e+03 1.635569743e+03 1.635569743e+03 3.262339656e+03 3.262339656e+03 1.42 2.033309881e+03 2.033309881e+03 2.702563326e+03 2.702563326e+03 1.353918584e+03 1.353918584e+03 2.704263949e+03 2.704263949e+03 1.44 1.688460208e+03 1.688460208e+03 2.245183566e+03 2.245183566e+03 1.123301086e+03 1.123301086e+03 2.247411071e+03 2.247411071e+03 1.46 1.405340492e+03 1.405340492e+03 1.869743168e+03 1.869743168e+03 9.339630097e+02 9.339630097e+02 1.872434528e+03 1.872434528e+03 1.48 1.172295938e+03 1.172295938e+03 1.560726950e+03 1.560726950e+03 7.781121392e+02 7.781121392e+02 1.563823310e+03 1.563823310e+03 1.50 9.800001650e+02 9.800001650e+02 1.305765964e+03 1.305765964e+03 6.495098712e+02 6.495098712e+02 1.309194147e+03 1.309194147e+03 1.52 8.209029374e+02 8.209029374e+02 1.094892595e+03 1.094892595e+03 5.431367324e+02 5.431367324e+02 1.098583595e+03 1.098583595e+03 1.54 6.889415783e+02 6.889415783e+02 9.200537457e+02 9.200537457e+02 4.549425680e+02 4.549425680e+02 9.239330079e+02 9.239330079e+02 1.56 5.792608548e+02 5.792608548e+02 7.747576230e+02 7.747576230e+02 3.816619345e+02 3.816619345e+02 7.787540422e+02 7.787540422e+02 1.58 4.878875720e+02 4.878875720e+02 6.536409730e+02 6.536409730e+02 3.206254931e+02 3.206254931e+02 6.577968411e+02 6.577968411e+02 1.60 4.115872782e+02 4.115872782e+02 5.525077279e+02 5.525077279e+02 2.696876673e+02 2.696876673e+02 5.568021265e+02 5.568021265e+02 1.62 3.477338678e+02 3.477338678e+02 4.679044346e+02 4.679044346e+02 2.270948659e+02 2.270948659e+02 4.722708444e+02 4.722708444e+02 1.64 2.941924520e+02 2.941924520e+02 3.969743723e+02 3.969743723e+02 1.914096887e+02 1.914096887e+02 4.013795664e+02 4.013795664e+02 1.66 2.492055196e+02 2.492055196e+02 3.373801033e+02 3.373801033e+02 1.614543900e+02 1.614543900e+02 3.417891838e+02 3.417891838e+02 1.68 2.113288250e+02 2.113288250e+02 2.872037519e+02 2.872037519e+02 1.362631257e+02 1.362631257e+02 2.915941325e+02 2.915941325e+02 1.70 1.793601789e+02 1.793601789e+02 2.448321136e+02 2.448321136e+02 1.150363266e+02 1.150363266e+02 2.492410558e+02 2.492410558e+02 1.72 1.523497243e+02 1.523497243e+02 2.090129109e+02 2.090129109e+02 9.712560979e+01 9.712560979e+01 2.134259774e+02 2.134259774e+02 1.74 1.294904365e+02 1.294904365e+02 1.786757748e+02 1.786757748e+02 8.198986489e+01 8.198986489e+01 1.830656809e+02 1.830656809e+02 1.76 1.101099217e+02 1.101099217e+02 1.529262645e+02 1.529262645e+02 6.917972753e+01 6.917972753e+01 1.572878835e+02 1.572878835e+02 1.78 9.365003145e+01 9.365003145e+01 1.310314102e+02 1.310314102e+02 5.832293535e+01 5.832293535e+01 1.353634910e+02 1.353634910e+02 1.80 7.965227109e+01 7.965227109e+01 1.123844486e+02 1.123844486e+02 4.910964372e+01 4.910964372e+01 1.166774171e+02 1.166774171e+02 1.82 6.772481826e+01 6.772481826e+01 9.647471189e+01 9.647471189e+01 4.128057663e+01 4.128057663e+01 1.007216580e+02 1.007216580e+02 1.84 5.754914987e+01 5.754914987e+01 8.287471108e+01 8.287471108e+01 3.462262055e+01 3.462262055e+01 8.707291913e+01 8.707291913e+01 1.86 4.885520895e+01 4.885520895e+01 7.122748759e+01 7.122748759e+01 2.895482123e+01 2.895482123e+01 7.536567207e+01 7.536567207e+01 1.88 4.141656203e+01 4.141656203e+01 6.124339754e+01 6.124339754e+01 2.412701794e+01 2.412701794e+01 6.530415305e+01 6.530415305e+01 1.90 3.504341725e+01 3.504341725e+01 5.267149311e+01 5.267149311e+01 2.001211374e+01 2.001211374e+01 5.665371617e+01 5.665371617e+01 1.92 2.957539489e+01 2.957539489e+01 4.529953972e+01 4.529953972e+01 1.650270722e+01 1.650270722e+01 4.919648789e+01 4.919648789e+01 1.94 2.487390554e+01 2.487390554e+01 3.895243172e+01 3.895243172e+01 1.350816468e+01 1.350816468e+01 4.275900430e+01 4.275900430e+01 1.96 2.083141726e+01 2.083141726e+01 3.347979471e+01 3.347979471e+01 1.095180632e+01 1.095180632e+01 3.719365746e+01 3.719365746e+01 1.98 1.735314460e+01 1.735314460e+01 2.875459673e+01 2.875459673e+01 8.768558887e+00 8.768558887e+00 3.237487273e+01 3.237487273e+01 2.00 1.435676810e+01 1.435676810e+01 2.466688480e+01 2.466688480e+01 6.902965882e+00 6.902965882e+00 2.819471881e+01 2.819471881e+01 2.02 1.177285928e+01 1.177285928e+01 2.112467260e+01 2.112467260e+01 5.307681590e+00 5.307681590e+00 2.455997466e+01 2.455997466e+01 2.04 9.544767904e+00 9.544767904e+00 1.804681974e+01 1.804681974e+01 3.942337439e+00 3.942337439e+00 2.139673836e+01 2.139673836e+01 2.06 7.623695334e+00 7.623695334e+00 1.536929015e+01 1.536929015e+01 2.773899306e+00 2.773899306e+00 1.863875051e+01 1.863875051e+01 2.08 5.966810952e+00 5.966810952e+00 1.304313105e+01 1.304313105e+01 1.774813728e+00 1.774813728e+00 1.622910234e+01 1.622910234e+01 2.10 4.535175409e+00 4.535175409e+00 1.101899541e+01 1.101899541e+01 9.204698239e-01 9.204698239e-01 1.411671923e+01 1.411671923e+01 2.12 3.300128957e+00 3.300128957e+00 9.254969874e+00 9.254969874e+00 1.901199462e-01 1.901199462e-01 1.226556067e+01 1.226556067e+01 2.14 2.237129663e+00 2.237129663e+00 7.715333966e+00 7.715333966e+00 -4.337664463e-01 -4.337664463e-01 1.064010660e+01 1.064010660e+01 2.16 1.322866689e+00 1.322866689e+00 6.369065328e+00 6.369065328e+00 -9.664610053e-01 -9.664610053e-01 9.210284254e+00 9.210284254e+00 2.18 5.379268877e-01 5.379268877e-01 5.190948305e+00 5.190948305e+00 -1.419626005e+00 -1.419626005e+00 7.950363881e+00 7.950363881e+00 2.20 -1.347754200e-01 -1.347754200e-01 4.158764141e+00 4.158764141e+00 -1.803861043e+00 -1.803861043e+00 6.837337260e+00 6.837337260e+00 2.22 -7.101454120e-01 -7.101454120e-01 3.252856989e+00 3.252856989e+00 -2.128152108e+00 -2.128152108e+00 5.852859671e+00 5.852859671e+00 2.24 -1.201069032e+00 -1.201069032e+00 2.456771136e+00 2.456771136e+00 -2.400159754e+00 -2.400159754e+00 4.980625421e+00 4.980625421e+00 2.26 -1.618798887e+00 -1.618798887e+00 1.756383986e+00 1.756383986e+00 -2.626454969e+00 -2.626454969e+00 4.204344829e+00 4.204344829e+00 2.28 -1.973225112e+00 -1.973225112e+00 1.139573016e+00 1.139573016e+00 -2.812712095e+00 -2.812712095e+00 3.514547893e+00 3.514547893e+00 2.30 -2.272975604e+00 -2.272975604e+00 5.959314517e-01 5.959314517e-01 -2.963865537e+00 -2.963865537e+00 2.900823404e+00 2.900823404e+00 2.32 -2.526607863e+00 -2.526607863e+00 1.149800305e-01 1.149800305e-01 -3.084489626e+00 -3.084489626e+00 2.354401396e+00 2.354401396e+00 2.34 -2.741576996e+00 -2.741576996e+00 -3.126615224e-01 -3.126615224e-01 -3.179925607e+00 -3.179925607e+00 1.867334717e+00 1.867334717e+00 2.36 -2.921079917e+00 -2.921079917e+00 -6.907914693e-01 -6.907914693e-01 -3.251774970e+00 -3.251774970e+00 1.433385541e+00 1.433385541e+00 2.38 -3.070114254e+00 -3.070114254e+00 -1.024462736e+00 -1.024462736e+00 -3.302821172e+00 -3.302821172e+00 1.046451156e+00 1.046451156e+00 2.40 -3.192983032e+00 -3.192983032e+00 -1.317955828e+00 -1.317955828e+00 -3.335375139e+00 -3.335375139e+00 7.012737811e-01 7.012737811e-01 2.42 -3.293480535e+00 -3.293480535e+00 -1.575035766e+00 -1.575035766e+00 -3.351871432e+00 -3.351871432e+00 3.932564828e-01 3.932564828e-01 2.44 -3.374749091e+00 -3.374749091e+00 -1.799709061e+00 -1.799709061e+00 -3.354549951e+00 -3.354549951e+00 1.183394353e-01 1.183394353e-01 2.46 -3.439380653e+00 -3.439380653e+00 -1.995446992e+00 -1.995446992e+00 -3.345380643e+00 -3.345380643e+00 -1.278920939e-01 -1.278920939e-01 2.48 -3.489839535e+00 -3.489839535e+00 -2.165271502e+00 -2.165271502e+00 -3.326092642e+00 -3.326092642e+00 -3.472189475e-01 -3.472189475e-01 2.50 -3.527720338e+00 -3.527720338e+00 -2.311821193e+00 -2.311821193e+00 -3.298197948e+00 -3.298197948e+00 -5.422419052e-01 -5.422419052e-01 2.52 -3.554160486e+00 -3.554160486e+00 -2.437397135e+00 -2.437397135e+00 -3.263010161e+00 -3.263010161e+00 -7.153965341e-01 -7.153965341e-01 2.54 -3.570389903e+00 -3.570389903e+00 -2.544087540e+00 -2.544087540e+00 -3.221683348e+00 -3.221683348e+00 -8.692385491e-01 -8.692385491e-01 2.56 -3.577417671e+00 -3.577417671e+00 -2.634983743e+00 -2.634983743e+00 -3.175205783e+00 -3.175205783e+00 -1.007050506e+00 -1.007050506e+00 2.58 -3.576091452e+00 -3.576091452e+00 -2.710276711e+00 -2.710276711e+00 -3.124426722e+00 -3.124426722e+00 -1.128102745e+00 -1.128102745e+00 2.60 -3.567202147e+00 -3.567202147e+00 -2.771164286e+00 -2.771164286e+00 -3.070072612e+00 -3.070072612e+00 -1.233994017e+00 -1.233994017e+00 2.62 -3.551839551e+00 -3.551839551e+00 -2.819071021e+00 -2.819071021e+00 -3.012767930e+00 -3.012767930e+00 -1.326270331e+00 -1.326270331e+00 2.64 -3.529929456e+00 -3.529929456e+00 -2.855384459e+00 -2.855384459e+00 -2.953162524e+00 -2.953162524e+00 -1.405934610e+00 -1.405934610e+00 2.66 -3.502033650e+00 -3.502033650e+00 -2.881073096e+00 -2.881073096e+00 -2.891538475e+00 -2.891538475e+00 -1.474821059e+00 -1.474821059e+00 2.68 -3.468763662e+00 -3.468763662e+00 -2.897116117e+00 -2.897116117e+00 -2.828270964e+00 -2.828270964e+00 -1.533675551e+00 -1.533675551e+00 2.70 -3.432016847e+00 -3.432016847e+00 -2.904500181e+00 -2.904500181e+00 -2.763703211e+00 -2.763703211e+00 -1.582692568e+00 -1.582692568e+00 2.72 -3.390426031e+00 -3.390426031e+00 -2.904113139e+00 -2.904113139e+00 -2.698126267e+00 -2.698126267e+00 -1.622820173e+00 -1.622820173e+00 2.74 -3.344442194e+00 -3.344442194e+00 -2.896746049e+00 -2.896746049e+00 -2.631786091e+00 -2.631786091e+00 -1.654932462e+00 -1.654932462e+00 2.76 -3.294629970e+00 -3.294629970e+00 -2.883348856e+00 -2.883348856e+00 -2.564936503e+00 -2.564936503e+00 -1.679850379e+00 -1.679850379e+00 2.78 -3.241511346e+00 -3.241511346e+00 -2.865186503e+00 -2.865186503e+00 -2.497866880e+00 -2.497866880e+00 -1.698410119e+00 -1.698410119e+00 2.80 -3.185568606e+00 -3.185568606e+00 -2.841944058e+00 -2.841944058e+00 -2.430575817e+00 -2.430575817e+00 -1.711164925e+00 -1.711164925e+00 2.82 -3.127246321e+00 -3.127246321e+00 -2.814245807e+00 -2.814245807e+00 -2.363218428e+00 -2.363218428e+00 -1.718724674e+00 -1.718724674e+00 2.84 -3.066952639e+00 -3.066952639e+00 -2.782668715e+00 -2.782668715e+00 -2.295933496e+00 -2.295933496e+00 -1.721928334e+00 -1.721928334e+00 2.86 -3.005060167e+00 -3.005060167e+00 -2.748026889e+00 -2.748026889e+00 -2.229129594e+00 -2.229129594e+00 -1.721249970e+00 -1.721249970e+00 2.88 -2.941906680e+00 -2.941906680e+00 -2.710498932e+00 -2.710498932e+00 -2.162613948e+00 -2.162613948e+00 -1.716855500e+00 -1.716855500e+00 2.90 -2.877790366e+00 -2.877790366e+00 -2.670449532e+00 -2.670449532e+00 -2.096415161e+00 -2.096415161e+00 -1.709191562e+00 -1.709191562e+00 2.92 -2.812987427e+00 -2.812987427e+00 -2.628285173e+00 -2.628285173e+00 -2.030639475e+00 -2.030639475e+00 -1.698666930e+00 -1.698666930e+00 2.94 -2.747737658e+00 -2.747737658e+00 -2.584322877e+00 -2.584322877e+00 -1.965375332e+00 -1.965375332e+00 -1.685641083e+00 -1.685641083e+00 2.96 -2.682249231e+00 -2.682249231e+00 -2.538907452e+00 -2.538907452e+00 -1.900694673e+00 -1.900694673e+00 -1.670322141e+00 -1.670322141e+00 2.98 -2.616702152e+00 -2.616702152e+00 -2.492292341e+00 -2.492292341e+00 -1.836654298e+00 -1.836654298e+00 -1.652950095e+00 -1.652950095e+00 3.00 -2.551250637e+00 -2.551250637e+00 -2.444685021e+00 -2.444685021e+00 -1.773297322e+00 -1.773297322e+00 -1.633726760e+00 -1.633726760e+00 3.02 -2.486025780e+00 -2.486025780e+00 -2.396253152e+00 -2.396253152e+00 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