# 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 = CsNa # 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 nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan 2.786723579e+03 2.786723579e+03 nan nan 0.98 nan nan nan nan 2.552481714e+03 2.552481714e+03 nan nan 1.00 nan nan nan nan 2.340154729e+03 2.340154729e+03 nan nan 1.02 nan nan nan nan 2.147461741e+03 2.147461741e+03 nan nan 1.04 nan nan nan nan 1.972385579e+03 1.972385579e+03 nan nan 1.06 nan nan nan nan 1.813144012e+03 1.813144012e+03 nan nan 1.08 nan nan nan nan 1.668150797e+03 1.668150797e+03 nan nan 1.10 2.804159075e+03 2.804159075e+03 nan nan 1.536000013e+03 1.536000013e+03 nan nan 1.12 2.592898729e+03 2.592898729e+03 nan nan 1.415433583e+03 1.415433583e+03 nan nan 1.14 2.399065897e+03 2.399065897e+03 nan nan 1.305334878e+03 1.305334878e+03 nan nan 1.16 2.221065442e+03 2.221065442e+03 nan nan 1.204700007e+03 1.204700007e+03 nan nan 1.18 2.057465904e+03 2.057465904e+03 nan nan 1.112631981e+03 1.112631981e+03 nan nan 1.20 1.906975359e+03 1.906975359e+03 nan nan 1.028326390e+03 1.028326390e+03 nan nan 1.22 1.768439160e+03 1.768439160e+03 nan nan 9.510599211e+02 9.510599211e+02 nan nan 1.24 1.640808767e+03 1.640808767e+03 nan 2.460452921e+03 8.801860783e+02 8.801860783e+02 2.725085856e+03 2.725085856e+03 1.26 1.523142444e+03 1.523142444e+03 2.292762568e+03 2.292762568e+03 8.151226443e+02 8.151226443e+02 2.543742798e+03 2.543742798e+03 1.28 1.414585094e+03 1.414585094e+03 2.137486934e+03 2.137486934e+03 7.553455255e+02 7.553455255e+02 2.375588734e+03 2.375588734e+03 1.30 1.314366872e+03 1.314366872e+03 1.993607258e+03 1.993607258e+03 7.003844915e+02 7.003844915e+02 2.219551675e+03 2.219551675e+03 1.32 1.221789937e+03 1.221789937e+03 1.860200199e+03 1.860200199e+03 6.498156961e+02 6.498156961e+02 2.074659167e+03 2.074659167e+03 1.34 1.136218977e+03 1.136218977e+03 1.736424404e+03 1.736424404e+03 6.032548371e+02 6.032548371e+02 1.940025753e+03 1.940025753e+03 1.36 1.057078542e+03 1.057078542e+03 1.621515275e+03 1.621515275e+03 5.603559910e+02 5.603559910e+02 1.814844609e+03 1.814844609e+03 1.38 9.838442723e+02 9.838442723e+02 1.514775213e+03 1.514775213e+03 5.208052510e+02 5.208052510e+02 1.698381512e+03 1.698381512e+03 1.40 9.160370330e+02 9.160370330e+02 1.415568626e+03 1.415568626e+03 4.843174578e+02 4.843174578e+02 1.589964474e+03 1.589964474e+03 1.42 8.532233376e+02 8.532233376e+02 1.323312774e+03 1.323312774e+03 4.506333430e+02 4.506333430e+02 1.488979110e+03 1.488979110e+03 1.44 7.950061837e+02 7.950061837e+02 1.237473854e+03 1.237473854e+03 4.195170042e+02 4.195170042e+02 1.394865029e+03 1.394865029e+03 1.46 7.410216071e+02 7.410216071e+02 1.157563663e+03 1.157563663e+03 3.907538190e+02 3.907538190e+02 1.307107672e+03 1.307107672e+03 1.48 6.909375503e+02 6.909375503e+02 1.083136903e+03 1.083136903e+03 3.641499905e+02 3.641499905e+02 1.225235564e+03 1.225235564e+03 1.50 6.444513407e+02 6.444513407e+02 1.013782636e+03 1.013782636e+03 3.395273483e+02 3.395273483e+02 1.148815674e+03 1.148815674e+03 1.52 6.012849138e+02 6.012849138e+02 9.491236492e+02 9.491236492e+02 3.167235239e+02 3.167235239e+02 1.077450997e+03 1.077450997e+03 1.54 5.611825114e+02 5.611825114e+02 8.888158331e+02 8.888158331e+02 2.955920494e+02 2.955920494e+02 1.010776449e+03 1.010776449e+03 1.56 5.239099421e+02 5.239099421e+02 8.325401794e+02 8.325401794e+02 2.759976644e+02 2.759976644e+02 9.484573688e+02 9.484573688e+02 1.58 4.892543792e+02 4.892543792e+02 7.800069796e+02 7.800069796e+02 2.578185151e+02 2.578185151e+02 8.901843847e+02 8.901843847e+02 1.60 4.570183639e+02 4.570183639e+02 7.309484145e+02 7.309484145e+02 2.409426345e+02 2.409426345e+02 8.356731870e+02 8.356731870e+02 1.62 4.270202962e+02 4.270202962e+02 6.851174926e+02 6.851174926e+02 2.252675986e+02 2.252675986e+02 7.846620631e+02 7.846620631e+02 1.64 3.990932143e+02 3.990932143e+02 6.422866282e+02 6.422866282e+02 2.106997909e+02 2.106997909e+02 7.369085871e+02 7.369085871e+02 1.66 3.730836973e+02 3.730836973e+02 6.022464540e+02 6.022464540e+02 1.971537618e+02 1.971537618e+02 6.921896452e+02 6.921896452e+02 1.68 3.488501191e+02 3.488501191e+02 5.648034198e+02 5.648034198e+02 1.845510081e+02 1.845510081e+02 6.502984419e+02 6.502984419e+02 1.70 3.262627458e+02 3.262627458e+02 5.297778082e+02 5.297778082e+02 1.728193799e+02 1.728193799e+02 6.110433516e+02 6.110433516e+02 1.72 3.052020023e+02 3.052020023e+02 4.970049679e+02 4.970049679e+02 1.618930623e+02 1.618930623e+02 5.742471416e+02 5.742471416e+02 1.74 2.855568507e+02 2.855568507e+02 4.663316575e+02 4.663316575e+02 1.517114360e+02 1.517114360e+02 5.397462454e+02 5.397462454e+02 1.76 2.672263820e+02 2.672263820e+02 4.376156093e+02 4.376156093e+02 1.422187733e+02 1.422187733e+02 5.073878716e+02 5.073878716e+02 1.78 2.501167405e+02 2.501167405e+02 4.107244312e+02 4.107244312e+02 1.333634082e+02 1.333634082e+02 4.770311383e+02 4.770311383e+02 1.80 2.341423101e+02 2.341423101e+02 3.855356993e+02 3.855356993e+02 1.250982827e+02 1.250982827e+02 4.485448008e+02 4.485448008e+02 1.82 2.192233394e+02 2.192233394e+02 3.619355183e+02 3.619355183e+02 1.173801727e+02 1.173801727e+02 4.218063941e+02 4.218063941e+02 1.84 2.052863688e+02 2.052863688e+02 3.398184047e+02 3.398184047e+02 1.101690499e+02 1.101690499e+02 3.967019786e+02 3.967019786e+02 1.86 1.922634755e+02 1.922634755e+02 3.190859324e+02 3.190859324e+02 1.034281002e+02 1.034281002e+02 3.731265235e+02 3.731265235e+02 1.88 1.800917565e+02 1.800917565e+02 2.996450846e+02 2.996450846e+02 9.712295066e+01 9.712295066e+01 3.509817300e+02 3.509817300e+02 1.90 1.687132494e+02 1.687132494e+02 2.814128722e+02 2.814128722e+02 9.122328405e+01 9.122328405e+01 3.301757865e+02 3.301757865e+02 1.92 1.580740031e+02 1.580740031e+02 2.643100239e+02 2.643100239e+02 8.570033138e+01 8.570033138e+01 3.106228002e+02 3.106228002e+02 1.94 1.481239151e+02 1.481239151e+02 2.482627382e+02 2.482627382e+02 8.052771897e+01 8.052771897e+01 2.922439762e+02 2.922439762e+02 1.96 1.388171482e+02 1.388171482e+02 2.332024019e+02 2.332024019e+02 7.568121210e+01 7.568121210e+01 2.749651886e+02 2.749651886e+02 1.98 1.301104274e+02 1.301104274e+02 2.190650586e+02 2.190650586e+02 7.113837793e+01 7.113837793e+01 2.587172269e+02 2.587172269e+02 2.00 1.219635487e+02 1.219635487e+02 2.057910325e+02 2.057910325e+02 6.687838371e+01 6.687838371e+01 2.434356704e+02 2.434356704e+02 2.02 1.143392720e+02 1.143392720e+02 1.933251741e+02 1.933251741e+02 6.288240211e+01 6.288240211e+01 2.290603751e+02 2.290603751e+02 2.04 1.072026876e+02 1.072026876e+02 1.816158553e+02 1.816158553e+02 5.913275358e+01 5.913275358e+01 2.155354254e+02 2.155354254e+02 2.06 1.005208860e+02 1.005208860e+02 1.706149960e+02 1.706149960e+02 5.561307160e+01 5.561307160e+01 2.028083995e+02 2.028083995e+02 2.08 9.426396132e+01 9.426396132e+01 1.602778173e+02 1.602778173e+02 5.230818830e+01 5.230818830e+01 1.908306304e+02 1.908306304e+02 2.10 8.840364287e+01 8.840364287e+01 1.505626124e+02 1.505626124e+02 4.920403344e+01 4.920403344e+01 1.795565879e+02 1.795565879e+02 2.12 8.291338952e+01 8.291338952e+01 1.414304222e+02 1.414304222e+02 4.628749032e+01 4.628749032e+01 1.689436807e+02 1.689436807e+02 2.14 7.776816624e+01 7.776816624e+01 1.328446393e+02 1.328446393e+02 4.354621949e+01 4.354621949e+01 1.589520098e+02 1.589520098e+02 2.16 7.294574291e+01 7.294574291e+01 1.247723250e+02 1.247723250e+02 4.096934164e+01 4.096934164e+01 1.495444413e+02 1.495444413e+02 2.18 6.842464523e+01 6.842464523e+01 1.171819566e+02 1.171819566e+02 3.854633730e+01 3.854633730e+01 1.406861024e+02 1.406861024e+02 2.20 6.418489560e+01 6.418489560e+01 1.100441523e+02 1.100441523e+02 3.626743631e+01 3.626743631e+01 1.323442791e+02 1.323442791e+02 2.22 6.020784576e+01 6.020784576e+01 1.033313687e+02 1.033313687e+02 3.412342413e+01 3.412342413e+01 1.244882304e+02 1.244882304e+02 2.24 5.647629124e+01 5.647629124e+01 9.701816026e+01 9.701816026e+01 3.210600486e+01 3.210600486e+01 1.170891442e+02 1.170891442e+02 2.26 5.297420252e+01 5.297420252e+01 9.108067449e+01 9.108067449e+01 3.020739127e+01 3.020739127e+01 1.101201984e+02 1.101201984e+02 2.28 4.968664155e+01 4.968664155e+01 8.549651857e+01 8.549651857e+01 2.842025962e+01 2.842025962e+01 1.035560571e+02 1.035560571e+02 2.30 4.659957044e+01 4.659957044e+01 8.024441300e+01 8.024441300e+01 2.673748292e+01 2.673748292e+01 9.737292623e+01 9.737292623e+01 2.32 4.370026215e+01 4.370026215e+01 7.530505094e+01 7.530505094e+01 2.515306244e+01 2.515306244e+01 9.154845744e+01 9.154845744e+01 2.34 4.097676092e+01 4.097676092e+01 7.066005865e+01 7.066005865e+01 2.366115273e+01 2.366115273e+01 8.606132805e+01 8.606132805e+01 2.36 3.841790613e+01 3.841790613e+01 6.629208391e+01 6.629208391e+01 2.225620769e+01 2.225620769e+01 8.089223622e+01 8.089223622e+01 2.38 3.601332061e+01 3.601332061e+01 6.218481417e+01 6.218481417e+01 2.093304989e+01 2.093304989e+01 7.602272497e+01 7.602272497e+01 2.40 3.375335157e+01 3.375335157e+01 5.832289997e+01 5.832289997e+01 1.968683947e+01 1.968683947e+01 7.143532750e+01 7.143532750e+01 2.42 3.162901567e+01 3.162901567e+01 5.469185938e+01 5.469185938e+01 1.851304601e+01 1.851304601e+01 6.711347301e+01 6.711347301e+01 2.44 2.963194794e+01 2.963194794e+01 5.127795737e+01 5.127795737e+01 1.740742305e+01 1.740742305e+01 6.304181022e+01 6.304181022e+01 2.46 2.775435446e+01 2.775435446e+01 4.806856166e+01 4.806856166e+01 1.636598534e+01 1.636598534e+01 5.920606338e+01 5.920606338e+01 2.48 2.598896843e+01 2.598896843e+01 4.505153694e+01 4.505153694e+01 1.538498846e+01 1.538498846e+01 5.559272796e+01 5.559272796e+01 2.50 2.432900959e+01 2.432900959e+01 4.221544052e+01 4.221544052e+01 1.446091074e+01 1.446091074e+01 5.218897144e+01 5.218897144e+01 2.52 2.276814662e+01 2.276814662e+01 3.954915993e+01 3.954915993e+01 1.359043726e+01 1.359043726e+01 4.898271840e+01 4.898271840e+01 2.54 2.130046253e+01 2.130046253e+01 3.704253412e+01 3.704253412e+01 1.277026187e+01 1.277026187e+01 4.596259788e+01 4.596259788e+01 2.56 1.992031279e+01 1.992031279e+01 3.468641080e+01 3.468641080e+01 1.199765174e+01 1.199765174e+01 4.311799991e+01 4.311799991e+01 2.58 1.862260617e+01 1.862260617e+01 3.247179420e+01 3.247179420e+01 1.126986789e+01 1.126986789e+01 4.043887465e+01 4.043887465e+01 2.60 1.740256074e+01 1.740256074e+01 3.039011561e+01 3.039011561e+01 1.058427982e+01 1.058427982e+01 3.791576158e+01 3.791576158e+01 2.62 1.625560553e+01 1.625560553e+01 2.843331724e+01 2.843331724e+01 9.938411955e+00 9.938411955e+00 3.553965911e+01 3.553965911e+01 2.64 1.517740823e+01 1.517740823e+01 2.659382569e+01 2.659382569e+01 9.329934825e+00 9.329934825e+00 3.330226784e+01 3.330226784e+01 2.66 1.416370590e+01 1.416370590e+01 2.486452709e+01 2.486452709e+01 8.756657088e+00 8.756657088e+00 3.119569900e+01 3.119569900e+01 2.68 1.321109594e+01 1.321109594e+01 2.323874349e+01 2.323874349e+01 8.216518163e+00 8.216518163e+00 2.921248431e+01 2.921248431e+01 2.70 1.231599981e+01 1.231599981e+01 2.171021031e+01 2.171021031e+01 7.707581363e+00 7.707581363e+00 2.734554964e+01 2.734554964e+01 2.72 1.147505296e+01 1.147505296e+01 2.027301837e+01 2.027301837e+01 7.227991259e+00 7.227991259e+00 2.558826317e+01 2.558826317e+01 2.74 1.068508985e+01 1.068508985e+01 1.892170944e+01 1.892170944e+01 6.776084133e+00 6.776084133e+00 2.393438168e+01 2.393438168e+01 2.76 9.943130470e+00 9.943130470e+00 1.765113311e+01 1.765113311e+01 6.350259469e+00 6.350259469e+00 2.237795405e+01 2.237795405e+01 2.78 9.246368149e+00 9.246368149e+00 1.645646191e+01 1.645646191e+01 5.949009405e+00 5.949009405e+00 2.091329195e+01 2.091329195e+01 2.80 8.592158567e+00 8.592158567e+00 1.533316788e+01 1.533316788e+01 5.570909271e+00 5.570909271e+00 1.953517218e+01 1.953517218e+01 2.82 7.978009754e+00 7.978009754e+00 1.427696713e+01 1.427696713e+01 5.214575791e+00 5.214575791e+00 1.823867601e+01 1.823867601e+01 2.84 7.401573419e+00 7.401573419e+00 1.328399339e+01 1.328399339e+01 4.878853842e+00 4.878853842e+00 1.701909944e+01 1.701909944e+01 2.86 6.860244306e+00 6.860244306e+00 1.235053906e+01 1.235053906e+01 4.562570280e+00 4.562570280e+00 1.587197338e+01 1.587197338e+01 2.88 6.352437282e+00 6.352437282e+00 1.147313227e+01 1.147313227e+01 4.264623260e+00 4.264623260e+00 1.479307957e+01 1.479307957e+01 2.90 5.876171692e+00 5.876171692e+00 1.064851967e+01 1.064851967e+01 3.983976744e+00 3.983976744e+00 1.377843754e+01 1.377843754e+01 2.92 5.429571056e+00 5.429571056e+00 9.873650179e+00 9.873650179e+00 3.719655314e+00 3.719655314e+00 1.282429258e+01 1.282429258e+01 2.94 5.010872234e+00 5.010872234e+00 9.145659661e+00 9.145659661e+00 3.470739335e+00 3.470739335e+00 1.192704739e+01 1.192704739e+01 2.96 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