# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ni-Fe # implementation = 2025--Sharifi-H--Cr-Ni-Fe--LAMMPS--ipr1 # composition = Cr2Fe # 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 4.559541098e+01 0.92 4.192615525e+01 0.94 3.872771390e+01 0.96 3.594087054e+01 0.98 3.345709338e+01 1.00 3.119878265e+01 1.02 2.911127070e+01 1.04 2.715668722e+01 1.06 2.530932664e+01 1.08 2.355217485e+01 1.10 2.187432008e+01 1.12 2.026903320e+01 1.14 1.873236549e+01 1.16 1.726213627e+01 1.18 1.585721370e+01 1.20 1.451701477e+01 1.22 1.324116720e+01 1.24 1.202928483e+01 1.26 1.088082994e+01 1.28 9.795051651e+00 1.30 8.770956845e+00 1.32 7.807307262e+00 1.34 6.902611798e+00 1.36 6.055105329e+00 1.38 5.262787535e+00 1.40 4.523477440e+00 1.42 3.834865959e+00 1.44 3.194571015e+00 1.46 2.600166455e+00 1.48 2.049211045e+00 1.50 1.539278293e+00 1.52 1.067981181e+00 1.54 6.329922036e-01 1.56 2.320590478e-01 1.58 -1.369832479e-01 1.60 -4.762033228e-01 1.62 -7.875674862e-01 1.64 -1.072938979e+00 1.66 -1.334084199e+00 1.68 -1.572660610e+00 1.70 -1.790214908e+00 1.72 -1.988186074e+00 1.74 -2.167909105e+00 1.76 -2.330619365e+00 1.78 -2.477461175e+00 1.80 -2.609500311e+00 1.82 -2.727731004e+00 1.84 -2.833081097e+00 1.86 -2.926416695e+00 1.88 -3.008546210e+00 1.90 -3.080217403e+00 1.92 -3.142151496e+00 1.94 -3.195103507e+00 1.96 -3.239783939e+00 1.98 -3.276846446e+00 2.00 -3.306892294e+00 2.02 -3.330474461e+00 2.04 -3.348101437e+00 2.06 -3.360240736e+00 2.08 -3.367322149e+00 2.10 -3.369740767e+00 2.12 -3.367859783e+00 2.14 -3.362013100e+00 2.16 -3.352507765e+00 2.18 -3.339628517e+00 2.20 -3.323646692e+00 2.22 -3.304813121e+00 2.24 -3.283357270e+00 2.26 -3.259489399e+00 2.28 -3.233402579e+00 2.30 -3.205274558e+00 2.32 -3.175269507e+00 2.34 -3.143539644e+00 2.36 -3.110226741e+00 2.38 -3.075463518e+00 2.40 -3.039374935e+00 2.42 -3.002079363e+00 2.44 -2.963689649e+00 2.46 -2.924314060e+00 2.48 -2.884056676e+00 2.50 -2.843018413e+00 2.52 -2.801300766e+00 2.54 -2.758999289e+00 2.56 -2.716209277e+00 2.58 -2.673024501e+00 2.60 -2.629537250e+00 2.62 -2.585838256e+00 2.64 -2.542016503e+00 2.66 -2.498158926e+00 2.68 -2.454350027e+00 2.70 -2.410671421e+00 2.72 -2.367201331e+00 2.74 -2.324014062e+00 2.76 -2.281179473e+00 2.78 -2.238762463e+00 2.80 -2.196822513e+00 2.82 -2.155413285e+00 2.84 -2.114582302e+00 2.86 -2.074370721e+00 2.88 -2.034813217e+00 2.90 -1.995937958e+00 2.92 -1.957766705e+00 2.94 -1.920314999e+00 2.96 -1.883592454e+00 2.98 -1.847603127e+00 3.00 -1.812345958e+00 3.02 -1.777815275e+00 3.04 -1.744001323e+00 3.06 -1.710890834e+00 3.08 -1.678467593e+00 3.10 -1.646713011e+00 3.12 -1.615606668e+00 3.14 -1.585126841e+00 3.16 -1.555250983e+00 3.18 -1.525956169e+00 3.20 -1.497219490e+00 3.22 -1.469018389e+00 3.24 -1.441330954e+00 3.26 -1.414136157e+00 3.28 -1.387414036e+00 3.30 -1.361145833e+00 3.32 -1.335314093e+00 3.34 -1.309902709e+00 3.36 -1.284896949e+00 3.38 -1.260283433e+00 3.40 -1.236050102e+00 3.42 -1.212186151e+00 3.44 -1.188681958e+00 3.46 -1.165528994e+00 3.48 -1.142719725e+00 3.50 -1.120247512e+00 3.52 -1.098106513e+00 3.54 -1.076291579e+00 3.56 -1.054798161e+00 3.58 -1.033622218e+00 3.60 -1.012760135e+00 3.62 -9.922086452e-01 3.64 -9.719647627e-01 3.66 -9.520257229e-01 3.68 -9.323889299e-01 3.70 -9.130519128e-01 3.72 -8.940122884e-01 3.74 -8.752677304e-01 3.76 -8.568159447e-01 3.78 -8.386546499e-01 3.80 -8.207815617e-01 3.82 -8.031943817e-01 3.84 -7.858907884e-01 3.86 -7.688684320e-01 3.88 -7.521249296e-01 3.90 -7.356578638e-01 3.92 -7.194647811e-01 3.94 -7.035431916e-01 3.96 -6.878905701e-01 3.98 -6.725043568e-01 4.00 -6.573819587e-01 4.02 -6.425207517e-01 4.04 -6.279180816e-01 4.06 -6.135712669e-01 4.08 -5.994776002e-01 4.10 -5.856343504e-01 4.12 -5.720387647e-01 4.14 -5.586880702e-01 4.16 -5.455794766e-01 4.18 -5.327101772e-01 4.20 -5.200773517e-01 4.22 -5.076781671e-01 4.24 -4.955097802e-01 4.26 -4.834492599e-01 4.28 -4.691055931e-01 4.30 -4.462430214e-01 4.32 -4.139592740e-01 4.34 -3.978944362e-01 4.36 -3.883759378e-01 4.38 -3.790275326e-01 4.40 -3.698474623e-01 4.42 -3.608339476e-01 4.44 -3.519851905e-01 4.46 -3.432993752e-01 4.48 -3.347746700e-01 4.50 -3.264092288e-01 4.52 -3.182011922e-01 4.54 -3.101486893e-01 4.56 -3.022498389e-01 4.58 -2.945027507e-01 4.60 -2.869055271e-01 4.62 -2.794562638e-01 4.64 -2.721530517e-01 4.66 -2.649939775e-01 4.68 -2.579771253e-01 4.70 -2.511005777e-01 4.72 -2.443624165e-01 4.74 -2.377607242e-01 4.76 -2.312935849e-01 4.78 -2.249590850e-01 4.80 -2.187553146e-01 4.82 -2.126803682e-01 4.84 -2.067323454e-01 4.86 -2.009093522e-01 4.88 -1.952095013e-01 4.90 -1.896309133e-01 4.92 -1.835859226e-01 4.94 -1.698364154e-01 4.96 -1.317057399e-01 4.98 -5.903740340e-02 5.00 -2.574645114e-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