# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Al # implementation = 2025--Sharifi-H--Cu-Ti-Al--LAMMPS--ipr1 # composition = AlCu2Ti # 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 2.763686404e+02 2.763686404e+02 1.00 2.627605504e+02 2.627605504e+02 1.02 2.494777003e+02 2.494777003e+02 1.04 2.365281457e+02 2.365281457e+02 1.06 2.239204519e+02 2.239204519e+02 1.08 2.116643132e+02 2.116643132e+02 1.10 1.997704736e+02 1.997704736e+02 1.12 1.882502901e+02 1.882502901e+02 1.14 1.771151349e+02 1.771151349e+02 1.16 1.663757738e+02 1.663757738e+02 1.18 1.560418023e+02 1.560418023e+02 1.20 1.461211770e+02 1.461211770e+02 1.22 1.366198669e+02 1.366198669e+02 1.24 1.275416200e+02 1.275416200e+02 1.26 1.188878421e+02 1.188878421e+02 1.28 1.106575738e+02 1.106575738e+02 1.30 1.028475448e+02 1.028475448e+02 1.32 9.545229291e+01 9.545229291e+01 1.34 8.846434323e+01 8.846434323e+01 1.36 8.187441467e+01 8.187441467e+01 1.38 7.567164771e+01 7.567164771e+01 1.40 6.984384097e+01 6.984384097e+01 1.42 6.437768961e+01 6.437768961e+01 1.44 5.925901879e+01 5.925901879e+01 1.46 5.447299754e+01 5.447299754e+01 1.48 5.000434692e+01 5.000434692e+01 1.50 4.583754153e+01 4.583754153e+01 1.52 4.195697941e+01 4.195697941e+01 1.54 3.834713214e+01 3.834713214e+01 1.56 3.499267464e+01 3.499267464e+01 1.58 3.187859592e+01 3.187859592e+01 1.60 2.899029253e+01 2.899029253e+01 1.62 2.631363177e+01 2.631363177e+01 1.64 2.383500573e+01 2.383500573e+01 1.66 2.154137932e+01 2.154137932e+01 1.68 1.942032474e+01 1.942032474e+01 1.70 1.746004401e+01 1.746004401e+01 1.72 1.564938097e+01 1.564938097e+01 1.74 1.397782426e+01 1.397782426e+01 1.76 1.243550237e+01 1.243550237e+01 1.78 1.101317344e+01 1.101317344e+01 1.80 9.702206672e+00 9.702206672e+00 1.82 8.494529061e+00 8.494529061e+00 1.84 7.382578668e+00 7.382578668e+00 1.86 6.359279842e+00 6.359279842e+00 1.88 5.418013969e+00 5.418013969e+00 1.90 4.552606388e+00 4.552606388e+00 1.92 3.757311016e+00 3.757311016e+00 1.94 3.026792623e+00 3.026792623e+00 1.96 2.356107571e+00 2.356107571e+00 1.98 1.740683295e+00 1.740683295e+00 2.00 1.176294157e+00 1.176294157e+00 2.02 6.590337695e-01 6.590337695e-01 2.04 1.852987324e-01 1.852987324e-01 2.06 -2.481757962e-01 -2.481757962e-01 2.08 -6.443852919e-01 -6.443852919e-01 2.10 -1.006112339e+00 -1.006112339e+00 2.12 -1.335941551e+00 -1.335941551e+00 2.14 -1.636273198e+00 -1.636273198e+00 2.16 -1.909335930e+00 -1.909335930e+00 2.18 -2.157198602e+00 -2.157198602e+00 2.20 -2.381781327e+00 -2.381781327e+00 2.22 -2.584865797e+00 -2.584865797e+00 2.24 -2.768109152e+00 -2.768109152e+00 2.26 -2.933057908e+00 -2.933057908e+00 2.28 -3.081145543e+00 -3.081145543e+00 2.30 -3.213698902e+00 -3.213698902e+00 2.32 -3.331945867e+00 -3.331945867e+00 2.34 -3.437020385e+00 -3.437020385e+00 2.36 -3.529964742e+00 -3.529964742e+00 2.38 -3.611742238e+00 -3.611742238e+00 2.40 -3.683244360e+00 -3.683244360e+00 2.42 -3.745295948e+00 -3.745295948e+00 2.44 -3.798659990e+00 -3.798659990e+00 2.46 -3.844042094e+00 -3.844042094e+00 2.48 -3.882095158e+00 -3.882095158e+00 2.50 -3.913423128e+00 -3.913423128e+00 2.52 -3.938583982e+00 -3.938583982e+00 2.54 -3.958092897e+00 -3.958092897e+00 2.56 -3.972424602e+00 -3.972424602e+00 2.58 -3.982017003e+00 -3.982017003e+00 2.60 -3.987274244e+00 -3.987274244e+00 2.62 -3.988569185e+00 -3.988569185e+00 2.64 -3.986245699e+00 -3.986245699e+00 2.66 -3.980620818e+00 -3.980620818e+00 2.68 -3.971986711e+00 -3.971986711e+00 2.70 -3.960612539e+00 -3.960612539e+00 2.72 -3.946746162e+00 -3.946746162e+00 2.74 -3.930615735e+00 -3.930615735e+00 2.76 -3.912431183e+00 -3.912431183e+00 2.78 -3.892385577e+00 -3.892385577e+00 2.80 -3.870656413e+00 -3.870656413e+00 2.82 -3.847406796e+00 -3.847406796e+00 2.84 -3.822786546e+00 -3.822786546e+00 2.86 -3.796933228e+00 -3.796933228e+00 2.88 -3.769973111e+00 -3.769973111e+00 2.90 -3.742022057e+00 -3.742022057e+00 2.92 -3.713186366e+00 -3.713186366e+00 2.94 -3.683563552e+00 -3.683563552e+00 2.96 -3.653243083e+00 -3.653243083e+00 2.98 -3.622307073e+00 -3.622307073e+00 3.00 -3.590830935e+00 -3.590830935e+00 3.02 -3.558878230e+00 -3.558878230e+00 3.04 -3.526440199e+00 -3.526440199e+00 3.06 -3.493546533e+00 -3.493546533e+00 3.08 -3.460549916e+00 -3.460549916e+00 3.10 -3.427314561e+00 -3.427314561e+00 3.12 -3.393883762e+00 -3.393883762e+00 3.14 -3.360301675e+00 -3.360301675e+00 3.16 -3.326609839e+00 -3.326609839e+00 3.18 -3.292847507e+00 -3.292847507e+00 3.20 -3.259051896e+00 -3.259051896e+00 3.22 -3.225258370e+00 -3.225258370e+00 3.24 -3.191500506e+00 -3.191500506e+00 3.26 -3.157810084e+00 -3.157810084e+00 3.28 -3.124216948e+00 -3.124216948e+00 3.30 -3.090748799e+00 -3.090748799e+00 3.32 -3.057430899e+00 -3.057430899e+00 3.34 -3.024285754e+00 -3.024285754e+00 3.36 -2.991332798e+00 -2.991332798e+00 3.38 -2.958588144e+00 -2.958588144e+00 3.40 -2.926064435e+00 -2.926064435e+00 3.42 -2.893770847e+00 -2.893770847e+00 3.44 -2.861713248e+00 -2.861713248e+00 3.46 -2.829894531e+00 -2.829894531e+00 3.48 -2.798315079e+00 -2.798315079e+00 3.50 -2.766973332e+00 -2.766973332e+00 3.52 -2.735866398e+00 -2.735866398e+00 3.54 -2.704990657e+00 -2.704990657e+00 3.56 -2.674342301e+00 -2.674342301e+00 3.58 -2.643917771e+00 -2.643917771e+00 3.60 -2.613714071e+00 -2.613714071e+00 3.62 -2.583728951e+00 -2.583728951e+00 3.64 -2.553960961e+00 -2.553960961e+00 3.66 -2.524409417e+00 -2.524409417e+00 3.68 -2.495074287e+00 -2.495074287e+00 3.70 -2.465956042e+00 -2.465956042e+00 3.72 -2.437055500e+00 -2.437055500e+00 3.74 -2.408373678e+00 -2.408373678e+00 3.76 -2.379911673e+00 -2.379911673e+00 3.78 -2.351670576e+00 -2.351670576e+00 3.80 -2.323651415e+00 -2.323651415e+00 3.82 -2.295855118e+00 -2.295855118e+00 3.84 -2.268282507e+00 -2.268282507e+00 3.86 -2.240934286e+00 -2.240934286e+00 3.88 -2.213811051e+00 -2.213811051e+00 3.90 -2.186913296e+00 -2.186913296e+00 3.92 -2.160241420e+00 -2.160241420e+00 3.94 -2.133795732e+00 -2.133795732e+00 3.96 -2.107576464e+00 -2.107576464e+00 3.98 -2.081583771e+00 -2.081583771e+00 4.00 -2.055817744e+00 -2.055817744e+00 4.02 -2.030278408e+00 -2.030278408e+00 4.04 -2.004965730e+00 -2.004965730e+00 4.06 -1.979879625e+00 -1.979879625e+00 4.08 -1.955019956e+00 -1.955019956e+00 4.10 -1.930386537e+00 -1.930386537e+00 4.12 -1.905979141e+00 -1.905979141e+00 4.14 -1.881797495e+00 -1.881797495e+00 4.16 -1.857841289e+00 -1.857841289e+00 4.18 -1.834110172e+00 -1.834110172e+00 4.20 -1.810603759e+00 -1.810603759e+00 4.22 -1.787321628e+00 -1.787321628e+00 4.24 -1.764263322e+00 -1.764263322e+00 4.26 -1.741280244e+00 -1.741280244e+00 4.28 -1.715326576e+00 -1.715326576e+00 4.30 -1.676696242e+00 -1.676696242e+00 4.32 -1.615429229e+00 -1.615429229e+00 4.34 -1.580517112e+00 -1.580517112e+00 4.36 -1.560172112e+00 -1.560172112e+00 4.38 -1.540020128e+00 -1.540020128e+00 4.40 -1.520060848e+00 -1.520060848e+00 4.42 -1.500293936e+00 -1.500293936e+00 4.44 -1.480719031e+00 -1.480719031e+00 4.46 -1.461335748e+00 -1.461335748e+00 4.48 -1.442143676e+00 -1.442143676e+00 4.50 -1.423142379e+00 -1.423142379e+00 4.52 -1.404331394e+00 -1.404331394e+00 4.54 -1.385710232e+00 -1.385710232e+00 4.56 -1.367278379e+00 -1.367278379e+00 4.58 -1.349035294e+00 -1.349035294e+00 4.60 -1.330980409e+00 -1.330980409e+00 4.62 -1.313113129e+00 -1.313113129e+00 4.64 -1.295432833e+00 -1.295432833e+00 4.66 -1.277938875e+00 -1.277938875e+00 4.68 -1.260630580e+00 -1.260630580e+00 4.70 -1.243507248e+00 -1.243507248e+00 4.72 -1.226568154e+00 -1.226568154e+00 4.74 -1.209812546e+00 -1.209812546e+00 4.76 -1.193239647e+00 -1.193239647e+00 4.78 -1.176848653e+00 -1.176848653e+00 4.80 -1.160638739e+00 -1.160638739e+00 4.82 -1.144609051e+00 -1.144609051e+00 4.84 -1.128758715e+00 -1.128758715e+00 4.86 -1.113086830e+00 -1.113086830e+00 4.88 -1.097592475e+00 -1.097592475e+00 4.90 -1.082274703e+00 -1.082274703e+00 4.92 -1.064470663e+00 -1.064470663e+00 4.94 -1.010345997e+00 -1.010345997e+00 4.96 -8.335527690e-01 -8.335527690e-01 4.98 -4.382180209e-01 -4.382180209e-01 5.00 -3.549127264e-22 -3.550583811e-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