# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrFeNi2 # 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 2024-11-27 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 4.879919745e+03 4.879919745e+03 1.00 4.433606637e+03 4.433606637e+03 1.02 4.031599055e+03 4.031599055e+03 1.04 3.669670696e+03 3.669670696e+03 1.06 3.342420120e+03 3.342420120e+03 1.08 3.044942772e+03 3.044942772e+03 1.10 2.773130794e+03 2.773130794e+03 1.12 2.523055026e+03 2.523055026e+03 1.14 2.292283853e+03 2.292283853e+03 1.16 2.078457784e+03 2.078457784e+03 1.18 1.879177602e+03 1.879177602e+03 1.20 1.692421026e+03 1.692421026e+03 1.22 1.516945789e+03 1.516945789e+03 1.24 1.351789997e+03 1.351789997e+03 1.26 1.196034636e+03 1.196034636e+03 1.28 1.048833274e+03 1.048833274e+03 1.30 9.094679243e+02 9.094679243e+02 1.32 7.807656586e+02 7.807656586e+02 1.34 6.710312581e+02 6.710312581e+02 1.36 5.779130222e+02 5.779130222e+02 1.38 4.986809344e+02 4.986809344e+02 1.40 4.310044554e+02 4.310044554e+02 1.42 3.731199306e+02 3.731199306e+02 1.44 3.235875910e+02 3.235875910e+02 1.46 2.811779025e+02 2.811779025e+02 1.48 2.448399244e+02 2.448399244e+02 1.50 2.136727454e+02 2.136727454e+02 1.52 1.869052362e+02 1.869052362e+02 1.54 1.638787847e+02 1.638787847e+02 1.56 1.440459653e+02 1.440459653e+02 1.58 1.269425382e+02 1.269425382e+02 1.60 1.121696881e+02 1.121696881e+02 1.62 9.938844022e+01 9.938844022e+01 1.64 8.830882921e+01 8.830882921e+01 1.66 7.867469812e+01 7.867469812e+01 1.68 7.026116017e+01 7.026116017e+01 1.70 6.287489054e+01 6.287489054e+01 1.72 5.634973215e+01 5.634973215e+01 1.74 5.054327318e+01 5.054327318e+01 1.76 4.533535861e+01 4.533535861e+01 1.78 4.062316970e+01 4.062316970e+01 1.80 3.631676498e+01 3.631676498e+01 1.82 3.234125525e+01 3.234125525e+01 1.84 2.864703246e+01 2.864703246e+01 1.86 2.520695605e+01 2.520695605e+01 1.88 2.200238492e+01 2.200238492e+01 1.90 1.901873267e+01 1.901873267e+01 1.92 1.624349922e+01 1.624349922e+01 1.94 1.366727891e+01 1.366727891e+01 1.96 1.128316459e+01 1.128316459e+01 1.98 9.087737958e+00 9.087737958e+00 2.00 7.079845924e+00 7.079845924e+00 2.02 5.257560915e+00 5.257560915e+00 2.04 3.621620384e+00 3.621620384e+00 2.06 2.173914214e+00 2.173914214e+00 2.08 9.155099402e-01 9.155099402e-01 2.10 -1.532702504e-01 -1.532702504e-01 2.12 -1.034547887e+00 -1.034547887e+00 2.14 -1.737905336e+00 -1.737905336e+00 2.16 -2.275351283e+00 -2.275351283e+00 2.18 -2.669571870e+00 -2.669571870e+00 2.20 -2.950222816e+00 -2.950222816e+00 2.22 -3.145732553e+00 -3.145732553e+00 2.24 -3.284349320e+00 -3.284349320e+00 2.26 -3.392662726e+00 -3.392662726e+00 2.28 -3.487492330e+00 -3.487492330e+00 2.30 -3.579060696e+00 -3.579060696e+00 2.32 -3.668133816e+00 -3.668133816e+00 2.34 -3.753123856e+00 -3.753123856e+00 2.36 -3.832270455e+00 -3.832270455e+00 2.38 -3.903470034e+00 -3.903470034e+00 2.40 -3.964384082e+00 -3.964384082e+00 2.42 -4.013209140e+00 -4.013209140e+00 2.44 -4.050542181e+00 -4.050542181e+00 2.46 -4.077561616e+00 -4.077561616e+00 2.48 -4.095422981e+00 -4.095422981e+00 2.50 -4.105262048e+00 -4.105262048e+00 2.52 -4.108110650e+00 -4.108110650e+00 2.54 -4.104742721e+00 -4.104742721e+00 2.56 -4.095942138e+00 -4.095942138e+00 2.58 -4.082361507e+00 -4.082361507e+00 2.60 -4.064564955e+00 -4.064564955e+00 2.62 -4.043219040e+00 -4.043219040e+00 2.64 -4.018894818e+00 -4.018894818e+00 2.66 -3.991765688e+00 -3.991765688e+00 2.68 -3.961957162e+00 -3.961957162e+00 2.70 -3.929593982e+00 -3.929593982e+00 2.72 -3.894800113e+00 -3.894800113e+00 2.74 -3.857701629e+00 -3.857701629e+00 2.76 -3.818426008e+00 -3.818426008e+00 2.78 -3.777100503e+00 -3.777100503e+00 2.80 -3.733852231e+00 -3.733852231e+00 2.82 -3.688836900e+00 -3.688836900e+00 2.84 -3.642324794e+00 -3.642324794e+00 2.86 -3.594614799e+00 -3.594614799e+00 2.88 -3.545983667e+00 -3.545983667e+00 2.90 -3.496644893e+00 -3.496644893e+00 2.92 -3.446788811e+00 -3.446788811e+00 2.94 -3.396613902e+00 -3.396613902e+00 2.96 -3.346350862e+00 -3.346350862e+00 2.98 -3.296230159e+00 -3.296230159e+00 3.00 -3.246474817e+00 -3.246474817e+00 3.02 -3.197241665e+00 -3.197241665e+00 3.04 -3.148649437e+00 -3.148649437e+00 3.06 -3.100815266e+00 -3.100815266e+00 3.08 -3.053819212e+00 -3.053819212e+00 3.10 -3.007596948e+00 -3.007596948e+00 3.12 -2.962046637e+00 -2.962046637e+00 3.14 -2.917067752e+00 -2.917067752e+00 3.16 -2.872579178e+00 -2.872579178e+00 3.18 -2.828506960e+00 -2.828506960e+00 3.20 -2.784798629e+00 -2.784798629e+00 3.22 -2.741431709e+00 -2.741431709e+00 3.24 -2.698381925e+00 -2.698381925e+00 3.26 -2.655551403e+00 -2.655551403e+00 3.28 -2.612777319e+00 -2.612777319e+00 3.30 -2.569894587e+00 -2.569894587e+00 3.32 -2.526738042e+00 -2.526738042e+00 3.34 -2.483138236e+00 -2.483138236e+00 3.36 -2.438916019e+00 -2.438916019e+00 3.38 -2.393935669e+00 -2.393935669e+00 3.40 -2.348172558e+00 -2.348172558e+00 3.42 -2.301619723e+00 -2.301619723e+00 3.44 -2.254269756e+00 -2.254269756e+00 3.46 -2.206114739e+00 -2.206114739e+00 3.48 -2.157146162e+00 -2.157146162e+00 3.50 -2.107354849e+00 -2.107354849e+00 3.52 -2.056730863e+00 -2.056730863e+00 3.54 -2.005263416e+00 -2.005263416e+00 3.56 -1.952941780e+00 -1.952941780e+00 3.58 -1.899782310e+00 -1.899782310e+00 3.60 -1.845872671e+00 -1.845872671e+00 3.62 -1.791465570e+00 -1.791465570e+00 3.64 -1.736854599e+00 -1.736854599e+00 3.66 -1.682333328e+00 -1.682333328e+00 3.68 -1.628195266e+00 -1.628195266e+00 3.70 -1.574733807e+00 -1.574733807e+00 3.72 -1.522242149e+00 -1.522242149e+00 3.74 -1.471007823e+00 -1.471007823e+00 3.76 -1.421238898e+00 -1.421238898e+00 3.78 -1.373078163e+00 -1.373078163e+00 3.80 -1.326665929e+00 -1.326665929e+00 3.82 -1.282141836e+00 -1.282141836e+00 3.84 -1.239644761e+00 -1.239644761e+00 3.86 -1.199268900e+00 -1.199268900e+00 3.88 -1.160932573e+00 -1.160932573e+00 3.90 -1.124509069e+00 -1.124509069e+00 3.92 -1.089870124e+00 -1.089870124e+00 3.94 -1.056885694e+00 -1.056885694e+00 3.96 -1.025423673e+00 -1.025423673e+00 3.98 -9.953495940e-01 -9.953495940e-01 4.00 -9.665262754e-01 -9.665262754e-01 4.02 -9.388134563e-01 -9.388134563e-01 4.04 -9.120674380e-01 -9.120674380e-01 4.06 -8.861405902e-01 -8.861405902e-01 4.08 -8.608806571e-01 -8.608806571e-01 4.10 -8.361302905e-01 -8.361302905e-01 4.12 -8.117552360e-01 -8.117552360e-01 4.14 -7.877301438e-01 -7.877301438e-01 4.16 -7.640580818e-01 -7.640580818e-01 4.18 -7.407422552e-01 -7.407422552e-01 4.20 -7.177834521e-01 -7.177834521e-01 4.22 -6.951850725e-01 -6.951850725e-01 4.24 -6.729451185e-01 -6.729451185e-01 4.26 -6.510654776e-01 -6.510654776e-01 4.28 -6.295444087e-01 -6.295444087e-01 4.30 -6.083740418e-01 -6.083740418e-01 4.32 -5.875621705e-01 -5.875621705e-01 4.34 -5.670832680e-01 -5.670832680e-01 4.36 -5.469321746e-01 -5.469321746e-01 4.38 -5.271247046e-01 -5.271247046e-01 4.40 -5.075187618e-01 -5.075187618e-01 4.42 -4.879763478e-01 -4.879763478e-01 4.44 -4.688259423e-01 -4.688259423e-01 4.46 -4.502946804e-01 -4.502946804e-01 4.48 -4.325539779e-01 -4.325539779e-01 4.50 -4.158115159e-01 -4.158115159e-01 4.52 -3.993157279e-01 -3.993157279e-01 4.54 -3.823906321e-01 -3.823906321e-01 4.56 -3.646084959e-01 -3.646084959e-01 4.58 -3.458088333e-01 -3.458088333e-01 4.60 -3.258866625e-01 -3.258866625e-01 4.62 -3.046762223e-01 -3.046762223e-01 4.64 -2.830393166e-01 -2.830393166e-01 4.66 -2.619648629e-01 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1.770523369e-11 1.770523369e-11 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 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