# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Kushnerov-O-I-Ryabtsev-S-I-Bashev-V-F--Co-Cr-Fe-Ni-Mn-Al # implementation = 2025--Kushnerov-O-I--Co-Cr-Fe-Ni-Mn-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 nan 0.92 nan 0.94 nan 0.96 2.972618801e+02 0.98 2.725145866e+02 1.00 2.503292997e+02 1.02 2.300176186e+02 1.04 2.111576049e+02 1.06 1.942489571e+02 1.08 1.788036662e+02 1.10 1.646256104e+02 1.12 1.514303960e+02 1.14 1.392153559e+02 1.16 1.281660195e+02 1.18 1.179701274e+02 1.20 1.088398165e+02 1.22 1.002019060e+02 1.24 9.213052249e+01 1.26 8.482351586e+01 1.28 7.808318730e+01 1.30 7.192384154e+01 1.32 6.607250422e+01 1.34 6.085157119e+01 1.36 5.585458777e+01 1.38 5.127215318e+01 1.40 4.701386636e+01 1.42 4.308225416e+01 1.44 3.968337708e+01 1.46 3.654623404e+01 1.48 3.339936194e+01 1.50 3.049224301e+01 1.52 2.785502810e+01 1.54 2.552959266e+01 1.56 2.321449045e+01 1.58 2.111505018e+01 1.60 1.913449619e+01 1.62 1.730442585e+01 1.64 1.561347403e+01 1.66 1.409812926e+01 1.68 1.273010589e+01 1.70 1.138540441e+01 1.72 1.014385482e+01 1.74 9.112244417e+00 1.76 8.044708152e+00 1.78 7.060038243e+00 1.80 6.152159615e+00 1.82 5.378633861e+00 1.84 4.602067258e+00 1.86 4.048710924e+00 1.88 3.377634488e+00 1.90 2.760761155e+00 1.92 2.194149888e+00 1.94 1.732630422e+00 1.96 1.251267796e+00 1.98 8.103597086e-01 2.00 4.069700033e-01 2.02 3.837512726e-02 2.04 -2.979520734e-01 2.06 -6.043572269e-01 2.08 -8.830180990e-01 2.10 -1.063574087e+00 2.12 -1.258342758e+00 2.14 -1.473207462e+00 2.16 -1.667020413e+00 2.18 -1.841331317e+00 2.20 -1.997580927e+00 2.22 -2.137108913e+00 2.24 -2.144151376e+00 2.26 -2.261886483e+00 2.28 -2.365834300e+00 2.30 -2.457034955e+00 2.32 -2.536456211e+00 2.34 -2.604998546e+00 2.36 -2.663499854e+00 2.38 -2.712739806e+00 2.40 -2.753443897e+00 2.42 -2.786287194e+00 2.44 -2.761029886e+00 2.46 -2.783549528e+00 2.48 -2.799716643e+00 2.50 -2.810054170e+00 2.52 -2.733142056e+00 2.54 -2.738340644e+00 2.56 -2.738754181e+00 2.58 -2.734793038e+00 2.60 -2.726838885e+00 2.62 -2.715246615e+00 2.64 -2.700346145e+00 2.66 -2.682444091e+00 2.68 -2.661825327e+00 2.70 -2.638754439e+00 2.72 -2.613477089e+00 2.74 -2.556677407e+00 2.76 -2.529314576e+00 2.78 -2.500287481e+00 2.80 -2.469783152e+00 2.82 -2.437974939e+00 2.84 -2.405023425e+00 2.86 -2.371077278e+00 2.88 -2.336274044e+00 2.90 -2.300740891e+00 2.92 -2.264595303e+00 2.94 -2.227945731e+00 2.96 -2.190892195e+00 2.98 -2.153526854e+00 3.00 -2.115934533e+00 3.02 -2.078193222e+00 3.04 -2.040374533e+00 3.06 -2.002544139e+00 3.08 -1.964762172e+00 3.10 -1.927083608e+00 3.12 -1.889558615e+00 3.14 -1.852232885e+00 3.16 -1.798660177e+00 3.18 -1.762754116e+00 3.20 -1.727111526e+00 3.22 -1.691765747e+00 3.24 -1.656746860e+00 3.26 -1.622081914e+00 3.28 -1.587795143e+00 3.30 -1.469580071e+00 3.32 -1.440132856e+00 3.34 -1.410931081e+00 3.36 -1.381998485e+00 3.38 -1.353356464e+00 3.40 -1.325024230e+00 3.42 -1.297018959e+00 3.44 -1.269355936e+00 3.46 -1.242048683e+00 3.48 -1.215109087e+00 3.50 -1.188547511e+00 3.52 -1.162372910e+00 3.54 -1.136592926e+00 3.56 -1.111213989e+00 3.58 -1.086241403e+00 3.60 -1.061679432e+00 3.62 -1.037531377e+00 3.64 -1.013799652e+00 3.66 -9.904858520e-01 3.68 -9.675908147e-01 3.70 -9.451146848e-01 3.72 -9.230569684e-01 3.74 -9.014165862e-01 3.76 -8.801919227e-01 3.78 -8.593808725e-01 3.80 -8.389808832e-01 3.82 -8.189889956e-01 3.84 -7.994018815e-01 3.86 -7.192947336e-01 3.88 -7.029468018e-01 3.90 -6.868938075e-01 3.92 -6.711351870e-01 3.94 -6.556700069e-01 3.96 -6.404969943e-01 3.98 -6.256145652e-01 4.00 -6.110208514e-01 4.02 -5.967137251e-01 4.04 -5.826908223e-01 4.06 -5.689495649e-01 4.08 -5.554871808e-01 4.10 -5.423007233e-01 4.12 -5.293870887e-01 4.14 -5.167430332e-01 4.16 -5.043651882e-01 4.18 -4.922500750e-01 4.20 -4.803941183e-01 4.22 -4.687936586e-01 4.24 -4.574449644e-01 4.26 -4.463442424e-01 4.28 -4.354876483e-01 4.30 -4.248712961e-01 4.32 -4.144912664e-01 4.34 -4.043436149e-01 4.36 -3.944243800e-01 4.38 -3.847295892e-01 4.40 -3.752552663e-01 4.42 -3.659974364e-01 4.44 -3.569521321e-01 4.46 -3.481153981e-01 4.48 -3.394832960e-01 4.50 -3.310519085e-01 4.52 -3.228173430e-01 4.54 -3.147757354e-01 4.56 -3.069232533e-01 4.58 -2.992560987e-01 4.60 -2.917705108e-01 4.62 -2.844627684e-01 4.64 -2.773291918e-01 4.66 -2.703661451e-01 4.68 -2.635700374e-01 4.70 -2.569373248e-01 4.72 -2.504645114e-01 4.74 -2.441481505e-01 4.76 -2.379848455e-01 4.78 -2.319712512e-01 4.80 -2.261040739e-01 4.82 -2.203800723e-01 4.84 -2.147960578e-01 4.86 -2.093488950e-01 4.88 -2.040355020e-01 4.90 -1.988528504e-01 4.92 -1.937979651e-01 4.94 -1.888679250e-01 4.96 -1.840598623e-01 4.98 -1.793709624e-01 5.00 -1.747984641e-01 5.02 -1.703396587e-01 5.04 -1.659918904e-01 5.06 -1.617525551e-01 5.08 -1.576191006e-01 5.10 -1.535890261e-01 5.12 -1.496598813e-01 5.14 -1.458292662e-01 5.16 -1.420948304e-01 5.18 -1.384542727e-01 5.20 -1.349053401e-01 5.22 -1.314458278e-01 5.24 -1.280735779e-01 5.26 -1.247864791e-01 5.28 -1.215824660e-01 5.30 -1.184595183e-01 5.32 -1.154156601e-01 5.34 -1.124489594e-01 5.36 -1.095575273e-01 5.38 -1.067395169e-01 5.40 -1.039931232e-01 5.42 -1.013165820e-01 5.44 -9.870816932e-02 5.46 -8.353128222e-02 5.48 -8.145716909e-02 5.50 -7.943343386e-02 5.52 -7.745891038e-02 5.54 -7.553245646e-02 5.56 -7.365295357e-02 5.58 -7.181930654e-02 5.60 -7.003044315e-02 5.62 -6.828531386e-02 5.64 -6.658289140e-02 5.66 -6.492217046e-02 5.68 -6.330216733e-02 5.70 -6.172191955e-02 5.72 -6.018048555e-02 5.74 -5.867694428e-02 5.76 -5.721039491e-02 5.78 -5.577995641e-02 5.80 -5.438476724e-02 5.82 -5.302398501e-02 5.84 -5.169678608e-02 5.86 -5.040236527e-02 5.88 -4.913993546e-02 5.90 -4.790872731e-02 5.92 -4.670798886e-02 5.94 -4.553698524e-02 5.96 -4.439499832e-02 5.98 -4.328132637e-02 6.00 -4.219528375e-02