# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = CSi2 # 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 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 8.114978508e+01 0.92 7.088776913e+01 0.94 6.197834133e+01 0.96 5.427247791e+01 0.98 4.762982936e+01 1.00 4.192027112e+01 1.02 3.702467376e+01 1.04 3.283511761e+01 1.06 2.925472027e+01 1.08 2.619720595e+01 1.10 2.358630263e+01 1.12 2.135503829e+01 1.14 1.944498613e+01 1.16 1.780549061e+01 1.18 1.639290382e+01 1.20 1.516984798e+01 1.22 1.410451463e+01 1.24 1.317001070e+01 1.26 1.234375322e+01 1.28 1.160691495e+01 1.30 1.094392209e+01 1.32 1.034200083e+01 1.34 9.790771982e+00 1.36 9.281890609e+00 1.38 8.808726972e+00 1.40 8.366086242e+00 1.42 7.949963203e+00 1.44 7.557328453e+00 1.46 7.185943351e+00 1.48 6.834199791e+00 1.50 6.500931962e+00 1.52 6.185132291e+00 1.54 5.885850709e+00 1.56 5.602189595e+00 1.58 5.333300876e+00 1.60 5.078383268e+00 1.62 4.836679687e+00 1.64 4.607474794e+00 1.66 4.390092680e+00 1.68 4.183894683e+00 1.70 3.988277323e+00 1.72 3.802670348e+00 1.74 3.626534896e+00 1.76 3.459361756e+00 1.78 3.300669721e+00 1.80 3.150004044e+00 1.82 3.006934965e+00 1.84 2.871056330e+00 1.86 2.741984284e+00 1.88 2.619356036e+00 1.90 2.502828691e+00 1.92 2.392078152e+00 1.94 2.286798075e+00 1.96 2.186698890e+00 1.98 2.091506868e+00 2.00 2.000963251e+00 2.02 1.914823416e+00 2.04 1.832856100e+00 2.06 1.754842654e+00 2.08 1.680576352e+00 2.10 1.609861724e+00 2.12 1.542513943e+00 2.14 1.478358227e+00 2.16 1.417229289e+00 2.18 1.358970811e+00 2.20 1.303434950e+00 2.22 1.250481867e+00 2.24 1.199979285e+00 2.26 1.151802075e+00 2.28 1.105831857e+00 2.30 1.061956630e+00 2.32 1.020070420e+00 2.34 9.800729459e-01 2.36 9.418693079e-01 2.38 9.053696895e-01 2.40 8.704890777e-01 2.42 8.371469985e-01 2.44 8.052672675e-01 2.46 7.747777531e-01 2.48 7.456101545e-01 2.50 7.176997908e-01 2.52 6.909854021e-01 2.54 6.654089619e-01 2.56 6.409155000e-01 2.58 6.174529343e-01 2.60 5.949719136e-01 2.62 5.734256673e-01 2.64 5.527698646e-01 2.66 5.329624817e-01 2.68 5.139636749e-01 2.70 4.957356627e-01 2.72 4.782426132e-01 2.74 4.614505375e-01 2.76 4.453271905e-01 2.78 4.298419753e-01 2.80 4.149658546e-01 2.82 4.006712659e-01 2.84 3.869320417e-01 2.86 3.737233345e-01 2.88 3.610215456e-01 2.90 3.488042576e-01 2.92 3.370501711e-01 2.94 3.257390449e-01 2.96 3.148516393e-01 2.98 3.043696624e-01 3.00 2.942757196e-01 3.02 2.845532660e-01 3.04 2.751865612e-01 3.06 2.661606267e-01 3.08 2.574612055e-01 3.10 2.490747242e-01 3.12 2.409882569e-01 3.14 2.331894912e-01 3.16 2.256666965e-01 3.18 2.184086929e-01 3.20 2.114048232e-01 3.22 2.046449256e-01 3.24 1.981193078e-01 3.26 1.918187232e-01 3.28 1.857343475e-01 3.30 1.798577576e-01 3.32 1.741809109e-01 3.34 1.686961257e-01 3.36 1.633960633e-01 3.38 1.582737105e-01 3.40 1.533223631e-01 3.42 1.485356109e-01 3.44 1.439073223e-01 3.46 1.394316312e-01 3.48 1.351029234e-01 3.50 1.309158244e-01 3.52 1.268651875e-01 3.54 1.229460831e-01 3.56 1.191537874e-01 3.58 1.154837734e-01 3.60 1.119317006e-01 3.62 1.084934068e-01 3.64 1.051648989e-01 3.66 1.019423457e-01 3.68 9.882206954e-02 3.70 9.580053969e-02 3.72 9.287436518e-02 3.74 9.004028850e-02 3.76 8.729517941e-02 3.78 8.463602916e-02 3.80 8.205994494e-02 3.82 7.956414470e-02 3.84 7.714595215e-02 3.86 7.480279208e-02 3.88 7.253218586e-02 3.90 7.033174722e-02 3.92 6.819917823e-02 3.94 6.613226544e-02 3.96 6.412887625e-02 3.98 6.218695550e-02 4.00 6.030452210e-02 4.02 5.847966599e-02 4.04 5.671054513e-02 4.06 5.499538265e-02 4.08 5.333246422e-02 4.10 5.172013544e-02 4.12 5.015679941e-02 4.14 4.864091445e-02 4.16 4.717099183e-02 4.18 4.574559369e-02 4.20 4.436333104e-02 4.22 4.302286184e-02 4.24 4.172288915e-02 4.26 4.046215942e-02 4.28 3.923946082e-02 4.30 3.805362162e-02 4.32 3.690350870e-02 4.34 3.578802613e-02 4.36 3.470611371e-02 4.38 3.365674571e-02 4.40 3.263892960e-02 4.42 3.165170478e-02 4.44 3.069414151e-02 4.46 2.976533974e-02 4.48 2.886442804e-02 4.50 2.799056264e-02 4.52 2.714292641e-02 4.54 2.632072795e-02 4.56 2.552320065e-02 4.58 2.474960189e-02 4.60 2.399921220e-02 4.62 2.327133444e-02 4.64 2.256529307e-02 4.66 2.188043339e-02 4.68 2.121612090e-02 4.70 2.057174056e-02 4.72 1.994669618e-02 4.74 1.934040977e-02 4.76 1.875232100e-02 4.78 1.818188654e-02 4.80 1.762857959e-02 4.82 1.709188927e-02 4.84 1.657132017e-02 4.86 1.606639182e-02 4.88 1.557663822e-02 4.90 1.510160739e-02 4.92 1.439736351e-02 4.94 1.054028436e-02 4.96 -1.710698115e-03 4.98 -1.586438772e-02 5.00 -4.671135022e-23 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