# 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--ipr2 # 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 2024-11-27 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 -4.581789265e+02 0.92 -4.260495747e+02 0.94 -3.964381931e+02 0.96 -3.688037892e+02 0.98 -3.437451836e+02 1.00 -3.214605331e+02 1.02 -3.013032192e+02 1.04 -2.824983659e+02 1.06 -2.647783050e+02 1.08 -2.482740140e+02 1.10 -2.327484871e+02 1.12 -2.178150099e+02 1.14 -2.033647512e+02 1.16 -1.894392879e+02 1.18 -1.763215701e+02 1.20 -1.644058457e+02 1.22 -1.538110629e+02 1.24 -1.442905011e+02 1.26 -1.355485069e+02 1.28 -1.274222859e+02 1.30 -1.197912273e+02 1.32 -1.125323554e+02 1.34 -1.055409200e+02 1.36 -9.883342654e+01 1.38 -9.250374256e+01 1.40 -8.654709273e+01 1.42 -8.082028292e+01 1.44 -7.519353427e+01 1.46 -6.959417082e+01 1.48 -6.401151689e+01 1.50 -5.847716538e+01 1.52 -5.304273014e+01 1.54 -4.773675570e+01 1.56 -4.252576296e+01 1.58 -3.732132520e+01 1.60 -3.205479110e+01 1.62 -2.674697338e+01 1.64 -2.150072540e+01 1.66 -1.642043061e+01 1.68 -1.161322587e+01 1.70 -7.657489294e+00 1.72 -4.797711390e+00 1.74 -2.801318761e+00 1.76 -1.469847659e+00 1.78 -6.326090851e-01 1.80 -1.493533994e-01 1.82 9.083734140e-02 1.84 1.767739023e-01 1.86 1.780071001e-01 1.88 1.269276059e-01 1.90 8.996390386e-03 1.92 -1.905293315e-01 1.94 -4.539086065e-01 1.96 -7.484243407e-01 1.98 -1.047607563e+00 2.00 -1.333561449e+00 2.02 -1.597756581e+00 2.04 -1.838558600e+00 2.06 -2.059072166e+00 2.08 -2.262750931e+00 2.10 -2.452272812e+00 2.12 -2.629761011e+00 2.14 -2.796088988e+00 2.16 -2.950639098e+00 2.18 -3.091462732e+00 2.20 -3.215185061e+00 2.22 -3.319520975e+00 2.24 -3.404972214e+00 2.26 -3.472904211e+00 2.28 -3.524970997e+00 2.30 -3.563084026e+00 2.32 -3.589410706e+00 2.34 -3.605863638e+00 2.36 -3.614027341e+00 2.38 -3.615138618e+00 2.40 -3.609958481e+00 2.42 -3.599073660e+00 2.44 -3.583097020e+00 2.46 -3.562641323e+00 2.48 -3.538423631e+00 2.50 -3.511215158e+00 2.52 -3.481180014e+00 2.54 -3.448037749e+00 2.56 -3.411465692e+00 2.58 -3.371244685e+00 2.60 -3.327510104e+00 2.62 -3.280540244e+00 2.64 -3.230685152e+00 2.66 -3.178311128e+00 2.68 -3.123727964e+00 2.70 -3.067251424e+00 2.72 -3.009221456e+00 2.74 -2.949901816e+00 2.76 -2.889515552e+00 2.78 -2.828320394e+00 2.80 -2.766622225e+00 2.82 -2.704686512e+00 2.84 -2.642663333e+00 2.86 -2.580533764e+00 2.88 -2.518084618e+00 2.90 -2.455005351e+00 2.92 -2.391153317e+00 2.94 -2.326384769e+00 2.96 -2.260434501e+00 2.98 -2.192998807e+00 3.00 -2.123990546e+00 3.02 -2.053627424e+00 3.04 -1.982356322e+00 3.06 -1.910674372e+00 3.08 -1.839063155e+00 3.10 -1.767994196e+00 3.12 -1.697994415e+00 3.14 -1.629630054e+00 3.16 -1.563463552e+00 3.18 -1.500004041e+00 3.20 -1.439599727e+00 3.22 -1.382386532e+00 3.24 -1.328347608e+00 3.26 -1.277339667e+00 3.28 -1.229108667e+00 3.30 -1.183317564e+00 3.32 -1.139584915e+00 3.34 -1.097529334e+00 3.36 -1.056837479e+00 3.38 -1.017294259e+00 3.40 -9.787964449e-01 3.42 -9.413998939e-01 3.44 -9.052153710e-01 3.46 -8.703597164e-01 3.48 -8.369286290e-01 3.50 -8.049790369e-01 3.52 -7.745220741e-01 3.54 -7.455255946e-01 3.56 -7.179228724e-01 3.58 -6.916287627e-01 3.60 -6.665558029e-01 3.62 -6.426149064e-01 3.64 -6.197153742e-01 3.66 -5.977782675e-01 3.68 -5.767294873e-01 3.70 -5.564931605e-01 3.72 -5.369912782e-01 3.74 -5.181438354e-01 3.76 -4.998687820e-01 3.78 -4.820818370e-01 3.80 -4.646966272e-01 3.82 -4.476242619e-01 3.84 -4.307736197e-01 3.86 -4.140553784e-01 3.88 -3.974152513e-01 3.90 -3.808176662e-01 3.92 -3.642272729e-01 3.94 -3.476191946e-01 3.96 -3.309887982e-01 3.98 -3.143356317e-01 4.00 -2.976618037e-01 4.02 -2.809720562e-01 4.04 -2.642738292e-01 4.06 -2.475774077e-01 4.08 -2.308960288e-01 4.10 -2.142457350e-01 4.12 -1.976457128e-01 4.14 -1.811121116e-01 4.16 -1.646547318e-01 4.18 -1.482856435e-01 4.20 -1.320254944e-01 4.22 -1.159293220e-01 4.24 -1.000626907e-01 4.26 -8.476208598e-02 4.28 -7.082274590e-02 4.30 -5.885590163e-02 4.32 -4.922100135e-02 4.34 -4.203742286e-02 4.36 -3.720560349e-02 4.38 -3.443705924e-02 4.40 -3.329280323e-02 4.42 -3.322938579e-02 4.44 -3.365065675e-02 4.46 -3.396293710e-02 4.48 -3.362992160e-02 4.50 -3.222283325e-02 4.52 -2.946747061e-02 4.54 -2.532198606e-02 4.56 -1.995591463e-02 4.58 -1.367013342e-02 4.60 -6.836539297e-03 4.62 1.613284213e-04 4.64 6.981348093e-03 4.66 1.336059380e-02 4.68 1.913327475e-02 4.70 2.422807258e-02 4.72 2.864986173e-02 4.74 3.245330666e-02 4.76 3.571729144e-02 4.78 3.853354968e-02 4.80 4.099100776e-02 4.82 4.315636845e-02 4.84 4.508016437e-02 4.86 4.679887628e-02 4.88 4.833580549e-02 4.90 4.970182940e-02 4.92 5.089640268e-02 4.94 5.190914816e-02 4.96 5.272700877e-02 4.98 5.335397136e-02 5.00 5.378887317e-02 5.02 5.402318669e-02 5.04 5.404489681e-02 5.06 5.383964353e-02 5.08 5.338968878e-02 5.10 5.267563097e-02 5.12 5.167928338e-02 5.14 5.038659867e-02 5.16 4.879053603e-02 5.18 4.689339031e-02 5.20 4.470858617e-02 5.22 4.226200949e-02 5.24 3.959370749e-02 5.26 3.675229126e-02 5.28 3.379067768e-02 5.30 3.076305098e-02 5.32 2.772210929e-02 5.34 2.471693187e-02 5.36 2.179167430e-02 5.38 1.898502810e-02 5.40 1.633021881e-02 5.42 1.385509870e-02 5.44 1.158232759e-02 5.46 9.529141042e-03 5.48 7.707230831e-03 5.50 6.122614286e-03 5.52 4.775834437e-03 5.54 3.658485382e-03 5.56 2.748614936e-03 5.58 2.021180137e-03 5.60 1.450540246e-03 5.62 1.011954975e-03 5.64 6.823723033e-04 5.66 4.410269427e-04 5.68 2.698026888e-04 5.70 1.531595141e-04 5.72 7.802001396e-05 5.74 3.350908249e-05 5.76 1.063560231e-05 5.78 1.682015469e-06 5.80 -3.659125597e-10 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