# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Mn # implementation = 2025--Sharifi-H--Cu-Ti-Mn--LAMMPS--ipr1 # composition = Cu2MnTi # 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 9.617392420e+02 9.617392420e+02 1.00 8.796680056e+02 8.796680056e+02 1.02 8.017274157e+02 8.017274157e+02 1.04 7.288412912e+02 7.288412912e+02 1.06 6.614286891e+02 6.614286891e+02 1.08 5.995728112e+02 5.995728112e+02 1.10 5.431408728e+02 5.431408728e+02 1.12 4.918681230e+02 4.918681230e+02 1.14 4.454159458e+02 4.454159458e+02 1.16 4.034113226e+02 4.034113226e+02 1.18 3.654729632e+02 3.654729632e+02 1.20 3.312280374e+02 3.312280374e+02 1.22 3.003223343e+02 3.003223343e+02 1.24 2.724258978e+02 2.724258978e+02 1.26 2.472356132e+02 2.472356132e+02 1.28 2.244757825e+02 2.244757825e+02 1.30 2.038973959e+02 2.038973959e+02 1.32 1.852766512e+02 1.852766512e+02 1.34 1.684131247e+02 1.684131247e+02 1.36 1.531277542e+02 1.531277542e+02 1.38 1.392607862e+02 1.392607862e+02 1.40 1.266697893e+02 1.266697893e+02 1.42 1.152277891e+02 1.152277891e+02 1.44 1.048215516e+02 1.048215516e+02 1.46 9.535002891e+01 9.535002891e+01 1.48 8.672296550e+01 8.672296550e+01 1.50 7.885965803e+01 7.885965803e+01 1.52 7.168785851e+01 7.168785851e+01 1.54 6.514280729e+01 6.514280729e+01 1.56 5.916638269e+01 5.916638269e+01 1.58 5.370635421e+01 5.370635421e+01 1.60 4.871572568e+01 4.871572568e+01 1.62 4.415216094e+01 4.415216094e+01 1.64 3.997747976e+01 3.997747976e+01 1.66 3.615721316e+01 3.615721316e+01 1.68 3.266021186e+01 3.266021186e+01 1.70 2.945830082e+01 2.945830082e+01 1.72 2.652596388e+01 2.652596388e+01 1.74 2.384004692e+01 2.384004692e+01 1.76 2.137952525e+01 2.137952525e+01 1.78 1.912533502e+01 1.912533502e+01 1.80 1.706016429e+01 1.706016429e+01 1.82 1.516823683e+01 1.516823683e+01 1.84 1.343516114e+01 1.343516114e+01 1.86 1.184779447e+01 1.184779447e+01 1.88 1.039410420e+01 1.039410420e+01 1.90 9.063076391e+00 9.063076391e+00 1.92 7.844632817e+00 7.844632817e+00 1.94 6.729552540e+00 6.729552540e+00 1.96 5.709381457e+00 5.709381457e+00 1.98 4.776353793e+00 4.776353793e+00 2.00 3.923339426e+00 3.923339426e+00 2.02 3.143792062e+00 3.143792062e+00 2.04 2.431702307e+00 2.431702307e+00 2.06 1.781554640e+00 1.781554640e+00 2.08 1.188287583e+00 1.188287583e+00 2.10 6.472568736e-01 6.472568736e-01 2.12 1.542017793e-01 1.542017793e-01 2.14 -2.947638821e-01 -2.947638821e-01 2.16 -7.031725355e-01 -7.031725355e-01 2.18 -1.074269395e+00 -1.074269395e+00 2.20 -1.411039180e+00 -1.411039180e+00 2.22 -1.716227063e+00 -1.716227063e+00 2.24 -1.992362250e+00 -1.992362250e+00 2.26 -2.241780733e+00 -2.241780733e+00 2.28 -2.466630931e+00 -2.466630931e+00 2.30 -2.668887401e+00 -2.668887401e+00 2.32 -2.850365152e+00 -2.850365152e+00 2.34 -3.012732790e+00 -3.012732790e+00 2.36 -3.157524612e+00 -3.157524612e+00 2.38 -3.286151708e+00 -3.286151708e+00 2.40 -3.399912186e+00 -3.399912186e+00 2.42 -3.499988247e+00 -3.499988247e+00 2.44 -3.587416511e+00 -3.587416511e+00 2.46 -3.663144263e+00 -3.663144263e+00 2.48 -3.728052444e+00 -3.728052444e+00 2.50 -3.782960491e+00 -3.782960491e+00 2.52 -3.828630817e+00 -3.828630817e+00 2.54 -3.865772778e+00 -3.865772778e+00 2.56 -3.895045735e+00 -3.895045735e+00 2.58 -3.917063254e+00 -3.917063254e+00 2.60 -3.932396662e+00 -3.932396662e+00 2.62 -3.941577896e+00 -3.941577896e+00 2.64 -3.945102097e+00 -3.945102097e+00 2.66 -3.943429926e+00 -3.943429926e+00 2.68 -3.936989668e+00 -3.936989668e+00 2.70 -3.926179120e+00 -3.926179120e+00 2.72 -3.911367333e+00 -3.911367333e+00 2.74 -3.892896244e+00 -3.892896244e+00 2.76 -3.871082253e+00 -3.871082253e+00 2.78 -3.846217810e+00 -3.846217810e+00 2.80 -3.818573025e+00 -3.818573025e+00 2.82 -3.788397343e+00 -3.788397343e+00 2.84 -3.755921276e+00 -3.755921276e+00 2.86 -3.721358144e+00 -3.721358144e+00 2.88 -3.684905800e+00 -3.684905800e+00 2.90 -3.646748258e+00 -3.646748258e+00 2.92 -3.607057182e+00 -3.607057182e+00 2.94 -3.565993192e+00 -3.565993192e+00 2.96 -3.523706961e+00 -3.523706961e+00 2.98 -3.480340116e+00 -3.480340116e+00 3.00 -3.436025958e+00 -3.436025958e+00 3.02 -3.391028664e+00 -3.391028664e+00 3.04 -3.347152189e+00 -3.347152189e+00 3.06 -3.305027989e+00 -3.305027989e+00 3.08 -3.257991716e+00 -3.257991716e+00 3.10 -3.210488333e+00 -3.210488333e+00 3.12 -3.162698340e+00 -3.162698340e+00 3.14 -3.114709578e+00 -3.114709578e+00 3.16 -3.066605153e+00 -3.066605153e+00 3.18 -3.018463804e+00 -3.018463804e+00 3.20 -2.970360218e+00 -2.970360218e+00 3.22 -2.922365257e+00 -2.922365257e+00 3.24 -2.874546080e+00 -2.874546080e+00 3.26 -2.826966136e+00 -2.826966136e+00 3.28 -2.779685046e+00 -2.779685046e+00 3.30 -2.732758355e+00 -2.732758355e+00 3.32 -2.686237211e+00 -2.686237211e+00 3.34 -2.640167994e+00 -2.640167994e+00 3.36 -2.594591960e+00 -2.594591960e+00 3.38 -2.549544954e+00 -2.549544954e+00 3.40 -2.505057266e+00 -2.505057266e+00 3.42 -2.461153656e+00 -2.461153656e+00 3.44 -2.417853590e+00 -2.417853590e+00 3.46 -2.375171677e+00 -2.375171677e+00 3.48 -2.333118280e+00 -2.333118280e+00 3.50 -2.291700247e+00 -2.291700247e+00 3.52 -2.250921700e+00 -2.250921700e+00 3.54 -2.210784804e+00 -2.210784804e+00 3.56 -2.171290460e+00 -2.171290460e+00 3.58 -2.132438865e+00 -2.132438865e+00 3.60 -2.094229919e+00 -2.094229919e+00 3.62 -2.056663450e+00 -2.056663450e+00 3.64 -2.019739300e+00 -2.019739300e+00 3.66 -1.983457276e+00 -1.983457276e+00 3.68 -1.947817001e+00 -1.947817001e+00 3.70 -1.912817732e+00 -1.912817732e+00 3.72 -1.878458151e+00 -1.878458151e+00 3.74 -1.844736171e+00 -1.844736171e+00 3.76 -1.811648775e+00 -1.811648775e+00 3.78 -1.779191896e+00 -1.779191896e+00 3.80 -1.747360324e+00 -1.747360324e+00 3.82 -1.716147657e+00 -1.716147657e+00 3.84 -1.685546264e+00 -1.685546264e+00 3.86 -1.655547276e+00 -1.655547276e+00 3.88 -1.626140581e+00 -1.626140581e+00 3.90 -1.597314830e+00 -1.597314830e+00 3.92 -1.569057458e+00 -1.569057458e+00 3.94 -1.541354705e+00 -1.541354705e+00 3.96 -1.514191659e+00 -1.514191659e+00 3.98 -1.487552303e+00 -1.487552303e+00 4.00 -1.461419589e+00 -1.461419589e+00 4.02 -1.435775522e+00 -1.435775522e+00 4.04 -1.410601267e+00 -1.410601267e+00 4.06 -1.385877285e+00 -1.385877285e+00 4.08 -1.361583485e+00 -1.361583485e+00 4.10 -1.337699404e+00 -1.337699404e+00 4.12 -1.314204415e+00 -1.314204415e+00 4.14 -1.291077951e+00 -1.291077951e+00 4.16 -1.268299753e+00 -1.268299753e+00 4.18 -1.245850134e+00 -1.245850134e+00 4.20 -1.223710245e+00 -1.223710245e+00 4.22 -1.201862352e+00 -1.201862352e+00 4.24 -1.180290096e+00 -1.180290096e+00 4.26 -1.158774252e+00 -1.158774252e+00 4.28 -1.133137984e+00 -1.133137984e+00 4.30 -1.091224417e+00 -1.091224417e+00 4.32 -1.025699266e+00 -1.025699266e+00 4.34 -9.920483952e-01 -9.920483952e-01 4.36 -9.736050458e-01 -9.736050458e-01 4.38 -9.553794238e-01 -9.553794238e-01 4.40 -9.373781501e-01 -9.373781501e-01 4.42 -9.196075735e-01 -9.196075735e-01 4.44 -9.020735989e-01 -9.020735989e-01 4.46 -8.847815481e-01 -8.847815481e-01 4.48 -8.677360543e-01 -8.677360543e-01 4.50 -8.509409925e-01 -8.509409925e-01 4.52 -8.343994422e-01 -8.343994422e-01 4.54 -8.181136818e-01 -8.181136818e-01 4.56 -8.020852087e-01 -8.020852087e-01 4.58 -7.863147814e-01 -7.863147814e-01 4.60 -7.708024782e-01 -7.708024782e-01 4.62 -7.555477666e-01 -7.555477666e-01 4.64 -7.405495790e-01 -7.405495790e-01 4.66 -7.258063902e-01 -7.258063902e-01 4.68 -7.113162925e-01 -7.113162925e-01 4.70 -6.970770660e-01 -6.970770660e-01 4.72 -6.830862421e-01 -6.830862421e-01 4.74 -6.693411589e-01 -6.693411589e-01 4.76 -6.558390079e-01 -6.558390079e-01 4.78 -6.425768724e-01 -6.425768724e-01 4.80 -6.295517588e-01 -6.295517588e-01 4.82 -6.167606202e-01 -6.167606202e-01 4.84 -6.042003751e-01 -6.042003751e-01 4.86 -5.918679211e-01 -5.918679211e-01 4.88 -5.797601449e-01 -5.797601449e-01 4.90 -5.678739298e-01 -5.678739298e-01 4.92 -5.548978880e-01 -5.548978880e-01 4.94 -5.242980963e-01 -5.242980963e-01 4.96 -4.336940286e-01 -4.336940286e-01 4.98 -2.324272582e-01 -2.324272582e-01 5.00 -1.060067097e-22 -1.058783272e-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