# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = Al2CTi # 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 7.127182176e+02 7.127182176e+02 0.88 6.574856395e+02 6.574856395e+02 0.90 6.074796943e+02 6.074796943e+02 0.92 5.622337678e+02 5.622337678e+02 0.94 5.212400536e+02 5.212400536e+02 0.96 4.833991025e+02 4.833991025e+02 0.98 4.483439323e+02 4.483439323e+02 1.00 4.152775700e+02 4.152775700e+02 1.02 3.826606003e+02 3.826606003e+02 1.04 3.511150218e+02 3.511150218e+02 1.06 3.214503033e+02 3.214503033e+02 1.08 2.941188817e+02 2.941188817e+02 1.10 2.693669837e+02 2.693669837e+02 1.12 2.479313592e+02 2.479313592e+02 1.14 2.309675485e+02 2.309675485e+02 1.16 2.156537235e+02 2.156537235e+02 1.18 2.012464840e+02 2.012464840e+02 1.20 1.874916075e+02 1.874916075e+02 1.22 1.743109092e+02 1.743109092e+02 1.24 1.616381401e+02 1.616381401e+02 1.26 1.493871762e+02 1.493871762e+02 1.28 1.375057218e+02 1.375057218e+02 1.30 1.258340941e+02 1.258340941e+02 1.32 1.153739908e+02 1.153739908e+02 1.34 1.057946481e+02 1.057946481e+02 1.36 9.660545054e+01 9.660545054e+01 1.38 8.794736586e+01 8.794736586e+01 1.40 7.996505657e+01 7.996505657e+01 1.42 7.284279845e+01 7.284279845e+01 1.44 6.676429008e+01 6.676429008e+01 1.46 6.171819191e+01 6.171819191e+01 1.48 5.732385331e+01 5.732385331e+01 1.50 5.326727480e+01 5.326727480e+01 1.52 4.953297925e+01 4.953297925e+01 1.54 4.607181766e+01 4.607181766e+01 1.56 4.286591828e+01 4.286591828e+01 1.58 3.988888233e+01 3.988888233e+01 1.60 3.709106053e+01 3.709106053e+01 1.62 3.446362685e+01 3.446362685e+01 1.64 3.199969004e+01 3.199969004e+01 1.66 2.969224036e+01 2.969224036e+01 1.68 2.753355749e+01 2.753355749e+01 1.70 2.550289781e+01 2.550289781e+01 1.72 2.358902087e+01 2.358902087e+01 1.74 2.178388772e+01 2.178388772e+01 1.76 2.007449998e+01 2.007449998e+01 1.78 1.845112468e+01 1.845112468e+01 1.80 1.691089114e+01 1.691089114e+01 1.82 1.545216454e+01 1.545216454e+01 1.84 1.407349992e+01 1.407349992e+01 1.86 1.277383118e+01 1.277383118e+01 1.88 1.155259998e+01 1.155259998e+01 1.90 1.040976242e+01 1.040976242e+01 1.92 9.345621919e+00 9.345621919e+00 1.94 8.360471048e+00 8.360471048e+00 1.96 7.454085622e+00 7.454085622e+00 1.98 6.625183269e+00 6.625183269e+00 2.00 5.868250286e+00 5.868250286e+00 2.02 5.167840779e+00 5.167840779e+00 2.04 4.515380235e+00 4.515380235e+00 2.06 3.904784898e+00 3.904784898e+00 2.08 3.334575151e+00 3.334575151e+00 2.10 2.803234034e+00 2.803234034e+00 2.12 2.308216895e+00 2.308216895e+00 2.14 1.841535520e+00 1.841535520e+00 2.16 1.401366741e+00 1.401366741e+00 2.18 9.870992960e-01 9.870992960e-01 2.20 5.979091683e-01 5.979091683e-01 2.22 2.101635428e-01 2.101635428e-01 2.24 -2.102737883e-01 -2.102737883e-01 2.26 -6.544856318e-01 -6.544856318e-01 2.28 -1.108134583e+00 -1.108134583e+00 2.30 -1.558436454e+00 -1.558436454e+00 2.32 -1.993611035e+00 -1.993611035e+00 2.34 -2.402604422e+00 -2.402604422e+00 2.36 -2.775456933e+00 -2.775456933e+00 2.38 -3.103596306e+00 -3.103596306e+00 2.40 -3.378252071e+00 -3.378252071e+00 2.42 -3.593395505e+00 -3.593395505e+00 2.44 -3.746634902e+00 -3.746634902e+00 2.46 -3.837767671e+00 -3.837767671e+00 2.48 -3.868966010e+00 -3.868966010e+00 2.50 -3.848685508e+00 -3.848685508e+00 2.52 -3.784426702e+00 -3.784426702e+00 2.54 -3.688404580e+00 -3.688404580e+00 2.56 -3.585031165e+00 -3.585031165e+00 2.58 -3.478661183e+00 -3.478661183e+00 2.60 -3.371677258e+00 -3.371677258e+00 2.62 -3.266535490e+00 -3.266535490e+00 2.64 -3.165779751e+00 -3.165779751e+00 2.66 -3.072042298e+00 -3.072042298e+00 2.68 -2.987999345e+00 -2.987999345e+00 2.70 -2.916245624e+00 -2.916245624e+00 2.72 -2.859069197e+00 -2.859069197e+00 2.74 -2.818154317e+00 -2.818154317e+00 2.76 -2.792623504e+00 -2.792623504e+00 2.78 -2.768539005e+00 -2.768539005e+00 2.80 -2.742876519e+00 -2.742876519e+00 2.82 -2.715780053e+00 -2.715780053e+00 2.84 -2.687384998e+00 -2.687384998e+00 2.86 -2.657818582e+00 -2.657818582e+00 2.88 -2.627200307e+00 -2.627200307e+00 2.90 -2.595642358e+00 -2.595642358e+00 2.92 -2.563249994e+00 -2.563249994e+00 2.94 -2.530121918e+00 -2.530121918e+00 2.96 -2.496350628e+00 -2.496350628e+00 2.98 -2.462022754e+00 -2.462022754e+00 3.00 -2.426438640e+00 -2.426438640e+00 3.02 -2.387756181e+00 -2.387756181e+00 3.04 -2.346117380e+00 -2.346117380e+00 3.06 -2.301792187e+00 -2.301792187e+00 3.08 -2.255075958e+00 -2.255075958e+00 3.10 -2.206287607e+00 -2.206287607e+00 3.12 -2.155767384e+00 -2.155767384e+00 3.14 -2.103874139e+00 -2.103874139e+00 3.16 -2.050981941e+00 -2.050981941e+00 3.18 -1.997475913e+00 -1.997475913e+00 3.20 -1.943747211e+00 -1.943747211e+00 3.22 -1.888990398e+00 -1.888990398e+00 3.24 -1.828680385e+00 -1.828680385e+00 3.26 -1.762711181e+00 -1.762711181e+00 3.28 -1.691542923e+00 -1.691542923e+00 3.30 -1.615673008e+00 -1.615673008e+00 3.32 -1.535640779e+00 -1.535640779e+00 3.34 -1.452032965e+00 -1.452032965e+00 3.36 -1.365489572e+00 -1.365489572e+00 3.38 -1.276709647e+00 -1.276709647e+00 3.40 -1.186455889e+00 -1.186455889e+00 3.42 -1.095556667e+00 -1.095556667e+00 3.44 -1.004903576e+00 -1.004903576e+00 3.46 -9.154425833e-01 -9.154425833e-01 3.48 -8.281570835e-01 -8.281570835e-01 3.50 -7.440418115e-01 -7.440418115e-01 3.52 -6.625359672e-01 -6.625359672e-01 3.54 -5.829958388e-01 -5.829958388e-01 3.56 -5.061479251e-01 -5.061479251e-01 3.58 -4.327001229e-01 -4.327001229e-01 3.60 -3.633321591e-01 -3.633321591e-01 3.62 -2.986848996e-01 -2.986848996e-01 3.64 -2.393486679e-01 -2.393486679e-01 3.66 -1.858508316e-01 -1.858508316e-01 3.68 -1.386430713e-01 -1.386430713e-01 3.70 -9.808889967e-02 -9.808889967e-02 3.72 -6.445214974e-02 -6.445214974e-02 3.74 -3.788725412e-02 -3.788725412e-02 3.76 -1.843217429e-02 -1.843217429e-02 3.78 -6.004775332e-03 -6.004775332e-03 3.80 -4.032680532e-04 -4.032680532e-04 3.82 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 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