# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = AlNi2Ti # 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 2022-05-24 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 2.960271192e+02 2.960271192e+02 1.00 2.769923493e+02 2.769923493e+02 1.02 2.590936513e+02 2.590936513e+02 1.04 2.422657545e+02 2.422657545e+02 1.06 2.264470450e+02 2.264470450e+02 1.08 2.115793652e+02 2.115793652e+02 1.10 1.976078231e+02 1.976078231e+02 1.12 1.844806126e+02 1.844806126e+02 1.14 1.721488438e+02 1.721488438e+02 1.16 1.605663819e+02 1.605663819e+02 1.18 1.496896949e+02 1.496896949e+02 1.20 1.394777099e+02 1.394777099e+02 1.22 1.298916772e+02 1.298916772e+02 1.24 1.208950415e+02 1.208950415e+02 1.26 1.124533203e+02 1.124533203e+02 1.28 1.045339886e+02 1.045339886e+02 1.30 9.710637093e+01 9.710637093e+01 1.32 9.014153762e+01 9.014153762e+01 1.34 8.361220823e+01 8.361220823e+01 1.36 7.749265953e+01 7.749265953e+01 1.38 7.175863854e+01 7.175863854e+01 1.40 6.638728052e+01 6.638728052e+01 1.42 6.135703137e+01 6.135703137e+01 1.44 5.664757428e+01 5.664757428e+01 1.46 5.223976044e+01 5.223976044e+01 1.48 4.811554351e+01 4.811554351e+01 1.50 4.425791773e+01 4.425791773e+01 1.52 4.065085943e+01 4.065085943e+01 1.54 3.727927176e+01 3.727927176e+01 1.56 3.412893246e+01 3.412893246e+01 1.58 3.118644455e+01 3.118644455e+01 1.60 2.843918968e+01 2.843918968e+01 1.62 2.587528411e+01 2.587528411e+01 1.64 2.348353714e+01 2.348353714e+01 1.66 2.125341178e+01 2.125341178e+01 1.68 1.917498768e+01 1.917498768e+01 1.70 1.723892604e+01 1.723892604e+01 1.72 1.543643652e+01 1.543643652e+01 1.74 1.375924603e+01 1.375924603e+01 1.76 1.219956913e+01 1.219956913e+01 1.78 1.075008022e+01 1.075008022e+01 1.80 9.403887206e+00 9.403887206e+00 1.82 8.154506655e+00 8.154506655e+00 1.84 6.995840337e+00 6.995840337e+00 1.86 5.922153101e+00 5.922153101e+00 1.88 4.928051951e+00 4.928051951e+00 1.90 4.008466343e+00 4.008466343e+00 1.92 3.158629561e+00 3.158629561e+00 1.94 2.374061139e+00 2.374061139e+00 1.96 1.650550300e+00 1.650550300e+00 1.98 9.841403016e-01 9.841403016e-01 2.00 3.711136706e-01 3.711136706e-01 2.02 -1.920217063e-01 -1.920217063e-01 2.04 -7.085457332e-01 -7.085457332e-01 2.06 -1.181538492e+00 -1.181538492e+00 2.08 -1.613891924e+00 -1.613891924e+00 2.10 -2.008320868e+00 -2.008320868e+00 2.12 -2.367373444e+00 -2.367373444e+00 2.14 -2.693440861e+00 -2.693440861e+00 2.16 -2.988766666e+00 -2.988766666e+00 2.18 -3.255455451e+00 -3.255455451e+00 2.20 -3.495481073e+00 -3.495481073e+00 2.22 -3.710694410e+00 -3.710694410e+00 2.24 -3.902830643e+00 -3.902830643e+00 2.26 -4.073516154e+00 -4.073516154e+00 2.28 -4.224275004e+00 -4.224275004e+00 2.30 -4.356535046e+00 -4.356535046e+00 2.32 -4.471633685e+00 -4.471633685e+00 2.34 -4.570823298e+00 -4.570823298e+00 2.36 -4.655276352e+00 -4.655276352e+00 2.38 -4.726090215e+00 -4.726090215e+00 2.40 -4.784291691e+00 -4.784291691e+00 2.42 -4.830841291e+00 -4.830841291e+00 2.44 -4.866637257e+00 -4.866637257e+00 2.46 -4.892519344e+00 -4.892519344e+00 2.48 -4.909272390e+00 -4.909272390e+00 2.50 -4.917629672e+00 -4.917629672e+00 2.52 -4.918276060e+00 -4.918276060e+00 2.54 -4.911850999e+00 -4.911850999e+00 2.56 -4.898951301e+00 -4.898951301e+00 2.58 -4.880133779e+00 -4.880133779e+00 2.60 -4.855917726e+00 -4.855917726e+00 2.62 -4.826787245e+00 -4.826787245e+00 2.64 -4.793193441e+00 -4.793193441e+00 2.66 -4.755556481e+00 -4.755556481e+00 2.68 -4.714267537e+00 -4.714267537e+00 2.70 -4.669690603e+00 -4.669690603e+00 2.72 -4.622164216e+00 -4.622164216e+00 2.74 -4.572003060e+00 -4.572003060e+00 2.76 -4.519499486e+00 -4.519499486e+00 2.78 -4.464924930e+00 -4.464924930e+00 2.80 -4.408531252e+00 -4.408531252e+00 2.82 -4.350551997e+00 -4.350551997e+00 2.84 -4.291203565e+00 -4.291203565e+00 2.86 -4.230686327e+00 -4.230686327e+00 2.88 -4.169185662e+00 -4.169185662e+00 2.90 -4.106872937e+00 -4.106872937e+00 2.92 -4.043906419e+00 -4.043906419e+00 2.94 -3.980432142e+00 -3.980432142e+00 2.96 -3.916584709e+00 -3.916584709e+00 2.98 -3.852488055e+00 -3.852488055e+00 3.00 -3.788256155e+00 -3.788256155e+00 3.02 -3.723993689e+00 -3.723993689e+00 3.04 -3.659796675e+00 -3.659796675e+00 3.06 -3.595753047e+00 -3.595753047e+00 3.08 -3.531943201e+00 -3.531943201e+00 3.10 -3.468440526e+00 -3.468440526e+00 3.12 -3.405311875e+00 -3.405311875e+00 3.14 -3.342618019e+00 -3.342618019e+00 3.16 -3.280414068e+00 -3.280414068e+00 3.18 -3.218749872e+00 -3.218749872e+00 3.20 -3.157670391e+00 -3.157670391e+00 3.22 -3.097216040e+00 -3.097216040e+00 3.24 -3.037423014e+00 -3.037423014e+00 3.26 -2.978323597e+00 -2.978323597e+00 3.28 -2.919946438e+00 -2.919946438e+00 3.30 -2.862316826e+00 -2.862316826e+00 3.32 -2.805456931e+00 -2.805456931e+00 3.34 -2.749386038e+00 -2.749386038e+00 3.36 -2.694120768e+00 -2.694120768e+00 3.38 -2.639675274e+00 -2.639675274e+00 3.40 -2.586061435e+00 -2.586061435e+00 3.42 -2.533289029e+00 -2.533289029e+00 3.44 -2.481365899e+00 -2.481365899e+00 3.46 -2.430298107e+00 -2.430298107e+00 3.48 -2.380090076e+00 -2.380090076e+00 3.50 -2.330744722e+00 -2.330744722e+00 3.52 -2.282263581e+00 -2.282263581e+00 3.54 -2.234646921e+00 -2.234646921e+00 3.56 -2.187893852e+00 -2.187893852e+00 3.58 -2.142002424e+00 -2.142002424e+00 3.60 -2.096969723e+00 -2.096969723e+00 3.62 -2.052791951e+00 -2.052791951e+00 3.64 -2.009464512e+00 -2.009464512e+00 3.66 -1.966982085e+00 -1.966982085e+00 3.68 -1.925338688e+00 -1.925338688e+00 3.70 -1.884527750e+00 -1.884527750e+00 3.72 -1.844542160e+00 -1.844542160e+00 3.74 -1.805374330e+00 -1.805374330e+00 3.76 -1.767016242e+00 -1.767016242e+00 3.78 -1.729459490e+00 -1.729459490e+00 3.80 -1.692695332e+00 -1.692695332e+00 3.82 -1.656714720e+00 -1.656714720e+00 3.84 -1.621508342e+00 -1.621508342e+00 3.86 -1.587066651e+00 -1.587066651e+00 3.88 -1.553379900e+00 -1.553379900e+00 3.90 -1.520438163e+00 -1.520438163e+00 3.92 -1.488231367e+00 -1.488231367e+00 3.94 -1.456749310e+00 -1.456749310e+00 3.96 -1.425981683e+00 -1.425981683e+00 3.98 -1.395918087e+00 -1.395918087e+00 4.00 -1.366548054e+00 -1.366548054e+00 4.02 -1.337861056e+00 -1.337861056e+00 4.04 -1.309846523e+00 -1.309846523e+00 4.06 -1.282493851e+00 -1.282493851e+00 4.08 -1.255792413e+00 -1.255792413e+00 4.10 -1.229731570e+00 -1.229731570e+00 4.12 -1.204300672e+00 -1.204300672e+00 4.14 -1.179489073e+00 -1.179489073e+00 4.16 -1.155286126e+00 -1.155286126e+00 4.18 -1.131681194e+00 -1.131681194e+00 4.20 -1.108663650e+00 -1.108663650e+00 4.22 -1.086222877e+00 -1.086222877e+00 4.24 -1.064348271e+00 -1.064348271e+00 4.26 -1.043182170e+00 -1.043182170e+00 4.28 -1.025859822e+00 -1.025859822e+00 4.30 -1.019884425e+00 -1.019884425e+00 4.32 -1.020765953e+00 -1.020765953e+00 4.34 -1.006498432e+00 -1.006498432e+00 4.36 -9.888758384e-01 -9.888758384e-01 4.38 -9.716897071e-01 -9.716897071e-01 4.40 -9.549302193e-01 -9.549302193e-01 4.42 -9.385874501e-01 -9.385874501e-01 4.44 -9.226513663e-01 -9.226513663e-01 4.46 -9.071118222e-01 -9.071118222e-01 4.48 -8.919585581e-01 -8.919585581e-01 4.50 -8.771811975e-01 -8.771811975e-01 4.52 -8.627692460e-01 -8.627692460e-01 4.54 -8.487120920e-01 -8.487120920e-01 4.56 -8.349990066e-01 -8.349990066e-01 4.58 -8.216191471e-01 -8.216191471e-01 4.60 -8.085615607e-01 -8.085615607e-01 4.62 -7.958151904e-01 -7.958151904e-01 4.64 -7.833688830e-01 -7.833688830e-01 4.66 -7.712113998e-01 -7.712113998e-01 4.68 -7.593314283e-01 -7.593314283e-01 4.70 -7.477175984e-01 -7.477175984e-01 4.72 -7.363584995e-01 -7.363584995e-01 4.74 -7.252427021e-01 -7.252427021e-01 4.76 -7.143587810e-01 -7.143587810e-01 4.78 -7.036953421e-01 -7.036953421e-01 4.80 -6.932410526e-01 -6.932410526e-01 4.82 -6.829846732e-01 -6.829846732e-01 4.84 -6.729150939e-01 -6.729150939e-01 4.86 -6.630213717e-01 -6.630213717e-01 4.88 -6.532927714e-01 -6.532927714e-01 4.90 -6.437188076e-01 -6.437188076e-01 4.92 -6.335557688e-01 -6.335557688e-01 4.94 -6.131128975e-01 -6.131128975e-01 4.96 -5.495996094e-01 -5.495996094e-01 4.98 -3.546266775e-01 -3.546266775e-01 5.00 -4.440415231e-22 -4.439825924e-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 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