# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = C2CrFe # 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 2024-01-04 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 3.270724474e+02 3.270724474e+02 0.98 2.801570787e+02 2.801570787e+02 1.00 2.374657131e+02 2.374657131e+02 1.02 1.985706586e+02 1.985706586e+02 1.04 1.649763328e+02 1.649763328e+02 1.06 1.387938942e+02 1.387938942e+02 1.08 1.181662811e+02 1.181662811e+02 1.10 1.016836844e+02 1.016836844e+02 1.12 8.832423752e+01 8.832423752e+01 1.14 7.733088000e+01 7.733088000e+01 1.16 6.814833448e+01 6.814833448e+01 1.18 6.033409692e+01 6.033409692e+01 1.20 5.366670068e+01 5.366670068e+01 1.22 4.788771752e+01 4.788771752e+01 1.24 4.283435132e+01 4.283435132e+01 1.26 3.839925851e+01 3.839925851e+01 1.28 3.445615182e+01 3.445615182e+01 1.30 3.092876518e+01 3.092876518e+01 1.32 2.775744099e+01 2.775744099e+01 1.34 2.489608205e+01 2.489608205e+01 1.36 2.231314889e+01 2.231314889e+01 1.38 1.998505215e+01 1.998505215e+01 1.40 1.786252696e+01 1.786252696e+01 1.42 1.598454367e+01 1.598454367e+01 1.44 1.430867331e+01 1.430867331e+01 1.46 1.282286712e+01 1.282286712e+01 1.48 1.150789754e+01 1.150789754e+01 1.50 1.034413377e+01 1.034413377e+01 1.52 9.314659932e+00 9.314659932e+00 1.54 8.405719671e+00 8.405719671e+00 1.56 7.605131840e+00 7.605131840e+00 1.58 6.902680584e+00 6.902680584e+00 1.60 6.293670419e+00 6.293670419e+00 1.62 5.791066347e+00 5.791066347e+00 1.64 -7.447014605e+00 -7.447014605e+00 1.66 -1.192035716e+03 -1.192035716e+03 1.68 -6.681235261e+03 -6.681235261e+03 1.70 -1.919485466e+04 -1.919485466e+04 1.72 -3.987989546e+04 -3.987989546e+04 1.74 -6.862911501e+04 -6.862911501e+04 1.76 -1.044481090e+05 -1.044481090e+05 1.78 -1.457599475e+05 -1.457599475e+05 1.80 -1.906540925e+05 -1.906540925e+05 1.82 -2.371091399e+05 -2.371091399e+05 1.84 -2.833545831e+05 -2.833545831e+05 1.86 -3.278978279e+05 -3.278978279e+05 1.88 -3.695300339e+05 -3.695300339e+05 1.90 -4.073609393e+05 -4.073609393e+05 1.92 -4.408150164e+05 -4.408150164e+05 1.94 -4.696104522e+05 -4.696104522e+05 1.96 -4.937270017e+05 -4.937270017e+05 1.98 -5.133685305e+05 -5.133685305e+05 2.00 -5.289250498e+05 -5.289250498e+05 2.02 -5.409307264e+05 -5.409307264e+05 2.04 -5.500266686e+05 -5.500266686e+05 2.06 -5.569295928e+05 -5.569295928e+05 2.08 -5.624068121e+05 -5.624068121e+05 2.10 -5.671088913e+05 -5.671088913e+05 2.12 -5.711855910e+05 -5.711855910e+05 2.14 -5.745560690e+05 -5.745560690e+05 2.16 -5.771060961e+05 -5.771060961e+05 2.18 -5.787223509e+05 -5.787223509e+05 2.20 -5.792935160e+05 -5.792935160e+05 2.22 -5.787115041e+05 -5.787115041e+05 2.24 -5.768728073e+05 -5.768728073e+05 2.26 -5.736799611e+05 -5.736799611e+05 2.28 -5.690431110e+05 -5.690431110e+05 2.30 -5.628816700e+05 -5.628816700e+05 2.32 -5.551260481e+05 -5.551260481e+05 2.34 -5.457194359e+05 -5.457194359e+05 2.36 -5.346196180e+05 -5.346196180e+05 2.38 -5.218028210e+05 -5.218028210e+05 2.40 -5.073665312e+05 -5.073665312e+05 2.42 -4.915672773e+05 -4.915672773e+05 2.44 -4.746694525e+05 -4.746694525e+05 2.46 -4.569291748e+05 -4.569291748e+05 2.48 -4.385911711e+05 -4.385911711e+05 2.50 -4.198862192e+05 -4.198862192e+05 2.52 -4.010291381e+05 -4.010291381e+05 2.54 -3.822173090e+05 -3.822173090e+05 2.56 -3.636297032e+05 -3.636297032e+05 2.58 -3.454250374e+05 -3.454250374e+05 2.60 -3.276940705e+05 -3.276940705e+05 2.62 -3.104552047e+05 -3.104552047e+05 2.64 -2.937205671e+05 -2.937205671e+05 2.66 -2.775004713e+05 -2.775004713e+05 2.68 -2.618034519e+05 -2.618034519e+05 2.70 -2.466363042e+05 -2.466363042e+05 2.72 -2.320041283e+05 -2.320041283e+05 2.74 -2.179103765e+05 -2.179103765e+05 2.76 -2.043569057e+05 -2.043569057e+05 2.78 -1.913440385e+05 -1.913440385e+05 2.80 -1.788707993e+05 -1.788707993e+05 2.82 -1.669349702e+05 -1.669349702e+05 2.84 -1.555329173e+05 -1.555329173e+05 2.86 -1.446596483e+05 -1.446596483e+05 2.88 -1.343088850e+05 -1.343088850e+05 2.90 -1.244731393e+05 -1.244731393e+05 2.92 -1.151437900e+05 -1.151437900e+05 2.94 -1.063111618e+05 -1.063111618e+05 2.96 -9.796460479e+04 -9.796460479e+04 2.98 -9.009257488e+04 -9.009257488e+04 3.00 -8.268271480e+04 -8.268271480e+04 3.02 -7.572193516e+04 -7.572193516e+04 3.04 -6.919649544e+04 -6.919649544e+04 3.06 -6.309208450e+04 -6.309208450e+04 3.08 -5.739390036e+04 -5.739390036e+04 3.10 -5.208672888e+04 -5.208672888e+04 3.12 -4.715502071e+04 -4.715502071e+04 3.14 -4.258296803e+04 -4.258296803e+04 3.16 -3.835457873e+04 -3.835457873e+04 3.18 -3.445374805e+04 -3.445374805e+04 3.20 -3.086432820e+04 -3.086432820e+04 3.22 -2.757019536e+04 -2.757019536e+04 3.24 -2.455531398e+04 -2.455531398e+04 3.26 -2.180379810e+04 -2.180379810e+04 3.28 -1.929996940e+04 -1.929996940e+04 3.30 -1.702841192e+04 -1.702841192e+04 3.32 -1.497402329e+04 -1.497402329e+04 3.34 -1.312206222e+04 -1.312206222e+04 3.36 -1.145819214e+04 -1.145819214e+04 3.38 -9.968520999e+03 -9.968520999e+03 3.40 -8.639636943e+03 -8.639636943e+03 3.42 -7.458639933e+03 -7.458639933e+03 3.44 -6.413169163e+03 -6.413169163e+03 3.46 -5.491426270e+03 -5.491426270e+03 3.48 -4.682194314e+03 -4.682194314e+03 3.50 -3.974852596e+03 -3.974852596e+03 3.52 -3.359396079e+03 -3.359396079e+03 3.54 -2.826405254e+03 -2.826405254e+03 3.56 -2.367103979e+03 -2.367103979e+03 3.58 -1.973320395e+03 -1.973320395e+03 3.60 -1.637490819e+03 -1.637490819e+03 3.62 -1.352650488e+03 -1.352650488e+03 3.64 -1.112420540e+03 -1.112420540e+03 3.66 -9.108921184e+02 -9.108921184e+02 3.68 -7.425288866e+02 -7.425288866e+02 3.70 -6.024464171e+02 -6.024464171e+02 3.72 -4.863912718e+02 -4.863912718e+02 3.74 -3.906714593e+02 -3.906714593e+02 3.76 -3.120931708e+02 -3.120931708e+02 3.78 -2.479033608e+02 -2.479033608e+02 3.80 -1.957377550e+02 -1.957377550e+02 3.82 -1.535738941e+02 -1.535738941e+02 3.84 -1.196888343e+02 -1.196888343e+02 3.86 -9.262115586e+01 -9.262115586e+01 3.88 -7.113693254e+01 -7.113693254e+01 3.90 -5.419918363e+01 -5.419918363e+01 3.92 -4.094161245e+01 -4.094161245e+01 3.94 -3.064410730e+01 -3.064410730e+01 3.96 -2.270940614e+01 -2.270940614e+01 3.98 -1.664689985e+01 -1.664689985e+01 4.00 -1.205719423e+01 -1.205719423e+01 4.02 -8.617814524e+00 -8.617814524e+00 4.04 -6.068986606e+00 -6.068986606e+00 4.06 -4.202834324e+00 -4.202834324e+00 4.08 -2.854522166e+00 -2.854522166e+00 4.10 -1.894597879e+00 -1.894597879e+00 4.12 -1.222429395e+00 -1.222429395e+00 4.14 -7.606308906e-01 -7.606308906e-01 4.16 -4.503744514e-01 -4.503744514e-01 4.18 -2.474866277e-01 -2.474866277e-01 4.20 -1.192331553e-01 -1.192331553e-01 4.22 -4.172972058e-02 -4.172972058e-02 4.24 2.079715897e-03 2.079715897e-03 4.26 2.418749799e-02 2.418749799e-02 4.28 3.286808207e-02 3.286808207e-02 4.30 3.369879451e-02 3.369879451e-02 4.32 3.033748619e-02 3.033748619e-02 4.34 2.510410777e-02 2.510410777e-02 4.36 1.940811152e-02 1.940811152e-02 4.38 1.405433752e-02 1.405433752e-02 4.40 9.452565437e-03 9.452565437e-03 4.42 5.766140805e-03 5.766140805e-03 4.44 3.007684522e-03 3.007684522e-03 4.46 1.098989161e-03 1.098989161e-03 4.48 -8.696683335e-05 -8.696683335e-05 4.50 -7.049364727e-04 -7.049364727e-04 4.52 -9.263828363e-04 -9.263828363e-04 4.54 -9.306868071e-04 -9.306868071e-04 4.56 -8.838141627e-04 -8.838141627e-04 4.58 -8.357714685e-04 -8.357714685e-04 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