# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al-Fe # implementation = 2025--Sharifi-H--Cu-Al-Fe--LAMMPS--ipr1 # composition = Al2CuFe # 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 2.565280970e+02 2.565280970e+02 1.00 2.356554628e+02 2.356554628e+02 1.02 2.168800935e+02 2.168800935e+02 1.04 2.000705200e+02 2.000705200e+02 1.06 1.884729683e+02 1.884729683e+02 1.08 1.818063366e+02 1.818063366e+02 1.10 1.781659859e+02 1.781659859e+02 1.12 1.761794860e+02 1.761794860e+02 1.14 1.748840896e+02 1.748840896e+02 1.16 1.736284373e+02 1.736284373e+02 1.18 1.719950739e+02 1.719950739e+02 1.20 1.697396152e+02 1.697396152e+02 1.22 1.667433037e+02 1.667433037e+02 1.24 1.629763281e+02 1.629763281e+02 1.26 1.584696808e+02 1.584696808e+02 1.28 1.532938201e+02 1.532938201e+02 1.30 1.475427065e+02 1.475427065e+02 1.32 1.413220533e+02 1.413220533e+02 1.34 1.347408757e+02 1.347408757e+02 1.36 1.279055825e+02 1.279055825e+02 1.38 1.209160254e+02 1.209160254e+02 1.40 1.138630289e+02 1.138630289e+02 1.42 1.068270241e+02 1.068270241e+02 1.44 9.987749905e+01 9.987749905e+01 1.46 9.307300920e+01 9.307300920e+01 1.48 8.646161102e+01 8.646161102e+01 1.50 8.008158664e+01 8.008158664e+01 1.52 7.396230200e+01 7.396230200e+01 1.54 6.812514819e+01 6.812514819e+01 1.56 6.258450777e+01 6.258450777e+01 1.58 5.734867852e+01 5.734867852e+01 1.60 5.242078225e+01 5.242078225e+01 1.62 4.779960369e+01 4.779960369e+01 1.64 4.348036090e+01 4.348036090e+01 1.66 3.945541969e+01 3.945541969e+01 1.68 3.571492541e+01 3.571492541e+01 1.70 3.224735501e+01 3.224735501e+01 1.72 2.903999273e+01 2.903999273e+01 1.74 2.607933474e+01 2.607933474e+01 1.76 2.335142910e+01 2.335142910e+01 1.78 2.084215684e+01 2.084215684e+01 1.80 1.853746113e+01 1.853746113e+01 1.82 1.642353116e+01 1.642353116e+01 1.84 1.448694563e+01 1.448694563e+01 1.86 1.271478167e+01 1.271478167e+01 1.88 1.109469444e+01 1.109469444e+01 1.90 9.614972033e+00 9.614972033e+00 1.92 8.264569754e+00 8.264569754e+00 1.94 7.033127322e+00 7.033127322e+00 1.96 5.910970795e+00 5.910970795e+00 1.98 4.889098350e+00 4.889098350e+00 2.00 3.959161924e+00 3.959161924e+00 2.02 3.113445600e+00 3.113445600e+00 2.04 2.344860822e+00 2.344860822e+00 2.06 1.647069281e+00 1.647069281e+00 2.08 1.014322045e+00 1.014322045e+00 2.10 4.413185596e-01 4.413185596e-01 2.12 -7.684136237e-02 -7.684136237e-02 2.14 -5.446803917e-01 -5.446803917e-01 2.16 -9.663700787e-01 -9.663700787e-01 2.18 -1.345757136e+00 -1.345757136e+00 2.20 -1.686387848e+00 -1.686387848e+00 2.22 -1.991530657e+00 -1.991530657e+00 2.24 -2.264197038e+00 -2.264197038e+00 2.26 -2.507160910e+00 -2.507160910e+00 2.28 -2.722976553e+00 -2.722976553e+00 2.30 -2.913995217e+00 -2.913995217e+00 2.32 -3.082380533e+00 -3.082380533e+00 2.34 -3.230122749e+00 -3.230122749e+00 2.36 -3.359051933e+00 -3.359051933e+00 2.38 -3.470850211e+00 -3.470850211e+00 2.40 -3.567063074e+00 -3.567063074e+00 2.42 -3.649109870e+00 -3.649109870e+00 2.44 -3.718293517e+00 -3.718293517e+00 2.46 -3.775809500e+00 -3.775809500e+00 2.48 -3.822754730e+00 -3.822754730e+00 2.50 -3.860149396e+00 -3.860149396e+00 2.52 -3.888981898e+00 -3.888981898e+00 2.54 -3.910164499e+00 -3.910164499e+00 2.56 -3.924524963e+00 -3.924524963e+00 2.58 -3.932813681e+00 -3.932813681e+00 2.60 -3.935710240e+00 -3.935710240e+00 2.62 -3.933829451e+00 -3.933829451e+00 2.64 -3.927726912e+00 -3.927726912e+00 2.66 -3.917904128e+00 -3.917904128e+00 2.68 -3.904813216e+00 -3.904813216e+00 2.70 -3.888861233e+00 -3.888861233e+00 2.72 -3.870414165e+00 -3.870414165e+00 2.74 -3.849800575e+00 -3.849800575e+00 2.76 -3.827314974e+00 -3.827314974e+00 2.78 -3.803220900e+00 -3.803220900e+00 2.80 -3.777753757e+00 -3.777753757e+00 2.82 -3.751123410e+00 -3.751123410e+00 2.84 -3.723516568e+00 -3.723516568e+00 2.86 -3.695098969e+00 -3.695098969e+00 2.88 -3.666017379e+00 -3.666017379e+00 2.90 -3.636401425e+00 -3.636401425e+00 2.92 -3.606365263e+00 -3.606365263e+00 2.94 -3.576009118e+00 -3.576009118e+00 2.96 -3.545420673e+00 -3.545420673e+00 2.98 -3.514676351e+00 -3.514676351e+00 3.00 -3.483842474e+00 -3.483842474e+00 3.02 -3.452958936e+00 -3.452958936e+00 3.04 -3.421865309e+00 -3.421865309e+00 3.06 -3.390530104e+00 -3.390530104e+00 3.08 -3.359895709e+00 -3.359895709e+00 3.10 -3.329405176e+00 -3.329405176e+00 3.12 -3.299070928e+00 -3.299070928e+00 3.14 -3.268912909e+00 -3.268912909e+00 3.16 -3.238947199e+00 -3.238947199e+00 3.18 -3.209186496e+00 -3.209186496e+00 3.20 -3.179640556e+00 -3.179640556e+00 3.22 -3.150316583e+00 -3.150316583e+00 3.24 -3.121219588e+00 -3.121219588e+00 3.26 -3.092352706e+00 -3.092352706e+00 3.28 -3.063717477e+00 -3.063717477e+00 3.30 -3.035314104e+00 -3.035314104e+00 3.32 -3.007141681e+00 -3.007141681e+00 3.34 -2.979198390e+00 -2.979198390e+00 3.36 -2.951481686e+00 -2.951481686e+00 3.38 -2.923988453e+00 -2.923988453e+00 3.40 -2.896715144e+00 -2.896715144e+00 3.42 -2.869657908e+00 -2.869657908e+00 3.44 -2.842812695e+00 -2.842812695e+00 3.46 -2.816175356e+00 -2.816175356e+00 3.48 -2.789741722e+00 -2.789741722e+00 3.50 -2.763507678e+00 -2.763507678e+00 3.52 -2.737469226e+00 -2.737469226e+00 3.54 -2.711622541e+00 -2.711622541e+00 3.56 -2.685964011e+00 -2.685964011e+00 3.58 -2.660490286e+00 -2.660490286e+00 3.60 -2.635198301e+00 -2.635198301e+00 3.62 -2.610085309e+00 -2.610085309e+00 3.64 -2.585148902e+00 -2.585148902e+00 3.66 -2.560387026e+00 -2.560387026e+00 3.68 -2.535797991e+00 -2.535797991e+00 3.70 -2.511380485e+00 -2.511380485e+00 3.72 -2.487133566e+00 -2.487133566e+00 3.74 -2.463056670e+00 -2.463056670e+00 3.76 -2.439149595e+00 -2.439149595e+00 3.78 -2.415412490e+00 -2.415412490e+00 3.80 -2.391845840e+00 -2.391845840e+00 3.82 -2.368450436e+00 -2.368450436e+00 3.84 -2.345227348e+00 -2.345227348e+00 3.86 -2.322177884e+00 -2.322177884e+00 3.88 -2.299303549e+00 -2.299303549e+00 3.90 -2.276605992e+00 -2.276605992e+00 3.92 -2.254086946e+00 -2.254086946e+00 3.94 -2.231748167e+00 -2.231748167e+00 3.96 -2.209591362e+00 -2.209591362e+00 3.98 -2.187618113e+00 -2.187618113e+00 4.00 -2.165829797e+00 -2.165829797e+00 4.02 -2.144227509e+00 -2.144227509e+00 4.04 -2.122811976e+00 -2.122811976e+00 4.06 -2.101583479e+00 -2.101583479e+00 4.08 -2.080541779e+00 -2.080541779e+00 4.10 -2.059686052e+00 -2.059686052e+00 4.12 -2.039014828e+00 -2.039014828e+00 4.14 -2.018525948e+00 -2.018525948e+00 4.16 -1.998216538e+00 -1.998216538e+00 4.18 -1.978082997e+00 -1.978082997e+00 4.20 -1.958121004e+00 -1.958121004e+00 4.22 -1.938325548e+00 -1.938325548e+00 4.24 -1.918690978e+00 -1.918690978e+00 4.26 -1.898958101e+00 -1.898958101e+00 4.28 -1.874054812e+00 -1.874054812e+00 4.30 -1.826364714e+00 -1.826364714e+00 4.32 -1.706911860e+00 -1.706911860e+00 4.34 -1.641887496e+00 -1.641887496e+00 4.36 -1.624480035e+00 -1.624480035e+00 4.38 -1.607124412e+00 -1.607124412e+00 4.40 -1.589824237e+00 -1.589824237e+00 4.42 -1.572583046e+00 -1.572583046e+00 4.44 -1.555404294e+00 -1.555404294e+00 4.46 -1.538291360e+00 -1.538291360e+00 4.48 -1.521247539e+00 -1.521247539e+00 4.50 -1.504276045e+00 -1.504276045e+00 4.52 -1.487380005e+00 -1.487380005e+00 4.54 -1.470562461e+00 -1.470562461e+00 4.56 -1.453826367e+00 -1.453826367e+00 4.58 -1.437174587e+00 -1.437174587e+00 4.60 -1.420609895e+00 -1.420609895e+00 4.62 -1.404134975e+00 -1.404134975e+00 4.64 -1.387752419e+00 -1.387752419e+00 4.66 -1.371464725e+00 -1.371464725e+00 4.68 -1.355274300e+00 -1.355274300e+00 4.70 -1.339183459e+00 -1.339183459e+00 4.72 -1.323194424e+00 -1.323194424e+00 4.74 -1.307309324e+00 -1.307309324e+00 4.76 -1.291530196e+00 -1.291530196e+00 4.78 -1.275858986e+00 -1.275858986e+00 4.80 -1.260297550e+00 -1.260297550e+00 4.82 -1.244847653e+00 -1.244847653e+00 4.84 -1.229510970e+00 -1.229510970e+00 4.86 -1.214289088e+00 -1.214289088e+00 4.88 -1.199183508e+00 -1.199183508e+00 4.90 -1.184195642e+00 -1.184195642e+00 4.92 -1.166825217e+00 -1.166825217e+00 4.94 -1.115016560e+00 -1.115016560e+00 4.96 -9.426771076e-01 -9.426771076e-01 4.98 -5.282949781e-01 -5.282949781e-01 5.00 -4.979084422e-22 -4.979646124e-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