# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1 # composition = NbTi # 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 -1.053688795e+03 -1.053688795e+03 nan nan 0.86 nan nan nan nan -9.633373643e+02 -9.633373643e+02 nan nan 0.88 nan nan nan nan -8.625518354e+02 -8.625518354e+02 nan nan 0.90 nan nan nan nan -7.680274708e+02 -7.680274708e+02 nan nan 0.92 nan nan nan nan -6.848460955e+02 -6.848460955e+02 nan nan 0.94 -1.540424149e+03 -1.540424149e+03 nan nan -6.114341255e+02 -6.114341255e+02 nan nan 0.96 -1.375710979e+03 -1.375710979e+03 nan nan -5.464728051e+02 -5.464728051e+02 nan nan 0.98 -1.230991504e+03 -1.230991504e+03 nan nan -4.887822359e+02 -4.887822359e+02 nan nan 1.00 -1.103414471e+03 -1.103414471e+03 nan nan -4.374018523e+02 -4.374018523e+02 nan nan 1.02 -9.906845607e+02 -9.906845607e+02 nan nan -3.915369122e+02 -3.915369122e+02 nan nan 1.04 -8.906389224e+02 -8.906389224e+02 nan nan -3.505731152e+02 -3.505731152e+02 nan nan 1.06 -8.015937847e+02 -8.015937847e+02 nan nan -3.137924737e+02 -3.137924737e+02 nan nan 1.08 -7.221149611e+02 -7.221149611e+02 -1.409330625e+03 -1.409330625e+03 -2.806752210e+02 -2.806752210e+02 -1.841541865e+03 -1.841541865e+03 1.10 -6.513069405e+02 -6.513069405e+02 -1.271239815e+03 -1.271239815e+03 -2.505713145e+02 -2.505713145e+02 -1.659120851e+03 -1.659120851e+03 1.12 -5.876854779e+02 -5.876854779e+02 -1.148395620e+03 -1.148395620e+03 -2.234262306e+02 -2.234262306e+02 -1.496890312e+03 -1.496890312e+03 1.14 -5.307179749e+02 -5.307179749e+02 -1.038626353e+03 -1.038626353e+03 -1.987659791e+02 -1.987659791e+02 -1.352404804e+03 -1.352404804e+03 1.16 -4.793524200e+02 -4.793524200e+02 -9.403381735e+02 -9.403381735e+02 -1.762960495e+02 -1.762960495e+02 -1.223305825e+03 -1.223305825e+03 1.18 -4.331636523e+02 -4.331636523e+02 -8.524622624e+02 -8.524622624e+02 -1.559180439e+02 -1.559180439e+02 -1.107862373e+03 -1.107862373e+03 1.20 -3.914179102e+02 -3.914179102e+02 -7.733495645e+02 -7.733495645e+02 -1.372441822e+02 -1.372441822e+02 -1.004195883e+03 -1.004195883e+03 1.22 -3.535641203e+02 -3.535641203e+02 -7.020443362e+02 -7.020443362e+02 -1.201558787e+02 -1.201558787e+02 -9.109154068e+02 -9.109154068e+02 1.24 -3.190324519e+02 -3.190324519e+02 -6.377699943e+02 -6.377699943e+02 -1.045483661e+02 -1.045483661e+02 -8.269287237e+02 -8.269287237e+02 1.26 -2.874785948e+02 -2.874785948e+02 -5.795845999e+02 -5.795845999e+02 -9.014431335e+01 -9.014431335e+01 -7.511572553e+02 -7.511572553e+02 1.28 -2.588294049e+02 -2.588294049e+02 -5.267777326e+02 -5.267777326e+02 -7.678620393e+01 -7.678620393e+01 -6.826732014e+02 -6.826732014e+02 1.30 -2.326652885e+02 -2.326652885e+02 -4.787932685e+02 -4.787932685e+02 -6.437589895e+01 -6.437589895e+01 -6.207492307e+02 -6.207492307e+02 1.32 -2.086907254e+02 -2.086907254e+02 -4.352687259e+02 -4.352687259e+02 -5.294426767e+01 -5.294426767e+01 -5.645839289e+02 -5.645839289e+02 1.34 -1.866753855e+02 -1.866753855e+02 -3.955489936e+02 -3.955489936e+02 -4.235093282e+01 -4.235093282e+01 -5.135076325e+02 -5.135076325e+02 1.36 -1.665652930e+02 -1.665652930e+02 -3.592291048e+02 -3.592291048e+02 -3.252443670e+01 -3.252443670e+01 -4.669984263e+02 -4.669984263e+02 1.38 -1.479979423e+02 -1.479979423e+02 -3.259721363e+02 -3.259721363e+02 -2.340997051e+01 -2.340997051e+01 -4.245806733e+02 -4.245806733e+02 1.40 -1.309288116e+02 -1.309288116e+02 -2.954423902e+02 -2.954423902e+02 -1.492227515e+01 -1.492227515e+01 -3.859104541e+02 -3.859104541e+02 1.42 -1.153773379e+02 -1.153773379e+02 -2.674865797e+02 -2.674865797e+02 -7.066024151e+00 -7.066024151e+00 -3.504870487e+02 -3.504870487e+02 1.44 -1.010413534e+02 -1.010413534e+02 -2.417284646e+02 -2.417284646e+02 2.694102835e-01 2.694102835e-01 -3.179969392e+02 -3.179969392e+02 1.46 -8.769564113e+01 -8.769564113e+01 -2.179187308e+02 -2.179187308e+02 7.141618066e+00 7.141618066e+00 -2.882495570e+02 -2.882495570e+02 1.48 -7.524486602e+01 -7.524486602e+01 -1.958833804e+02 -1.958833804e+02 1.357948137e+01 1.357948137e+01 -2.608818528e+02 -2.608818528e+02 1.50 -6.359751037e+01 -6.359751037e+01 -1.754692099e+02 -1.754692099e+02 1.960912707e+01 1.960912707e+01 -2.356812156e+02 -2.356812156e+02 1.52 -5.270279803e+01 -5.270279803e+01 -1.565621627e+02 -1.565621627e+02 2.524401483e+01 2.524401483e+01 -2.124644339e+02 -2.124644339e+02 1.54 -4.255141081e+01 -4.255141081e+01 -1.391018749e+02 -1.391018749e+02 3.028686731e+01 3.028686731e+01 -1.910731273e+02 -1.910731273e+02 1.56 -3.309701442e+01 -3.309701442e+01 -1.231103723e+02 -1.231103723e+02 2.864209087e+01 2.864209087e+01 -1.714045317e+02 -1.714045317e+02 1.58 -2.429291742e+01 -2.429291742e+01 -1.083018124e+02 -1.083018124e+02 2.590864181e+01 2.590864181e+01 -1.533056589e+02 -1.533056589e+02 1.60 -1.609224385e+01 -1.609224385e+01 -9.462839002e+01 -9.462839002e+01 2.338643084e+01 2.338643084e+01 -1.365001251e+02 -1.365001251e+02 1.62 -8.425875072e+00 -8.425875072e+00 -8.194655209e+01 -8.194655209e+01 2.105468048e+01 2.105468048e+01 -1.209944073e+02 -1.209944073e+02 1.64 -1.382123245e+00 -1.382123245e+00 -7.016912105e+01 -7.016912105e+01 1.889679755e+01 1.889679755e+01 -1.065584530e+02 -1.065584530e+02 1.66 5.273232286e+00 5.273232286e+00 -5.922943053e+01 -5.922943053e+01 1.689823008e+01 1.689823008e+01 -9.314146192e+01 -9.314146192e+01 1.68 1.150923948e+01 1.150923948e+01 -4.906922890e+01 -4.906922890e+01 1.504562796e+01 1.504562796e+01 -8.068213486e+01 -8.068213486e+01 1.70 1.735018082e+01 1.735018082e+01 -3.963638843e+01 -3.963638843e+01 1.332689484e+01 1.332689484e+01 -6.911954732e+01 -6.911954732e+01 1.72 2.281237031e+01 2.281237031e+01 -3.106813214e+01 -3.106813214e+01 1.163912854e+01 1.163912854e+01 -5.830914188e+01 -5.830914188e+01 1.74 2.605584159e+01 2.605584159e+01 -2.306163685e+01 -2.306163685e+01 1.010584211e+01 1.010584211e+01 -4.821557523e+01 -4.821557523e+01 1.76 2.375562557e+01 2.375562557e+01 -1.558336936e+01 -1.558336936e+01 8.703097990e+00 8.703097990e+00 -3.886813149e+01 -3.886813149e+01 1.78 2.132068061e+01 2.132068061e+01 -8.547606029e+00 -8.547606029e+00 7.425043516e+00 7.425043516e+00 -3.013161846e+01 -3.013161846e+01 1.80 1.911422894e+01 1.911422894e+01 -1.917216504e+00 -1.917216504e+00 6.263944769e+00 6.263944769e+00 -2.197930594e+01 -2.197930594e+01 1.82 1.706693469e+01 1.706693469e+01 4.317202557e+00 4.317202557e+00 5.199630058e+00 5.199630058e+00 -1.436892120e+01 -1.436892120e+01 1.84 1.516472944e+01 1.516472944e+01 1.017482232e+01 1.017482232e+01 4.218824022e+00 4.218824022e+00 -7.245962142e+00 -7.245962142e+00 1.86 1.339708517e+01 1.339708517e+01 1.567850442e+01 1.567850442e+01 3.313358336e+00 3.313358336e+00 -5.703289593e-01 -5.703289593e-01 1.88 1.175709215e+01 1.175709215e+01 2.085012720e+01 2.085012720e+01 2.478643043e+00 2.478643043e+00 5.689437893e+00 5.689437893e+00 1.90 1.023809255e+01 1.023809255e+01 2.217238666e+01 2.217238666e+01 1.710593245e+00 1.710593245e+00 1.148966091e+01 1.148966091e+01 1.92 8.833128149e+00 8.833128149e+00 2.001022301e+01 2.001022301e+01 1.004273830e+00 1.004273830e+00 1.696711640e+01 1.696711640e+01 1.94 7.534864649e+00 7.534864649e+00 1.797895384e+01 1.797895384e+01 3.546811224e-01 3.546811224e-01 2.113232251e+01 2.113232251e+01 1.96 6.215413715e+00 6.215413715e+00 1.595197011e+01 1.595197011e+01 -3.075072463e-01 -3.075072463e-01 1.949549392e+01 1.949549392e+01 1.98 5.051773523e+00 5.051773523e+00 1.411585369e+01 1.411585369e+01 -8.884344454e-01 -8.884344454e-01 1.752177899e+01 1.752177899e+01 2.00 3.995907509e+00 3.995907509e+00 1.241654146e+01 1.241654146e+01 -1.414957309e+00 -1.414957309e+00 1.568783123e+01 1.568783123e+01 2.02 3.043555005e+00 3.043555005e+00 1.084128117e+01 1.084128117e+01 -1.892179987e+00 -1.892179987e+00 1.398743469e+01 1.398743469e+01 2.04 2.178074727e+00 2.178074727e+00 9.380167431e+00 9.380167431e+00 -2.323948704e+00 -2.323948704e+00 1.241250021e+01 1.241250021e+01 2.06 1.381450650e+00 1.381450650e+00 8.026164135e+00 8.026164135e+00 -2.712528251e+00 -2.712528251e+00 1.095429281e+01 1.095429281e+01 2.08 6.500418536e-01 6.500418536e-01 6.772907651e+00 6.772907651e+00 -3.059703462e+00 -3.059703462e+00 9.605220055e+00 9.605220055e+00 2.10 -2.108804266e-02 -2.108804266e-02 5.614777342e+00 5.614777342e+00 -3.367270865e+00 -3.367270865e+00 8.355979333e+00 8.355979333e+00 2.12 -6.372660297e-01 -6.372660297e-01 4.546145971e+00 4.546145971e+00 -3.637331697e+00 -3.637331697e+00 7.192494935e+00 7.192494935e+00 2.14 -1.203068768e+00 -1.203068768e+00 3.562239961e+00 3.562239961e+00 -3.871695410e+00 -3.871695410e+00 6.104386756e+00 6.104386756e+00 2.16 -1.721523098e+00 -1.721523098e+00 2.659724959e+00 2.659724959e+00 -4.071685075e+00 -4.071685075e+00 5.008563348e+00 5.008563348e+00 2.18 -2.194674440e+00 -2.194674440e+00 1.835372875e+00 1.835372875e+00 -4.238349303e+00 -4.238349303e+00 4.024618052e+00 4.024618052e+00 2.20 -2.624997923e+00 -2.624997923e+00 1.085475094e+00 1.085475094e+00 -4.372784340e+00 -4.372784340e+00 3.106394863e+00 3.106394863e+00 2.22 -3.015988352e+00 -3.015988352e+00 4.026398139e-01 4.026398139e-01 -4.479292910e+00 -4.479292910e+00 2.250162092e+00 2.250162092e+00 2.24 -3.370891005e+00 -3.370891005e+00 -2.230978636e-01 -2.230978636e-01 -4.565057547e+00 -4.565057547e+00 1.399438409e+00 1.399438409e+00 2.26 -3.691689310e+00 -3.691689310e+00 -7.949633643e-01 -7.949633643e-01 -4.631873365e+00 -4.631873365e+00 6.241183155e-01 6.241183155e-01 2.28 -3.980001859e+00 -3.980001859e+00 -1.315146702e+00 -1.315146702e+00 -4.680960519e+00 -4.680960519e+00 -9.344812752e-02 -9.344812752e-02 2.30 -4.237749723e+00 -4.237749723e+00 -1.785587772e+00 -1.785587772e+00 -4.713154226e+00 -4.713154226e+00 -7.564217259e-01 -7.564217259e-01 2.32 -4.466730920e+00 -4.466730920e+00 -2.208056146e+00 -2.208056146e+00 -4.729247892e+00 -4.729247892e+00 -1.367399166e+00 -1.367399166e+00 2.34 -4.668471392e+00 -4.668471392e+00 -2.689319033e+00 -2.689319033e+00 -4.782502925e+00 -4.782502925e+00 -1.928762369e+00 -1.928762369e+00 2.36 -4.844316870e+00 -4.844316870e+00 -3.060945316e+00 -3.060945316e+00 -4.788460899e+00 -4.788460899e+00 -2.442735112e+00 -2.442735112e+00 2.38 -4.995544849e+00 -4.995544849e+00 -3.390900968e+00 -3.390900968e+00 -4.780345113e+00 -4.780345113e+00 -2.911468851e+00 -2.911468851e+00 2.40 -5.123522610e+00 -5.123522610e+00 -3.691392472e+00 -3.691392472e+00 -4.764412752e+00 -4.764412752e+00 -3.336913003e+00 -3.336913003e+00 2.42 -5.230039114e+00 -5.230039114e+00 -3.964412351e+00 -3.964412351e+00 -4.742022028e+00 -4.742022028e+00 -3.720745347e+00 -3.720745347e+00 2.44 -5.316929352e+00 -5.316929352e+00 -4.211857186e+00 -4.211857186e+00 -4.714463866e+00 -4.714463866e+00 -4.064698019e+00 -4.064698019e+00 2.46 -5.385761098e+00 -5.385761098e+00 -4.435410164e+00 -4.435410164e+00 -4.682807067e+00 -4.682807067e+00 -4.370859843e+00 -4.370859843e+00 2.48 -5.437480087e+00 -5.437480087e+00 -4.636348917e+00 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