# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Al # implementation = 2025--Sharifi-H--Cr-Ti-Al--LAMMPS--ipr1 # composition = AlCrTi2 # 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 2.916178499e+02 2.916178499e+02 1.00 2.782049033e+02 2.782049033e+02 1.02 2.654173731e+02 2.654173731e+02 1.04 2.542378835e+02 2.542378835e+02 1.06 2.442502447e+02 2.442502447e+02 1.08 2.349638409e+02 2.349638409e+02 1.10 2.260489980e+02 2.260489980e+02 1.12 2.172955456e+02 2.172955456e+02 1.14 2.085803714e+02 2.085803714e+02 1.16 1.998424572e+02 1.998424572e+02 1.18 1.910638575e+02 1.910638575e+02 1.20 1.822553339e+02 1.822553339e+02 1.22 1.734456389e+02 1.734456389e+02 1.24 1.646736487e+02 1.646736487e+02 1.26 1.559826936e+02 1.559826936e+02 1.28 1.474165814e+02 1.474165814e+02 1.30 1.390169096e+02 1.390169096e+02 1.32 1.308213462e+02 1.308213462e+02 1.34 1.228626346e+02 1.228626346e+02 1.36 1.151681231e+02 1.151681231e+02 1.38 1.077596703e+02 1.077596703e+02 1.40 1.006538099e+02 1.006538099e+02 1.42 9.386208830e+01 9.386208830e+01 1.44 8.739151039e+01 8.739151039e+01 1.46 8.124503905e+01 8.124503905e+01 1.48 7.542211767e+01 7.542211767e+01 1.50 6.991918886e+01 6.991918886e+01 1.52 6.473019133e+01 6.473019133e+01 1.54 5.984702318e+01 5.984702318e+01 1.56 5.525996247e+01 5.525996247e+01 1.58 5.095804775e+01 5.095804775e+01 1.60 4.692941533e+01 4.692941533e+01 1.62 4.316159067e+01 4.316159067e+01 1.64 3.964173837e+01 3.964173837e+01 1.66 3.635687364e+01 3.635687364e+01 1.68 3.329403825e+01 3.329403825e+01 1.70 3.044044465e+01 3.044044465e+01 1.72 2.778359180e+01 2.778359180e+01 1.74 2.531135595e+01 2.531135595e+01 1.76 2.301205891e+01 2.301205891e+01 1.78 2.087451500e+01 2.087451500e+01 1.80 1.888806607e+01 1.888806607e+01 1.82 1.704260078e+01 1.704260078e+01 1.84 1.532856353e+01 1.532856353e+01 1.86 1.373695585e+01 1.373695585e+01 1.88 1.225933068e+01 1.225933068e+01 1.90 1.088778104e+01 1.088778104e+01 1.92 9.614924185e+00 9.614924185e+00 1.94 8.433882391e+00 8.433882391e+00 1.96 7.338261437e+00 7.338261437e+00 1.98 6.322127378e+00 6.322127378e+00 2.00 5.379982329e+00 5.379982329e+00 2.02 4.506737422e+00 4.506737422e+00 2.04 3.697680263e+00 3.697680263e+00 2.06 2.948445468e+00 2.948445468e+00 2.08 2.254987561e+00 2.254987561e+00 2.10 1.613633959e+00 1.613633959e+00 2.12 1.020994422e+00 1.020994422e+00 2.14 4.738915938e-01 4.738915938e-01 2.16 -3.065257355e-02 -3.065257355e-02 2.18 -4.954291540e-01 -4.954291540e-01 2.20 -9.230538373e-01 -9.230538373e-01 2.22 -1.315977795e+00 -1.315977795e+00 2.24 -1.676497859e+00 -1.676497859e+00 2.26 -2.006766092e+00 -2.006766092e+00 2.28 -2.308799266e+00 -2.308799266e+00 2.30 -2.584488615e+00 -2.584488615e+00 2.32 -2.835605899e+00 -2.835605899e+00 2.34 -3.063810308e+00 -3.063810308e+00 2.36 -3.270655459e+00 -3.270655459e+00 2.38 -3.457595969e+00 -3.457595969e+00 2.40 -3.625993603e+00 -3.625993603e+00 2.42 -3.777123054e+00 -3.777123054e+00 2.44 -3.912177354e+00 -3.912177354e+00 2.46 -4.032272942e+00 -4.032272942e+00 2.48 -4.138454421e+00 -4.138454421e+00 2.50 -4.231699018e+00 -4.231699018e+00 2.52 -4.312920756e+00 -4.312920756e+00 2.54 -4.382974124e+00 -4.382974124e+00 2.56 -4.442665173e+00 -4.442665173e+00 2.58 -4.492757049e+00 -4.492757049e+00 2.60 -4.533961915e+00 -4.533961915e+00 2.62 -4.566943639e+00 -4.566943639e+00 2.64 -4.592320920e+00 -4.592320920e+00 2.66 -4.610670217e+00 -4.610670217e+00 2.68 -4.622528522e+00 -4.622528522e+00 2.70 -4.628390242e+00 -4.628390242e+00 2.72 -4.628700689e+00 -4.628700689e+00 2.74 -4.623873483e+00 -4.623873483e+00 2.76 -4.614295415e+00 -4.614295415e+00 2.78 -4.600328170e+00 -4.600328170e+00 2.80 -4.582309910e+00 -4.582309910e+00 2.82 -4.560556719e+00 -4.560556719e+00 2.84 -4.535363925e+00 -4.535363925e+00 2.86 -4.507007288e+00 -4.507007288e+00 2.88 -4.475744112e+00 -4.475744112e+00 2.90 -4.441814265e+00 -4.441814265e+00 2.92 -4.405441155e+00 -4.405441155e+00 2.94 -4.366832657e+00 -4.366832657e+00 2.96 -4.326182013e+00 -4.326182013e+00 2.98 -4.283668703e+00 -4.283668703e+00 3.00 -4.239459283e+00 -4.239459283e+00 3.02 -4.193708185e+00 -4.193708185e+00 3.04 -4.146558482e+00 -4.146558482e+00 3.06 -4.098142600e+00 -4.098142600e+00 3.08 -4.048582987e+00 -4.048582987e+00 3.10 -3.997992733e+00 -3.997992733e+00 3.12 -3.946476155e+00 -3.946476155e+00 3.14 -3.894129333e+00 -3.894129333e+00 3.16 -3.841040630e+00 -3.841040630e+00 3.18 -3.787291166e+00 -3.787291166e+00 3.20 -3.732955283e+00 -3.732955283e+00 3.22 -3.678100977e+00 -3.678100977e+00 3.24 -3.622790321e+00 -3.622790321e+00 3.26 -3.567079872e+00 -3.567079872e+00 3.28 -3.511021063e+00 -3.511021063e+00 3.30 -3.454660604e+00 -3.454660604e+00 3.32 -3.398040869e+00 -3.398040869e+00 3.34 -3.341200310e+00 -3.341200310e+00 3.36 -3.284173875e+00 -3.284173875e+00 3.38 -3.226993460e+00 -3.226993460e+00 3.40 -3.169688394e+00 -3.169688394e+00 3.42 -3.112285969e+00 -3.112285969e+00 3.44 -3.054812021e+00 -3.054812021e+00 3.46 -2.997291565e+00 -2.997291565e+00 3.48 -2.939749488e+00 -2.939749488e+00 3.50 -2.882211298e+00 -2.882211298e+00 3.52 -2.824703933e+00 -2.824703933e+00 3.54 -2.767256595e+00 -2.767256595e+00 3.56 -2.709901621e+00 -2.709901621e+00 3.58 -2.652675344e+00 -2.652675344e+00 3.60 -2.595618921e+00 -2.595618921e+00 3.62 -2.538779070e+00 -2.538779070e+00 3.64 -2.482208682e+00 -2.482208682e+00 3.66 -2.425967210e+00 -2.425967210e+00 3.68 -2.370120783e+00 -2.370120783e+00 3.70 -2.314741957e+00 -2.314741957e+00 3.72 -2.259909022e+00 -2.259909022e+00 3.74 -2.205704807e+00 -2.205704807e+00 3.76 -2.152214941e+00 -2.152214941e+00 3.78 -2.099525573e+00 -2.099525573e+00 3.80 -2.047720596e+00 -2.047720596e+00 3.82 -1.996878495e+00 -1.996878495e+00 3.84 -1.947068971e+00 -1.947068971e+00 3.86 -1.898349585e+00 -1.898349585e+00 3.88 -1.850762671e+00 -1.850762671e+00 3.90 -1.804332796e+00 -1.804332796e+00 3.92 -1.759065013e+00 -1.759065013e+00 3.94 -1.714944114e+00 -1.714944114e+00 3.96 -1.671934998e+00 -1.671934998e+00 3.98 -1.629984155e+00 -1.629984155e+00 4.00 -1.589022195e+00 -1.589022195e+00 4.02 -1.548967211e+00 -1.548967211e+00 4.04 -1.509728735e+00 -1.509728735e+00 4.06 -1.471211951e+00 -1.471211951e+00 4.08 -1.433321881e+00 -1.433321881e+00 4.10 -1.395967237e+00 -1.395967237e+00 4.12 -1.359063710e+00 -1.359063710e+00 4.14 -1.322536535e+00 -1.322536535e+00 4.16 -1.286322264e+00 -1.286322264e+00 4.18 -1.250369733e+00 -1.250369733e+00 4.20 -1.214640310e+00 -1.214640310e+00 4.22 -1.179107540e+00 -1.179107540e+00 4.24 -1.143756356e+00 -1.143756356e+00 4.26 -1.107397941e+00 -1.107397941e+00 4.28 -1.045171688e+00 -1.045171688e+00 4.30 -8.812318446e-01 -8.812318446e-01 4.32 -5.750372130e-01 -5.750372130e-01 4.34 -4.630640783e-01 -4.630640783e-01 4.36 -4.349201661e-01 -4.349201661e-01 4.38 -4.077187989e-01 -4.077187989e-01 4.40 -3.814900175e-01 -3.814900175e-01 4.42 -3.562580607e-01 -3.562580607e-01 4.44 -3.320408590e-01 -3.320408590e-01 4.46 -3.088497214e-01 -3.088497214e-01 4.48 -2.866891998e-01 -2.866891998e-01 4.50 -2.655571127e-01 -2.655571127e-01 4.52 -2.454447146e-01 -2.454447146e-01 4.54 -2.263369982e-01 -2.263369982e-01 4.56 -2.082131118e-01 -2.082131118e-01 4.58 -1.910468766e-01 -1.910468766e-01 4.60 -1.748073857e-01 -1.748073857e-01 4.62 -1.594596635e-01 -1.594596635e-01 4.64 -1.449653660e-01 -1.449653660e-01 4.66 -1.312835023e-01 -1.312835023e-01 4.68 -1.183711566e-01 -1.183711566e-01 4.70 -1.061841928e-01 -1.061841928e-01 4.72 -9.467792762e-02 -9.467792762e-02 4.74 -8.380775496e-02 -8.380775496e-02 4.76 -7.352971399e-02 -7.352971399e-02 4.78 -6.380099011e-02 -6.380099011e-02 4.80 -5.458034414e-02 -5.458034414e-02 4.82 -4.582846642e-02 -4.582846642e-02 4.84 -3.750825527e-02 -3.750825527e-02 4.86 -2.958502133e-02 -2.958502133e-02 4.88 -2.202662145e-02 -2.202662145e-02 4.90 -1.480352707e-02 -1.480352707e-02 4.92 -8.100693603e-03 -8.100693603e-03 4.94 -4.767671908e-03 -4.767671908e-03 4.96 -1.103877741e-02 -1.103877741e-02 4.98 -2.153490215e-02 -2.153490215e-02 5.00 -4.261029812e-22 -4.120104701e-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