# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr2Ni # 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 1.716166960e+02 0.90 1.578099916e+02 0.92 1.458338175e+02 0.94 1.364677035e+02 0.96 1.302208581e+02 0.98 1.260813494e+02 1.00 1.232700677e+02 1.02 1.217740972e+02 1.04 1.216828085e+02 1.06 1.231211531e+02 1.08 1.269296708e+02 1.10 1.334407005e+02 1.12 1.380205565e+02 1.14 1.394788781e+02 1.16 1.379951869e+02 1.18 1.340294025e+02 1.20 1.281976422e+02 1.22 1.211072428e+02 1.24 1.133785972e+02 1.26 1.055089643e+02 1.28 9.782780557e+01 1.30 9.053673410e+01 1.32 8.364085425e+01 1.34 7.695865838e+01 1.36 7.052347301e+01 1.38 6.436645278e+01 1.40 5.850722053e+01 1.42 5.289305140e+01 1.44 4.753850952e+01 1.46 4.246591329e+01 1.48 3.767979859e+01 1.50 3.319164822e+01 1.52 2.901499705e+01 1.54 2.518525698e+01 1.56 2.172489409e+01 1.58 1.864571680e+01 1.60 1.594323250e+01 1.62 1.359188169e+01 1.64 1.155644294e+01 1.66 9.802031760e+00 1.68 8.293228586e+00 1.70 6.990116755e+00 1.72 5.855961168e+00 1.74 4.860542405e+00 1.76 3.978575431e+00 1.78 3.190495800e+00 1.80 2.482169022e+00 1.82 1.843760401e+00 1.84 1.264452616e+00 1.86 7.257789766e-01 1.88 2.198502187e-01 1.90 -2.399954098e-01 1.92 -6.406901063e-01 1.94 -9.816591096e-01 1.96 -1.271042749e+00 1.98 -1.521843690e+00 2.00 -1.742298542e+00 2.02 -1.935879516e+00 2.04 -2.105507841e+00 2.06 -2.253800759e+00 2.08 -2.383712936e+00 2.10 -2.498260080e+00 2.12 -2.600119314e+00 2.14 -2.691488300e+00 2.16 -2.773835627e+00 2.18 -2.848426204e+00 2.20 -2.915370819e+00 2.22 -2.974574248e+00 2.24 -3.026272635e+00 2.26 -3.071207303e+00 2.28 -3.110576380e+00 2.30 -3.145731576e+00 2.32 -3.177514570e+00 2.34 -3.205984527e+00 2.36 -3.231146428e+00 2.38 -3.252981889e+00 2.40 -3.271160198e+00 2.42 -3.285280251e+00 2.44 -3.294984271e+00 2.46 -3.299845466e+00 2.48 -3.299392833e+00 2.50 -3.293145083e+00 2.52 -3.280570496e+00 2.54 -3.261132655e+00 2.56 -3.234388513e+00 2.58 -3.200467385e+00 2.60 -3.159785080e+00 2.62 -3.112998620e+00 2.64 -3.060814604e+00 2.66 -3.003972229e+00 2.68 -2.943236326e+00 2.70 -2.879411603e+00 2.72 -2.813329961e+00 2.74 -2.745789535e+00 2.76 -2.677517080e+00 2.78 -2.609211030e+00 2.80 -2.541608032e+00 2.82 -2.475407393e+00 2.84 -2.411126759e+00 2.86 -2.349228385e+00 2.88 -2.290091703e+00 2.90 -2.234019894e+00 2.92 -2.181099189e+00 2.94 -2.131300565e+00 2.96 -2.084569909e+00 2.98 -2.040738896e+00 3.00 -1.999485433e+00 3.02 -1.960462943e+00 3.04 -1.923328574e+00 3.06 -1.887741502e+00 3.08 -1.853359369e+00 3.10 -1.819837589e+00 3.12 -1.786828570e+00 3.14 -1.753980594e+00 3.16 -1.720936509e+00 3.18 -1.687407146e+00 3.20 -1.653321197e+00 3.22 -1.618642925e+00 3.24 -1.583349776e+00 3.26 -1.547479763e+00 3.28 -1.511140667e+00 3.30 -1.474544084e+00 3.32 -1.437991980e+00 3.34 -1.401781971e+00 3.36 -1.366093500e+00 3.38 -1.330939419e+00 3.40 -1.296269687e+00 3.42 -1.262072180e+00 3.44 -1.228403957e+00 3.46 -1.195310333e+00 3.48 -1.162785318e+00 3.50 -1.130820131e+00 3.52 -1.099405699e+00 3.54 -1.068532717e+00 3.56 -1.038191625e+00 3.58 -1.008372640e+00 3.60 -9.790657682e-01 3.62 -9.502608372e-01 3.64 -9.219474555e-01 3.66 -8.941150583e-01 3.68 -8.667529353e-01 3.70 -8.398502827e-01 3.72 -8.133973504e-01 3.74 -7.873890074e-01 3.76 -7.618210892e-01 3.78 -7.366891088e-01 3.80 -7.119888502e-01 3.82 -6.877154755e-01 3.84 -6.638647033e-01 3.86 -6.404314908e-01 3.88 -6.174114757e-01 3.90 -5.947993915e-01 3.92 -5.725908858e-01 3.94 -5.508017823e-01 3.96 -5.294831653e-01 3.98 -5.086909862e-01 4.00 -4.884802791e-01 4.02 -4.689053677e-01 4.04 -4.500226909e-01 4.06 -4.318872034e-01 4.08 -4.145527045e-01 4.10 -3.980671638e-01 4.12 -3.824358957e-01 4.14 -3.676446791e-01 4.16 -3.536770200e-01 4.18 -3.405218679e-01 4.20 -3.281677908e-01 4.22 -3.166024160e-01 4.24 -3.058054133e-01 4.26 -2.957625494e-01 4.28 -2.864616514e-01 4.30 -2.778924175e-01 4.32 -2.700451386e-01 4.34 -2.629081656e-01 4.36 -2.563855301e-01 4.38 -2.504569886e-01 4.40 -2.451607887e-01 4.42 -2.404944236e-01 4.44 -2.364012626e-01 4.46 -2.328037770e-01 4.48 -2.296308008e-01 4.50 -2.268426988e-01 4.52 -2.244810422e-01 4.54 -2.224966619e-01 4.56 -2.207030899e-01 4.58 -2.188556717e-01 4.60 -2.167802184e-01 4.62 -2.143910647e-01 4.64 -2.116402848e-01 4.66 -2.085540554e-01 4.68 -2.052609998e-01 4.70 -2.019799741e-01 4.72 -1.989421085e-01 4.74 -1.962942534e-01 4.76 -1.941807425e-01 4.78 -1.925264861e-01 4.80 -1.911040546e-01 4.82 -1.897030457e-01 4.84 -1.881628226e-01 4.86 -1.863799786e-01 4.88 -1.842890434e-01 4.90 -1.818554242e-01 4.92 -1.790775690e-01 4.94 -1.759594983e-01 4.96 -1.725078713e-01 4.98 -1.687308378e-01 5.00 -1.646369762e-01 5.02 -1.602342721e-01 5.04 -1.555290994e-01 5.06 -1.505060608e-01 5.08 -1.451731194e-01 5.10 -1.395613772e-01 5.12 -1.336906531e-01 5.14 -1.275697209e-01 5.16 -1.211964324e-01 5.18 -1.145579017e-01 5.20 -1.076310732e-01 5.22 -1.003842343e-01 5.24 -9.278036242e-02 5.26 -8.478365855e-02 5.28 -7.637097588e-02 5.30 -6.754979424e-02 5.32 -5.838298027e-02 5.34 -4.901673376e-02 5.36 -3.970114253e-02 5.38 -3.078076926e-02 5.40 -2.265064901e-02 5.42 -1.567803562e-02 5.44 -1.010681847e-02 5.46 -5.995378818e-03 5.48 -3.217889605e-03 5.50 -1.521435894e-03 5.52 -6.046349400e-04 5.54 -1.843316782e-04 5.56 -3.494203366e-05 5.58 -2.091989993e-06 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