# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al-Mn # implementation = 2025--Sharifi-H--Ti-Al-Mn--LAMMPS--ipr1 # composition = AlTi # 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 2025-07-01 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 1.427770251e+02 1.427770251e+02 nan nan 0.80 nan nan nan nan 1.400181842e+02 1.400181842e+02 nan nan 0.82 nan nan nan nan 1.371943822e+02 1.371943822e+02 nan nan 0.84 nan nan nan nan 1.342364834e+02 1.342364834e+02 nan nan 0.86 nan nan nan nan 1.311037285e+02 1.311037285e+02 nan nan 0.88 nan nan nan nan 1.277769052e+02 1.277769052e+02 nan nan 0.90 1.920312454e+02 1.920312454e+02 nan nan 1.242529021e+02 1.242529021e+02 nan nan 0.92 1.878342939e+02 1.878342939e+02 nan nan 1.205403695e+02 1.205403695e+02 nan nan 0.94 1.830988207e+02 1.830988207e+02 nan nan 1.166562731e+02 1.166562731e+02 nan nan 0.96 1.778952430e+02 1.778952430e+02 nan nan 1.126231740e+02 1.126231740e+02 nan nan 0.98 1.722965493e+02 1.722965493e+02 2.669986260e+02 2.669986260e+02 1.084670948e+02 1.084670948e+02 nan nan 1.00 1.663754517e+02 1.663754517e+02 2.582174611e+02 2.582174611e+02 1.042158637e+02 1.042158637e+02 2.872941467e+02 2.872941467e+02 1.02 1.602023201e+02 1.602023201e+02 2.492015665e+02 2.492015665e+02 9.989784480e+01 9.989784480e+01 2.770267823e+02 2.770267823e+02 1.04 1.538437378e+02 1.538437378e+02 2.399998228e+02 2.399998228e+02 9.554098379e+01 9.554098379e+01 2.666826330e+02 2.666826330e+02 1.06 1.473615414e+02 1.473615414e+02 2.306641139e+02 2.306641139e+02 9.117210424e+01 9.117210424e+01 2.563584029e+02 2.563584029e+02 1.08 1.408122366e+02 1.408122366e+02 2.212470551e+02 2.212470551e+02 8.681641407e+01 8.681641407e+01 2.460924582e+02 2.460924582e+02 1.10 1.342467056e+02 1.342467056e+02 2.118002601e+02 2.118002601e+02 8.249723927e+01 8.249723927e+01 2.359227622e+02 2.359227622e+02 1.12 1.277101321e+02 1.277101321e+02 2.023730557e+02 2.023730557e+02 7.823579959e+01 7.823579959e+01 2.258855815e+02 2.258855815e+02 1.14 1.212420895e+02 1.212420895e+02 1.930115599e+02 1.930115599e+02 7.405078400e+01 7.405078400e+01 2.160146244e+02 2.160146244e+02 1.16 1.148767477e+02 1.148767477e+02 1.837580598e+02 1.837580598e+02 6.995831057e+01 6.995831057e+01 2.063404073e+02 2.063404073e+02 1.18 1.086431594e+02 1.086431594e+02 1.746506283e+02 1.746506283e+02 6.597201223e+01 6.597201223e+01 1.968898214e+02 1.968898214e+02 1.20 1.025656131e+02 1.025656131e+02 1.657229307e+02 1.657229307e+02 6.210316477e+01 6.210316477e+01 1.876858783e+02 1.876858783e+02 1.22 9.666403779e+01 9.666403779e+01 1.570041823e+02 1.570041823e+02 5.836084357e+01 5.836084357e+01 1.787476137e+02 1.787476137e+02 1.24 9.095434639e+01 9.095434639e+01 1.485192194e+02 1.485192194e+02 5.475209672e+01 5.475209672e+01 1.700901221e+02 1.700901221e+02 1.26 8.544873590e+01 8.544873590e+01 1.402886564e+02 1.402886564e+02 5.128212725e+01 5.128212725e+01 1.617246992e+02 1.617246992e+02 1.28 8.015608206e+01 8.015608206e+01 1.323291065e+02 1.323291065e+02 4.795447782e+01 4.795447782e+01 1.536590641e+02 1.536590641e+02 1.30 7.508232601e+01 7.508232601e+01 1.246534456e+02 1.246534456e+02 4.477121229e+01 4.477121229e+01 1.458976351e+02 1.458976351e+02 1.32 7.023084202e+01 7.023084202e+01 1.172711054e+02 1.172711054e+02 4.173309183e+01 4.173309183e+01 1.384418370e+02 1.384418370e+02 1.34 6.560278155e+01 6.560278155e+01 1.101883799e+02 1.101883799e+02 3.883974229e+01 3.883974229e+01 1.312904200e+02 1.312904200e+02 1.36 6.119739146e+01 6.119739146e+01 1.034087381e+02 1.034087381e+02 3.608981125e+01 3.608981125e+01 1.244397765e+02 1.244397765e+02 1.38 5.701230628e+01 5.701230628e+01 9.693313414e+01 9.693313414e+01 3.348111398e+01 3.348111398e+01 1.178842460e+02 1.178842460e+02 1.40 5.304381321e+01 5.304381321e+01 9.076030919e+01 9.076030919e+01 3.101076729e+01 3.101076729e+01 1.116164059e+02 1.116164059e+02 1.42 4.928709095e+01 4.928709095e+01 8.488708065e+01 8.488708065e+01 2.867537083e+01 2.867537083e+01 1.056273472e+02 1.056273472e+02 1.44 4.573642348e+01 4.573642348e+01 7.930861582e+01 7.930861582e+01 2.647121490e+01 2.647121490e+01 9.990694227e+01 9.990694227e+01 1.46 4.238538936e+01 4.238538936e+01 7.401868561e+01 7.401868561e+01 2.439419136e+01 2.439419136e+01 9.444410550e+01 9.444410550e+01 1.48 3.922702865e+01 3.922702865e+01 6.900990099e+01 6.900990099e+01 2.243985183e+01 2.243985183e+01 8.922705604e+01 8.922705604e+01 1.50 3.625398874e+01 3.625398874e+01 6.427393185e+01 6.427393185e+01 2.060349726e+01 2.060349726e+01 8.424358740e+01 8.424358740e+01 1.52 3.345865077e+01 3.345865077e+01 5.980170411e+01 5.980170411e+01 1.888025610e+01 1.888025610e+01 7.948134032e+01 7.948134032e+01 1.54 3.083323848e+01 3.083323848e+01 5.558357683e+01 5.558357683e+01 1.726515220e+01 1.726515220e+01 7.492807711e+01 7.492807711e+01 1.56 2.836991725e+01 2.836991725e+01 5.160949994e+01 5.160949994e+01 1.575316280e+01 1.575316280e+01 7.057195061e+01 7.057195061e+01 1.58 2.606092439e+01 2.606092439e+01 4.786915382e+01 4.786915382e+01 1.433926760e+01 1.433926760e+01 6.640175760e+01 6.640175760e+01 1.60 2.389859272e+01 2.389859272e+01 4.435207169e+01 4.435207169e+01 1.301848989e+01 1.301848989e+01 6.240716447e+01 6.240716447e+01 1.62 2.187536470e+01 2.187536470e+01 4.104774584e+01 4.104774584e+01 1.178593074e+01 1.178593074e+01 5.857889046e+01 5.857889046e+01 1.64 1.998383798e+01 1.998383798e+01 3.794571906e+01 3.794571906e+01 1.063679714e+01 1.063679714e+01 5.490883596e+01 5.490883596e+01 1.66 1.821679934e+01 1.821679934e+01 3.503566218e+01 3.503566218e+01 9.566424262e+00 9.566424262e+00 5.139014557e+01 5.139014557e+01 1.68 1.656724768e+01 1.656724768e+01 3.230743919e+01 3.230743919e+01 8.570295795e+00 8.570295795e+00 4.801720094e+01 4.801720094e+01 1.70 1.502841637e+01 1.502841637e+01 2.975116102e+01 2.975116102e+01 7.644055142e+00 7.644055142e+00 4.478554442e+01 4.478554442e+01 1.72 1.359379121e+01 1.359379121e+01 2.735722903e+01 2.735722903e+01 6.783515902e+00 6.783515902e+00 4.169174024e+01 4.169174024e+01 1.74 1.225712320e+01 1.225712320e+01 2.511636947e+01 2.511636947e+01 5.984669057e+00 5.984669057e+00 3.873318524e+01 3.873318524e+01 1.76 1.101243688e+01 1.101243688e+01 2.301965989e+01 2.301965989e+01 5.243685864e+00 5.243685864e+00 3.590788980e+01 3.590788980e+01 1.78 9.854034987e+00 9.854034987e+00 2.105855301e+01 2.105855301e+01 4.556918151e+00 4.556918151e+00 3.321424766e+01 3.321424766e+01 1.80 8.776499962e+00 8.776499962e+00 1.922489119e+01 1.922489119e+01 3.920895831e+00 3.920895831e+00 3.065081232e+01 3.065081232e+01 1.82 7.774692854e+00 7.774692854e+00 1.751090616e+01 1.751090616e+01 3.332321711e+00 3.332321711e+00 2.821609624e+01 2.821609624e+01 1.84 6.843750036e+00 6.843750036e+00 1.590922150e+01 1.590922150e+01 2.788063767e+00 2.788063767e+00 2.590840492e+01 2.590840492e+01 1.86 5.979078126e+00 5.979078126e+00 1.441285178e+01 1.441285178e+01 2.285145172e+00 2.285145172e+00 2.372571302e+01 2.372571302e+01 1.88 5.176347343e+00 5.176347343e+00 1.301519872e+01 1.301519872e+01 1.820732551e+00 1.820732551e+00 2.166558483e+01 2.166558483e+01 1.90 4.431483696e+00 4.431483696e+00 1.171004445e+01 1.171004445e+01 1.392123617e+00 1.392123617e+00 1.972513720e+01 1.972513720e+01 1.92 3.740660141e+00 3.740660141e+00 1.049154264e+01 1.049154264e+01 9.967358508e-01 9.967358508e-01 1.790103980e+01 1.790103980e+01 1.94 3.100286914e+00 3.100286914e+00 9.354207601e+00 9.354207601e+00 6.320987644e-01 6.320987644e-01 1.618954558e+01 1.618954558e+01 1.96 2.507001266e+00 2.507001266e+00 8.292900488e+00 8.292900488e+00 2.958527597e-01 2.958527597e-01 1.458654356e+01 1.458654356e+01 1.98 1.957656595e+00 1.957656595e+00 7.302809908e+00 7.302809908e+00 -1.424284760e-02 -1.424284760e-02 1.308762880e+01 1.308762880e+01 2.00 1.449311151e+00 1.449311151e+00 6.379435551e+00 6.379435551e+00 -3.002917409e-01 -3.002917409e-01 1.168817670e+01 1.168817670e+01 2.02 9.792158556e-01 9.792158556e-01 5.518571354e+00 5.518571354e+00 -5.642351823e-01 -5.642351823e-01 1.038341458e+01 1.038341458e+01 2.04 5.448000523e-01 5.448000523e-01 4.716283352e+00 4.716283352e+00 -8.078254821e-01 -8.078254821e-01 9.168493379e+00 9.168493379e+00 2.06 1.436568204e-01 1.436568204e-01 3.968903053e+00 3.968903053e+00 -1.032601596e+00 -1.032601596e+00 8.038564437e+00 8.038564437e+00 2.08 -2.264710130e-01 -2.264710130e-01 3.273005370e+00 3.273005370e+00 -1.239889943e+00 -1.239889943e+00 6.988830199e+00 6.988830199e+00 2.10 -5.677039031e-01 -5.677039031e-01 2.625422598e+00 2.625422598e+00 -1.430807804e+00 -1.430807804e+00 6.014621558e+00 6.014621558e+00 2.12 -8.820373542e-01 -8.820373542e-01 2.023197603e+00 2.023197603e+00 -1.606315246e+00 -1.606315246e+00 5.111404618e+00 5.111404618e+00 2.14 -1.171351790e+00 -1.171351790e+00 1.463547184e+00 1.463547184e+00 -1.767271750e+00 -1.767271750e+00 4.274787393e+00 4.274787393e+00 2.16 -1.437419927e+00 -1.437419927e+00 9.438519332e-01 9.438519332e-01 -1.914478495e+00 -1.914478495e+00 3.500545166e+00 3.500545166e+00 2.18 -1.681910987e+00 -1.681910987e+00 4.616468778e-01 4.616468778e-01 -2.048709997e+00 -2.048709997e+00 2.784629730e+00 2.784629730e+00 2.20 -1.906391519e+00 -1.906391519e+00 1.461261160e-02 1.461261160e-02 -2.170730791e+00 -2.170730791e+00 2.123182244e+00 2.123182244e+00 2.22 -2.112323220e+00 -2.112323220e+00 -3.994330648e-01 -3.994330648e-01 -2.281298031e+00 -2.281298031e+00 1.512548111e+00 1.512548111e+00 2.24 -2.301059002e+00 -2.301059002e+00 -7.825430213e-01 -7.825430213e-01 -2.381154793e+00 -2.381154793e+00 9.492790306e-01 9.492790306e-01 2.26 -2.473839452e+00 -2.473839452e+00 -1.136648259e+00 -1.136648259e+00 -2.471020112e+00 -2.471020112e+00 4.301290560e-01 4.301290560e-01 2.28 -2.631792032e+00 -2.631792032e+00 -1.463564932e+00 -1.463564932e+00 -2.551580408e+00 -2.551580408e+00 -4.795080436e-02 -4.795080436e-02 2.30 -2.775934964e+00 -2.775934964e+00 -1.765000978e+00 -1.765000978e+00 -2.623484464e+00 -2.623484464e+00 -4.878184025e-01 -4.878184025e-01 2.32 -2.907186516e+00 -2.907186516e+00 -2.042562383e+00 -2.042562383e+00 -2.687341853e+00 -2.687341853e+00 -8.921476155e-01 -8.921476155e-01 2.34 -3.026378783e+00 -3.026378783e+00 -2.297759082e+00 -2.297759082e+00 -2.743723629e+00 -2.743723629e+00 -1.263436440e+00 -1.263436440e+00 2.36 -3.134273811e+00 -3.134273811e+00 -2.532010529e+00 -2.532010529e+00 -2.793164094e+00 -2.793164094e+00 -1.604015692e+00 -1.604015692e+00 2.38 -3.231579335e+00 -3.231579335e+00 -2.746650957e+00 -2.746650957e+00 -2.836162897e+00 -2.836162897e+00 -1.916058009e+00 -1.916058009e+00 2.40 -3.318961714e+00 -3.318961714e+00 -2.942934330e+00 -2.942934330e+00 -2.873187136e+00 -2.873187136e+00 -2.201586937e+00 -2.201586937e+00 2.42 -3.397054698e+00 -3.397054698e+00 -3.122039019e+00 -3.122039019e+00 -2.904673363e+00 -2.904673363e+00 -2.462485935e+00 -2.462485935e+00 2.44 -3.466463867e+00 -3.466463867e+00 -3.285072210e+00 -3.285072210e+00 -2.931029478e+00 -2.931029478e+00 -2.700507191e+00 -2.700507191e+00 2.46 -3.527767640e+00 -3.527767640e+00 -3.433074056e+00 -3.433074056e+00 -2.952636502e+00 -2.952636502e+00 -2.917280131e+00 -2.917280131e+00 2.48 -3.581516359e+00 -3.581516359e+00 -3.567021586e+00 -3.567021586e+00 -2.969850253e+00 -2.969850253e+00 -3.114319587e+00 -3.114319587e+00 2.50 -3.628230880e+00 -3.628230880e+00 -3.687845079e+00 -3.687845079e+00 -2.983002910e+00 -2.983002910e+00 -3.293033571e+00 -3.293033571e+00 2.52 -3.668401677e+00 -3.668401677e+00 -3.796465722e+00 -3.796465722e+00 -2.992404489e+00 -2.992404489e+00 -3.454730632e+00 -3.454730632e+00 2.54 -3.702488875e+00 -3.702488875e+00 -3.893755279e+00 -3.893755279e+00 -2.998344231e+00 -2.998344231e+00 -3.600626791e+00 -3.600626791e+00 2.56 -3.730923113e+00 -3.730923113e+00 -3.980553689e+00 -3.980553689e+00 -3.001092028e+00 -3.001092028e+00 -3.731852050e+00 -3.731852050e+00 2.58 -3.754106935e+00 -3.754106935e+00 -4.057662753e+00 -4.057662753e+00 -3.020743175e+00 -3.020743175e+00 -3.849456485e+00 -3.849456485e+00 2.60 -3.772416429e+00 -3.772416429e+00 -4.125823139e+00 -4.125823139e+00 -3.179640584e+00 -3.179640584e+00 -3.954415943e+00 -3.954415943e+00 2.62 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