# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Co-Al # implementation = 2025--Sharifi-H--Cr-Co-Al--LAMMPS--ipr1 # composition = AlCr2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 1.920979369e+02 0.92 1.783227582e+02 0.94 1.657126225e+02 0.96 1.541958984e+02 0.98 1.436000117e+02 1.00 1.337953755e+02 1.02 1.246839487e+02 1.04 1.161906056e+02 1.06 1.082567511e+02 1.08 1.008356403e+02 1.10 9.388897267e+01 1.12 8.738443015e+01 1.14 8.129392980e+01 1.16 7.559240104e+01 1.18 7.025694517e+01 1.20 6.526627088e+01 1.22 6.060032538e+01 1.24 5.624005364e+01 1.26 5.216725326e+01 1.28 4.836451712e+01 1.30 4.481519824e+01 1.32 4.150339417e+01 1.34 3.841394292e+01 1.36 3.553242356e+01 1.38 3.284515643e+01 1.40 3.033920070e+01 1.42 2.800235113e+01 1.44 2.582314347e+01 1.46 2.379081909e+01 1.48 2.189529534e+01 1.50 2.012714329e+01 1.52 1.847756257e+01 1.54 1.693835385e+01 1.56 1.550188971e+01 1.58 1.416108456e+01 1.60 1.290936399e+01 1.62 1.174063430e+01 1.64 1.064924724e+01 1.66 9.629956813e+00 1.68 8.677912032e+00 1.70 7.788635209e+00 1.72 6.957994782e+00 1.74 6.182179826e+00 1.76 5.457675960e+00 1.78 4.781236016e+00 1.80 4.149845642e+00 1.82 3.560700728e+00 1.84 3.011189511e+00 1.86 2.498876689e+00 1.88 2.021489739e+00 1.90 1.576918524e+00 1.92 1.163202155e+00 1.94 7.785026997e-01 1.96 4.210963173e-01 1.98 8.936614493e-02 2.00 -2.182041658e-01 2.02 -5.030365612e-01 2.04 -7.664671005e-01 2.06 -1.009754301e+00 2.08 -1.234084399e+00 2.10 -1.440575789e+00 2.12 -1.630282915e+00 2.14 -1.804199943e+00 2.16 -1.963264203e+00 2.18 -2.108363450e+00 2.20 -2.240350816e+00 2.22 -2.360031748e+00 2.24 -2.468161948e+00 2.26 -2.565450647e+00 2.28 -2.652563657e+00 2.30 -2.730126213e+00 2.32 -2.798725619e+00 2.34 -2.858913715e+00 2.36 -2.911209187e+00 2.38 -2.956099723e+00 2.40 -2.994044029e+00 2.42 -3.025473718e+00 2.44 -3.050795084e+00 2.46 -3.070390740e+00 2.48 -3.084619283e+00 2.50 -3.093818069e+00 2.52 -3.098318596e+00 2.54 -3.098417269e+00 2.56 -3.094400107e+00 2.58 -3.086537563e+00 2.60 -3.075085606e+00 2.62 -3.060286829e+00 2.64 -3.042373098e+00 2.66 -3.021566004e+00 2.68 -2.998075891e+00 2.70 -2.972102618e+00 2.72 -2.943836327e+00 2.74 -2.913458150e+00 2.76 -2.881140861e+00 2.78 -2.847049463e+00 2.80 -2.811341713e+00 2.82 -2.774168599e+00 2.84 -2.735674753e+00 2.86 -2.695998806e+00 2.88 -2.655273694e+00 2.90 -2.613626915e+00 2.92 -2.571180727e+00 2.94 -2.528052309e+00 2.96 -2.484353879e+00 2.98 -2.440192771e+00 3.00 -2.395671486e+00 3.02 -2.350887706e+00 3.04 -2.305934297e+00 3.06 -2.260899287e+00 3.08 -2.215865843e+00 3.10 -2.170912234e+00 3.12 -2.126111801e+00 3.14 -2.081532935e+00 3.16 -2.037239058e+00 3.18 -1.993288632e+00 3.20 -1.949735174e+00 3.22 -1.906627298e+00 3.24 -1.864008787e+00 3.26 -1.821918678e+00 3.28 -1.780391379e+00 3.30 -1.739456813e+00 3.32 -1.699140579e+00 3.34 -1.659464142e+00 3.36 -1.620445040e+00 3.38 -1.582097105e+00 3.40 -1.544430708e+00 3.42 -1.507453006e+00 3.44 -1.471168201e+00 3.46 -1.435577804e+00 3.48 -1.400680902e+00 3.50 -1.366474416e+00 3.52 -1.332953367e+00 3.54 -1.300111120e+00 3.56 -1.267939634e+00 3.58 -1.236429684e+00 3.60 -1.205571084e+00 3.62 -1.175352885e+00 3.64 -1.145763561e+00 3.66 -1.116791182e+00 3.68 -1.088423558e+00 3.70 -1.060648380e+00 3.72 -1.033453335e+00 3.74 -1.006826206e+00 3.76 -9.807549532e-01 3.78 -9.552277881e-01 3.80 -9.302332233e-01 3.82 -9.057601141e-01 3.84 -8.817976868e-01 3.86 -8.583355561e-01 3.88 -8.353637323e-01 3.90 -8.128726201e-01 3.92 -7.908530109e-01 3.94 -7.692960687e-01 3.96 -7.481933111e-01 3.98 -7.275365875e-01 4.00 -7.073180545e-01 4.02 -6.875301492e-01 4.04 -6.681655631e-01 4.06 -6.492172150e-01 4.08 -6.306782251e-01 4.10 -6.125418904e-01 4.12 -5.948016614e-01 4.14 -5.774511213e-01 4.16 -5.604839666e-01 4.18 -5.438939906e-01 4.20 -5.276750686e-01 4.22 -5.118211461e-01 4.24 -4.963262283e-01 4.26 -4.809736993e-01 4.28 -4.615677798e-01 4.30 -4.271674259e-01 4.32 -3.761889775e-01 4.34 -3.536154890e-01 4.36 -3.424762687e-01 4.38 -3.315839493e-01 4.40 -3.209348077e-01 4.42 -3.105251128e-01 4.44 -3.003511285e-01 4.46 -2.904091165e-01 4.48 -2.806953392e-01 4.50 -2.712060627e-01 4.52 -2.619375600e-01 4.54 -2.528861135e-01 4.56 -2.440480182e-01 4.58 -2.354195843e-01 4.60 -2.269971398e-01 4.62 -2.187770327e-01 4.64 -2.107556336e-01 4.66 -2.029293379e-01 4.68 -1.952945673e-01 4.70 -1.878477724e-01 4.72 -1.805854337e-01 4.74 -1.735040638e-01 4.76 -1.666002085e-01 4.78 -1.598704481e-01 4.80 -1.533113989e-01 4.82 -1.469197142e-01 4.84 -1.406920851e-01 4.86 -1.346252417e-01 4.88 -1.287159537e-01 4.90 -1.229610313e-01 4.92 -1.169871854e-01 4.94 -1.063206071e-01 4.96 -8.105752351e-02 4.98 -3.585921585e-02 5.00 -3.897594449e-24 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00