# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Co2Cr # 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 nan 0.92 -4.260456856e+02 0.94 -3.963944150e+02 0.96 -3.686794635e+02 0.98 -3.437394689e+02 1.00 -3.213657109e+02 1.02 -3.012955793e+02 1.04 -2.824514380e+02 1.06 -2.647249189e+02 1.08 -2.482558317e+02 1.10 -2.327212683e+02 1.12 -2.177798778e+02 1.14 -2.032983457e+02 1.16 -1.893906552e+02 1.18 -1.762958197e+02 1.20 -1.643700682e+02 1.22 -1.537531942e+02 1.24 -1.442741995e+02 1.26 -1.354208215e+02 1.28 -1.274199204e+02 1.30 -1.197912274e+02 1.32 -1.125312626e+02 1.34 -1.055176661e+02 1.36 -9.882783467e+01 1.38 -9.244437553e+01 1.40 -8.654696966e+01 1.42 -8.080946779e+01 1.44 -7.512405857e+01 1.46 -6.959405412e+01 1.48 -6.400761489e+01 1.50 -5.846777821e+01 1.52 -5.304268722e+01 1.54 -4.773011085e+01 1.56 -4.248327125e+01 1.58 -3.730495617e+01 1.60 -3.205436314e+01 1.62 -2.673660303e+01 1.64 -2.145379661e+01 1.66 -1.642043009e+01 1.68 -1.161318611e+01 1.70 -7.652574036e+00 1.72 -4.775265688e+00 1.74 -2.799736799e+00 1.76 -1.469847443e+00 1.78 -6.326084415e-01 1.80 -1.492499367e-01 1.82 9.090017184e-02 1.84 1.767738845e-01 1.86 1.780071171e-01 1.88 1.269275330e-01 1.90 8.996307831e-03 1.92 -1.905293237e-01 1.94 -4.539129182e-01 1.96 -7.488787800e-01 1.98 -1.050184047e+00 2.00 -1.336417177e+00 2.02 -1.597756582e+00 2.04 -1.838558606e+00 2.06 -2.059086003e+00 2.08 -2.263324181e+00 2.10 -2.455107191e+00 2.12 -2.637684056e+00 2.14 -2.796088970e+00 2.16 -2.950639098e+00 2.18 -3.091462730e+00 2.20 -3.215185057e+00 2.22 -3.319520984e+00 2.24 -3.404972202e+00 2.26 -3.472926173e+00 2.28 -3.525367722e+00 2.30 -3.564748556e+00 2.32 -3.593776823e+00 2.34 -3.606283226e+00 2.36 -3.615707201e+00 2.38 -3.619442935e+00 2.40 -3.609958488e+00 2.42 -3.599073656e+00 2.44 -3.583096996e+00 2.46 -3.562641331e+00 2.48 -3.538423629e+00 2.50 -3.511215165e+00 2.52 -3.481180893e+00 2.54 -3.448089462e+00 2.56 -3.411736950e+00 2.58 -3.372025027e+00 2.60 -3.327510110e+00 2.62 -3.280540247e+00 2.64 -3.230685154e+00 2.66 -3.178311154e+00 2.68 -3.123727948e+00 2.70 -3.067251408e+00 2.72 -3.009221457e+00 2.74 -2.949901811e+00 2.76 -2.889515540e+00 2.78 -2.828320389e+00 2.80 -2.766622208e+00 2.82 -2.704686520e+00 2.84 -2.642663331e+00 2.86 -2.580533757e+00 2.88 -2.518084616e+00 2.90 -2.455005335e+00 2.92 -2.391160243e+00 2.94 -2.326447387e+00 2.96 -2.260647038e+00 2.98 -2.193484004e+00 3.00 -2.124419923e+00 3.02 -2.053627392e+00 3.04 -1.982358154e+00 3.06 -1.910730942e+00 3.08 -1.839322444e+00 3.10 -1.768687645e+00 3.12 -1.699428686e+00 3.14 -1.629630046e+00 3.16 -1.563463579e+00 3.18 -1.500004050e+00 3.20 -1.439599702e+00 3.22 -1.382386551e+00 3.24 -1.328347596e+00 3.26 -1.277339610e+00 3.28 -1.229108612e+00 3.30 -1.183317585e+00 3.32 -1.139584958e+00 3.34 -1.097529332e+00 3.36 -1.056837477e+00 3.38 -1.017294270e+00 3.40 -9.787964233e-01 3.42 -9.413998733e-01 3.44 -9.052153499e-01 3.46 -8.703596995e-01 3.48 -8.369286016e-01 3.50 -8.049790063e-01 3.52 -7.745221023e-01 3.54 -7.455256167e-01 3.56 -7.179228110e-01 3.58 -6.916253831e-01 3.60 -6.665328693e-01 3.62 -6.425351478e-01 3.64 -6.195125190e-01 3.66 -5.973486525e-01 3.68 -5.767295098e-01 3.70 -5.564931546e-01 3.72 -5.369912730e-01 3.74 -5.181438303e-01 3.76 -4.998687803e-01 3.78 -4.820818824e-01 3.80 -4.646966043e-01 3.82 -4.476242452e-01 3.84 -4.307736135e-01 3.86 -4.140553616e-01 3.88 -3.974152337e-01 3.90 -3.808177032e-01 3.92 -3.642272913e-01 3.94 -3.476192460e-01 3.96 -3.309887986e-01 3.98 -3.143356110e-01 4.00 -2.976618002e-01 4.02 -2.809720424e-01 4.04 -2.642737948e-01 4.06 -2.475774315e-01 4.08 -2.308960042e-01 4.10 -2.142457557e-01 4.12 -1.976456787e-01 4.14 -1.811120810e-01 4.16 -1.646547235e-01 4.18 -1.482856304e-01 4.20 -1.320255165e-01 4.22 -1.159292857e-01 4.24 -1.000626795e-01 4.26 -8.476209234e-02 4.28 -7.082273825e-02 4.30 -5.885590531e-02 4.32 -4.922098911e-02 4.34 -4.203742566e-02 4.36 -3.720560620e-02 4.38 -3.443707126e-02 4.40 -3.329280021e-02 4.42 -3.322937794e-02 4.44 -3.365065447e-02 4.46 -3.396295673e-02 4.48 -3.362993624e-02 4.50 -3.222286214e-02 4.52 -2.946747499e-02 4.54 -2.532198317e-02 4.56 -1.995591410e-02 4.58 -1.367013008e-02 4.60 -6.836563429e-03 4.62 1.613127284e-04 4.64 6.981334894e-03 4.66 1.336058601e-02 4.68 1.913326507e-02 4.70 2.422806932e-02 4.72 2.864985201e-02 4.74 3.245329755e-02 4.76 3.571730044e-02 4.78 3.853354886e-02 4.80 4.099100821e-02 4.82 4.315636262e-02 4.84 4.508016339e-02 4.86 4.679887346e-02 4.88 4.833581749e-02 4.90 4.970182621e-02 4.92 5.089640088e-02 4.94 5.190915362e-02 4.96 5.272701038e-02 4.98 5.335397635e-02 5.00 5.378885247e-02 5.02 5.402319304e-02 5.04 5.404491262e-02 5.06 5.384128158e-02 5.08 5.340116046e-02 5.10 5.271729352e-02 5.12 5.178862392e-02 5.14 5.062198118e-02 5.16 4.923391614e-02 5.18 4.765190199e-02 5.20 4.470857268e-02 5.22 4.226201979e-02 5.24 3.959371076e-02 5.26 3.675229110e-02 5.28 3.379068212e-02 5.30 3.076304259e-02 5.32 2.772209913e-02 5.34 2.471694512e-02 5.36 2.179168416e-02 5.38 1.898502887e-02 5.40 1.633022767e-02 5.42 1.385510069e-02 5.44 1.158229995e-02 5.46 9.529135245e-03 5.48 7.707236716e-03 5.50 6.122590120e-03 5.52 4.775835217e-03 5.54 3.658466506e-03 5.56 2.748624319e-03 5.58 2.021159255e-03 5.60 1.450545266e-03 5.62 1.011947978e-03 5.64 6.823705899e-04 5.66 4.410534788e-04 5.68 2.697942775e-04 5.70 1.531365118e-04 5.72 7.802638684e-05 5.74 3.351755213e-05 5.76 1.061586745e-05 5.78 1.664226454e-06 5.80 -6.308905113e-10 5.82 -5.421347537e-07 5.84 -5.935027148e-06 5.86 -2.220682868e-05 5.88 -5.531222713e-05 5.90 -1.112576565e-04 5.92 -1.959711213e-04 5.94 -3.154626813e-04 5.96 -4.756784146e-04 5.98 -6.824145144e-04 6.00 -4.458697556e-04