# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-Ti-Al # implementation = 2025--Sharifi-H--Ni-Ti-Al--LAMMPS--ipr1 # composition = AlNiTi2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 3.622511775e+02 3.622511775e+02 1.00 3.558043567e+02 3.558043567e+02 1.02 3.477233773e+02 3.477233773e+02 1.04 3.381915595e+02 3.381915595e+02 1.06 3.274181697e+02 3.274181697e+02 1.08 3.156223925e+02 3.156223925e+02 1.10 3.030218626e+02 3.030218626e+02 1.12 2.898247311e+02 2.898247311e+02 1.14 2.762244344e+02 2.762244344e+02 1.16 2.623965250e+02 2.623965250e+02 1.18 2.484970373e+02 2.484970373e+02 1.20 2.346619824e+02 2.346619824e+02 1.22 2.210076594e+02 2.210076594e+02 1.24 2.076315236e+02 2.076315236e+02 1.26 1.946134296e+02 1.946134296e+02 1.28 1.820170999e+02 1.820170999e+02 1.30 1.698917073e+02 1.698917073e+02 1.32 1.582734956e+02 1.582734956e+02 1.34 1.471873735e+02 1.471873735e+02 1.36 1.366484418e+02 1.366484418e+02 1.38 1.266634311e+02 1.266634311e+02 1.40 1.172320272e+02 1.172320272e+02 1.42 1.083480785e+02 1.083480785e+02 1.44 1.000006818e+02 1.000006818e+02 1.46 9.217514605e+01 9.217514605e+01 1.48 8.485384036e+01 8.485384036e+01 1.50 7.801693374e+01 7.801693374e+01 1.52 7.164303086e+01 7.164303086e+01 1.54 6.570971306e+01 6.570971306e+01 1.56 6.019398762e+01 6.019398762e+01 1.58 5.507267489e+01 5.507267489e+01 1.60 5.032272475e+01 5.032272475e+01 1.62 4.592146805e+01 4.592146805e+01 1.64 4.184681592e+01 4.184681592e+01 1.66 3.807741367e+01 3.807741367e+01 1.68 3.459275501e+01 3.459275501e+01 1.70 3.137324878e+01 3.137324878e+01 1.72 2.840025693e+01 2.840025693e+01 1.74 2.565612893e+01 2.565612893e+01 1.76 2.312421888e+01 2.312421888e+01 1.78 2.078889016e+01 2.078889016e+01 1.80 1.863550358e+01 1.863550358e+01 1.82 1.665038971e+01 1.665038971e+01 1.84 1.482081887e+01 1.482081887e+01 1.86 1.313496501e+01 1.313496501e+01 1.88 1.158186561e+01 1.158186561e+01 1.90 1.015137535e+01 1.015137535e+01 1.92 8.834111328e+00 8.834111328e+00 1.94 7.621400880e+00 7.621400880e+00 1.96 6.505233414e+00 6.505233414e+00 1.98 5.478214811e+00 5.478214811e+00 2.00 4.533524448e+00 4.533524448e+00 2.02 3.664872374e+00 3.664872374e+00 2.04 2.866453994e+00 2.866453994e+00 2.06 2.132917220e+00 2.132917220e+00 2.08 1.459326759e+00 1.459326759e+00 2.10 8.411566362e-01 8.411566362e-01 2.12 2.742364462e-01 2.742364462e-01 2.14 -2.452933219e-01 -2.452933219e-01 2.16 -7.210171665e-01 -7.210171665e-01 2.18 -1.156277175e+00 -1.156277175e+00 2.20 -1.554164648e+00 -1.554164648e+00 2.22 -1.917535390e+00 -1.917535390e+00 2.24 -2.249027576e+00 -2.249027576e+00 2.26 -2.551078317e+00 -2.551078317e+00 2.28 -2.825938921e+00 -2.825938921e+00 2.30 -3.075689002e+00 -3.075689002e+00 2.32 -3.302249544e+00 -3.302249544e+00 2.34 -3.507394936e+00 -3.507394936e+00 2.36 -3.692764116e+00 -3.692764116e+00 2.38 -3.859870875e+00 -3.859870875e+00 2.40 -4.010113356e+00 -4.010113356e+00 2.42 -4.144782013e+00 -4.144782013e+00 2.44 -4.265006415e+00 -4.265006415e+00 2.46 -4.371734948e+00 -4.371734948e+00 2.48 -4.465849812e+00 -4.465849812e+00 2.50 -4.548181310e+00 -4.548181310e+00 2.52 -4.619510752e+00 -4.619510752e+00 2.54 -4.680574957e+00 -4.680574957e+00 2.56 -4.732096089e+00 -4.732096089e+00 2.58 -4.774773625e+00 -4.774773625e+00 2.60 -4.809259902e+00 -4.809259902e+00 2.62 -4.836162463e+00 -4.836162463e+00 2.64 -4.856047084e+00 -4.856047084e+00 2.66 -4.869440586e+00 -4.869440586e+00 2.68 -4.876833463e+00 -4.876833463e+00 2.70 -4.878676613e+00 -4.878676613e+00 2.72 -4.875374661e+00 -4.875374661e+00 2.74 -4.867303183e+00 -4.867303183e+00 2.76 -4.854813407e+00 -4.854813407e+00 2.78 -4.838233776e+00 -4.838233776e+00 2.80 -4.817871408e+00 -4.817871408e+00 2.82 -4.794013437e+00 -4.794013437e+00 2.84 -4.766928255e+00 -4.766928255e+00 2.86 -4.736866654e+00 -4.736866654e+00 2.88 -4.704062898e+00 -4.704062898e+00 2.90 -4.668735703e+00 -4.668735703e+00 2.92 -4.631089175e+00 -4.631089175e+00 2.94 -4.591313676e+00 -4.591313676e+00 2.96 -4.549586660e+00 -4.549586660e+00 2.98 -4.506073446e+00 -4.506073446e+00 3.00 -4.460927967e+00 -4.460927967e+00 3.02 -4.414293461e+00 -4.414293461e+00 3.04 -4.366303128e+00 -4.366303128e+00 3.06 -4.317080747e+00 -4.317080747e+00 3.08 -4.266741246e+00 -4.266741246e+00 3.10 -4.215391237e+00 -4.215391237e+00 3.12 -4.163129520e+00 -4.163129520e+00 3.14 -4.110047544e+00 -4.110047544e+00 3.16 -4.056229849e+00 -4.056229849e+00 3.18 -4.001754472e+00 -4.001754472e+00 3.20 -3.946693333e+00 -3.946693333e+00 3.22 -3.891112597e+00 -3.891112597e+00 3.24 -3.835073009e+00 -3.835073009e+00 3.26 -3.778630215e+00 -3.778630215e+00 3.28 -3.721835067e+00 -3.721835067e+00 3.30 -3.664733912e+00 -3.664733912e+00 3.32 -3.607368866e+00 -3.607368866e+00 3.34 -3.549778095e+00 -3.549778095e+00 3.36 -3.491996084e+00 -3.491996084e+00 3.38 -3.434053919e+00 -3.434053919e+00 3.40 -3.375979574e+00 -3.375979574e+00 3.42 -3.317798221e+00 -3.317798221e+00 3.44 -3.259532551e+00 -3.259532551e+00 3.46 -3.201203126e+00 -3.201203126e+00 3.48 -3.142828747e+00 -3.142828747e+00 3.50 -3.084426854e+00 -3.084426854e+00 3.52 -3.026013938e+00 -3.026013938e+00 3.54 -2.967605973e+00 -2.967605973e+00 3.56 -2.909218859e+00 -2.909218859e+00 3.58 -2.850868860e+00 -2.850868860e+00 3.60 -2.792573041e+00 -2.792573041e+00 3.62 -2.734349666e+00 -2.734349666e+00 3.64 -2.676218562e+00 -2.676218562e+00 3.66 -2.618201407e+00 -2.618201407e+00 3.68 -2.560321937e+00 -2.560321937e+00 3.70 -2.502606024e+00 -2.502606024e+00 3.72 -2.445081622e+00 -2.445081622e+00 3.74 -2.387778539e+00 -2.387778539e+00 3.76 -2.330728037e+00 -2.330728037e+00 3.78 -2.273962260e+00 -2.273962260e+00 3.80 -2.217513497e+00 -2.217513497e+00 3.82 -2.161413333e+00 -2.161413333e+00 3.84 -2.105691726e+00 -2.105691726e+00 3.86 -2.050376121e+00 -2.050376121e+00 3.88 -1.995490651e+00 -1.995490651e+00 3.90 -1.941055549e+00 -1.941055549e+00 3.92 -1.887086847e+00 -1.887086847e+00 3.94 -1.833596412e+00 -1.833596412e+00 3.96 -1.780592383e+00 -1.780592383e+00 3.98 -1.728079973e+00 -1.728079973e+00 4.00 -1.676062622e+00 -1.676062622e+00 4.02 -1.624543405e+00 -1.624543405e+00 4.04 -1.573526595e+00 -1.573526595e+00 4.06 -1.523019267e+00 -1.523019267e+00 4.08 -1.473032808e+00 -1.473032808e+00 4.10 -1.423584224e+00 -1.423584224e+00 4.12 -1.374697148e+00 -1.374697148e+00 4.14 -1.326402479e+00 -1.326402479e+00 4.16 -1.278738618e+00 -1.278738618e+00 4.18 -1.231751290e+00 -1.231751290e+00 4.20 -1.185492979e+00 -1.185492979e+00 4.22 -1.140022018e+00 -1.140022018e+00 4.24 -1.095401393e+00 -1.095401393e+00 4.26 -1.050635079e+00 -1.050635079e+00 4.28 -9.840185572e-01 -9.840185572e-01 4.30 -8.357451850e-01 -8.357451850e-01 4.32 -6.077860421e-01 -6.077860421e-01 4.34 -5.315602349e-01 -5.315602349e-01 4.36 -5.062832992e-01 -5.062832992e-01 4.38 -4.821291194e-01 -4.821291194e-01 4.40 -4.590491695e-01 -4.590491695e-01 4.42 -4.369933846e-01 -4.369933846e-01 4.44 -4.159107973e-01 -4.159107973e-01 4.46 -3.957501541e-01 -3.957501541e-01 4.48 -3.764604942e-01 -3.764604942e-01 4.50 -3.579916749e-01 -3.579916749e-01 4.52 -3.402948356e-01 -3.402948356e-01 4.54 -3.233227956e-01 -3.233227956e-01 4.56 -3.070303811e-01 -3.070303811e-01 4.58 -2.913746849e-01 -2.913746849e-01 4.60 -2.763152574e-01 -2.763152574e-01 4.62 -2.618142354e-01 -2.618142354e-01 4.64 -2.478364118e-01 -2.478364118e-01 4.66 -2.343492523e-01 -2.343492523e-01 4.68 -2.213228657e-01 -2.213228657e-01 4.70 -2.087299340e-01 -2.087299340e-01 4.72 -1.965456100e-01 -1.965456100e-01 4.74 -1.847473876e-01 -1.847473876e-01 4.76 -1.733149530e-01 -1.733149530e-01 4.78 -1.622300221e-01 -1.622300221e-01 4.80 -1.514761692e-01 -1.514761692e-01 4.82 -1.410386535e-01 -1.410386535e-01 4.84 -1.309042459e-01 -1.309042459e-01 4.86 -1.210610616e-01 -1.210610616e-01 4.88 -1.114983995e-01 -1.114983995e-01 4.90 -1.022065928e-01 -1.022065928e-01 4.92 -9.328342040e-02 -9.328342040e-02 4.94 -8.623530955e-02 -8.623530955e-02 4.96 -8.295046614e-02 -8.295046614e-02 4.98 -6.705357343e-02 -6.705357343e-02 5.00 -5.202671476e-22 -5.328016686e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00