# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ni-Al # implementation = 2025--Sharifi-H--Cr-Ni-Al--LAMMPS--ipr1 # composition = AlCrNi2 # 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 2.988371638e+02 2.988371638e+02 1.00 2.744479722e+02 2.744479722e+02 1.02 2.521157959e+02 2.521157959e+02 1.04 2.316906210e+02 2.316906210e+02 1.06 2.130229880e+02 2.130229880e+02 1.08 1.959677116e+02 1.959677116e+02 1.10 1.803863148e+02 1.803863148e+02 1.12 1.661485159e+02 1.661485159e+02 1.14 1.531330285e+02 1.531330285e+02 1.16 1.412276411e+02 1.412276411e+02 1.18 1.304736946e+02 1.304736946e+02 1.20 1.208613303e+02 1.208613303e+02 1.22 1.121779333e+02 1.121779333e+02 1.24 1.042575776e+02 1.042575776e+02 1.26 9.697225659e+01 9.697225659e+01 1.28 9.022376998e+01 9.022376998e+01 1.30 8.393713068e+01 8.393713068e+01 1.32 7.805523543e+01 7.805523543e+01 1.34 7.253459972e+01 7.253459972e+01 1.36 6.734197242e+01 6.734197242e+01 1.38 6.245167269e+01 6.245167269e+01 1.40 5.784352152e+01 5.784352152e+01 1.42 5.350125387e+01 5.350125387e+01 1.44 4.941131797e+01 4.941131797e+01 1.46 4.556198372e+01 4.556198372e+01 1.48 4.194269598e+01 4.194269598e+01 1.50 3.854362038e+01 3.854362038e+01 1.52 3.535533472e+01 3.535533472e+01 1.54 3.236863179e+01 3.236863179e+01 1.56 2.957440509e+01 2.957440509e+01 1.58 2.696359469e+01 2.696359469e+01 1.60 2.452717532e+01 2.452717532e+01 1.62 2.225617248e+01 2.225617248e+01 1.64 2.014169614e+01 2.014169614e+01 1.66 1.817498388e+01 1.817498388e+01 1.68 1.634744751e+01 1.634744751e+01 1.70 1.465071909e+01 1.465071909e+01 1.72 1.307669350e+01 1.307669350e+01 1.74 1.161756562e+01 1.161756562e+01 1.76 1.026585867e+01 1.026585867e+01 1.78 9.014438130e+00 9.014438130e+00 1.80 7.856521292e+00 7.856521292e+00 1.82 6.785702482e+00 6.785702482e+00 1.84 5.795964006e+00 5.795964006e+00 1.86 4.881677731e+00 4.881677731e+00 1.88 4.037601858e+00 4.037601858e+00 1.90 3.258873728e+00 3.258873728e+00 1.92 2.540999274e+00 2.540999274e+00 1.94 1.879837654e+00 1.879837654e+00 1.96 1.271566279e+00 1.271566279e+00 1.98 7.126489342e-01 7.126489342e-01 2.00 1.998078234e-01 1.998078234e-01 2.02 -2.700235737e-01 -2.700235737e-01 2.04 -6.997207970e-01 -6.997207970e-01 2.06 -1.091972173e+00 -1.091972173e+00 2.08 -1.449296042e+00 -1.449296042e+00 2.10 -1.774055870e+00 -1.774055870e+00 2.12 -2.068469391e+00 -2.068469391e+00 2.14 -2.334617203e+00 -2.334617203e+00 2.16 -2.574450871e+00 -2.574450871e+00 2.18 -2.789799887e+00 -2.789799887e+00 2.20 -2.982378197e+00 -2.982378197e+00 2.22 -3.153792589e+00 -3.153792589e+00 2.24 -3.305549273e+00 -3.305549273e+00 2.26 -3.439059849e+00 -3.439059849e+00 2.28 -3.555646940e+00 -3.555646940e+00 2.30 -3.656549486e+00 -3.656549486e+00 2.32 -3.742927757e+00 -3.742927757e+00 2.34 -3.815868060e+00 -3.815868060e+00 2.36 -3.876387184e+00 -3.876387184e+00 2.38 -3.925442384e+00 -3.925442384e+00 2.40 -3.964122613e+00 -3.964122613e+00 2.42 -3.993643557e+00 -3.993643557e+00 2.44 -4.015090395e+00 -4.015090395e+00 2.46 -4.029417523e+00 -4.029417523e+00 2.48 -4.037466634e+00 -4.037466634e+00 2.50 -4.040008252e+00 -4.040008252e+00 2.52 -4.037735192e+00 -4.037735192e+00 2.54 -4.031252370e+00 -4.031252370e+00 2.56 -4.021086982e+00 -4.021086982e+00 2.58 -4.007697872e+00 -4.007697872e+00 2.60 -3.991483875e+00 -3.991483875e+00 2.62 -3.972791227e+00 -3.972791227e+00 2.64 -3.951920160e+00 -3.951920160e+00 2.66 -3.929130749e+00 -3.929130749e+00 2.68 -3.904648098e+00 -3.904648098e+00 2.70 -3.878666925e+00 -3.878666925e+00 2.72 -3.851355618e+00 -3.851355618e+00 2.74 -3.822859810e+00 -3.822859810e+00 2.76 -3.793305529e+00 -3.793305529e+00 2.78 -3.762801965e+00 -3.762801965e+00 2.80 -3.731443898e+00 -3.731443898e+00 2.82 -3.699313827e+00 -3.699313827e+00 2.84 -3.666483815e+00 -3.666483815e+00 2.86 -3.633017114e+00 -3.633017114e+00 2.88 -3.598969561e+00 -3.598969561e+00 2.90 -3.564390790e+00 -3.564390790e+00 2.92 -3.529325280e+00 -3.529325280e+00 2.94 -3.493813250e+00 -3.493813250e+00 2.96 -3.457891427e+00 -3.457891427e+00 2.98 -3.421593694e+00 -3.421593694e+00 3.00 -3.384951647e+00 -3.384951647e+00 3.02 -3.347995048e+00 -3.347995048e+00 3.04 -3.310752218e+00 -3.310752218e+00 3.06 -3.273250346e+00 -3.273250346e+00 3.08 -3.235515752e+00 -3.235515752e+00 3.10 -3.197574091e+00 -3.197574091e+00 3.12 -3.159450514e+00 -3.159450514e+00 3.14 -3.121169797e+00 -3.121169797e+00 3.16 -3.082756426e+00 -3.082756426e+00 3.18 -3.044234668e+00 -3.044234668e+00 3.20 -3.005628609e+00 -3.005628609e+00 3.22 -2.966962173e+00 -2.966962173e+00 3.24 -2.928259130e+00 -2.928259130e+00 3.26 -2.889543082e+00 -2.889543082e+00 3.28 -2.850837450e+00 -2.850837450e+00 3.30 -2.812165437e+00 -2.812165437e+00 3.32 -2.773549997e+00 -2.773549997e+00 3.34 -2.735013792e+00 -2.735013792e+00 3.36 -2.696579145e+00 -2.696579145e+00 3.38 -2.658267993e+00 -2.658267993e+00 3.40 -2.620101837e+00 -2.620101837e+00 3.42 -2.582101690e+00 -2.582101690e+00 3.44 -2.544288027e+00 -2.544288027e+00 3.46 -2.506680737e+00 -2.506680737e+00 3.48 -2.469299066e+00 -2.469299066e+00 3.50 -2.432161582e+00 -2.432161582e+00 3.52 -2.395286117e+00 -2.395286117e+00 3.54 -2.358689734e+00 -2.358689734e+00 3.56 -2.322388682e+00 -2.322388682e+00 3.58 -2.286398362e+00 -2.286398362e+00 3.60 -2.250733293e+00 -2.250733293e+00 3.62 -2.215407079e+00 -2.215407079e+00 3.64 -2.180432391e+00 -2.180432391e+00 3.66 -2.145820939e+00 -2.145820939e+00 3.68 -2.111583455e+00 -2.111583455e+00 3.70 -2.077729685e+00 -2.077729685e+00 3.72 -2.044268377e+00 -2.044268377e+00 3.74 -2.011207275e+00 -2.011207275e+00 3.76 -1.978553128e+00 -1.978553128e+00 3.78 -1.946311690e+00 -1.946311690e+00 3.80 -1.914487732e+00 -1.914487732e+00 3.82 -1.883085060e+00 -1.883085060e+00 3.84 -1.852106534e+00 -1.852106534e+00 3.86 -1.821554092e+00 -1.821554092e+00 3.88 -1.791428784e+00 -1.791428784e+00 3.90 -1.761730799e+00 -1.761730799e+00 3.92 -1.732459511e+00 -1.732459511e+00 3.94 -1.703613510e+00 -1.703613510e+00 3.96 -1.675190655e+00 -1.675190655e+00 3.98 -1.647188115e+00 -1.647188115e+00 4.00 -1.619602419e+00 -1.619602419e+00 4.02 -1.592429510e+00 -1.592429510e+00 4.04 -1.565664792e+00 -1.565664792e+00 4.06 -1.539303192e+00 -1.539303192e+00 4.08 -1.513339207e+00 -1.513339207e+00 4.10 -1.487766969e+00 -1.487766969e+00 4.12 -1.462580295e+00 -1.462580295e+00 4.14 -1.437772755e+00 -1.437772755e+00 4.16 -1.413337725e+00 -1.413337725e+00 4.18 -1.389268457e+00 -1.389268457e+00 4.20 -1.365558134e+00 -1.365558134e+00 4.22 -1.342199941e+00 -1.342199941e+00 4.24 -1.319187129e+00 -1.319187129e+00 4.26 -1.296508671e+00 -1.296508671e+00 4.28 -1.274069247e+00 -1.274069247e+00 4.30 -1.251623412e+00 -1.251623412e+00 4.32 -1.229112723e+00 -1.229112723e+00 4.34 -1.207514731e+00 -1.207514731e+00 4.36 -1.186470779e+00 -1.186470779e+00 4.38 -1.165730674e+00 -1.165730674e+00 4.40 -1.145290548e+00 -1.145290548e+00 4.42 -1.125147008e+00 -1.125147008e+00 4.44 -1.105297143e+00 -1.105297143e+00 4.46 -1.085738515e+00 -1.085738515e+00 4.48 -1.066469137e+00 -1.066469137e+00 4.50 -1.047487450e+00 -1.047487450e+00 4.52 -1.028792275e+00 -1.028792275e+00 4.54 -1.010382767e+00 -1.010382767e+00 4.56 -9.922583635e-01 -9.922583635e-01 4.58 -9.744187164e-01 -9.744187164e-01 4.60 -9.568636342e-01 -9.568636342e-01 4.62 -9.395930152e-01 -9.395930152e-01 4.64 -9.226067848e-01 -9.226067848e-01 4.66 -9.059048346e-01 -9.059048346e-01 4.68 -8.894869676e-01 -8.894869676e-01 4.70 -8.733528473e-01 -8.733528473e-01 4.72 -8.575019551e-01 -8.575019551e-01 4.74 -8.419335546e-01 -8.419335546e-01 4.76 -8.266466642e-01 -8.266466642e-01 4.78 -8.116400369e-01 -8.116400369e-01 4.80 -7.969121486e-01 -7.969121486e-01 4.82 -7.824611930e-01 -7.824611930e-01 4.84 -7.682850838e-01 -7.682850838e-01 4.86 -7.543814615e-01 -7.543814615e-01 4.88 -7.407477060e-01 -7.407477060e-01 4.90 -7.273809533e-01 -7.273809533e-01 4.92 -7.132268861e-01 -7.132268861e-01 4.94 -6.847312751e-01 -6.847312751e-01 4.96 -6.008257772e-01 -6.008257772e-01 4.98 -3.718074454e-01 -3.718074454e-01 5.00 -3.220339861e-22 -3.217000710e-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