# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--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 -2.141459753e+02 0.92 -2.050298794e+02 0.94 -1.954111450e+02 0.96 -1.852923988e+02 0.98 -1.757558889e+02 1.00 -1.674333865e+02 1.02 -1.600214685e+02 1.04 -1.529169357e+02 1.06 -1.459854439e+02 1.08 -1.394371553e+02 1.10 -1.330899628e+02 1.12 -1.266119324e+02 1.14 -1.199490153e+02 1.16 -1.131975708e+02 1.18 -1.066953312e+02 1.20 -1.008913255e+02 1.22 -9.595928569e+01 1.24 -9.170414704e+01 1.26 -8.785796775e+01 1.28 -8.427459104e+01 1.30 -8.084998456e+01 1.32 -7.747775084e+01 1.34 -7.406971870e+01 1.36 -7.065897185e+01 1.38 -6.735595613e+01 1.40 -6.417247477e+01 1.42 -6.098172246e+01 1.44 -5.766783354e+01 1.46 -5.417031032e+01 1.48 -5.049061837e+01 1.50 -4.667249326e+01 1.52 -4.277969058e+01 1.54 -3.885289732e+01 1.56 -3.487077576e+01 1.58 -3.075704205e+01 1.60 -2.645518638e+01 1.62 -2.199816350e+01 1.64 -1.750069861e+01 1.66 -1.307669640e+01 1.68 -8.862805665e+00 1.70 -5.497870662e+00 1.72 -3.115205927e+00 1.74 -1.501002207e+00 1.76 -4.763955688e-01 1.78 1.150987162e-01 1.80 4.025547842e-01 1.82 4.880680992e-01 1.84 4.534106680e-01 1.86 3.623444601e-01 1.88 2.423546386e-01 1.90 7.507878984e-02 1.92 -1.571963376e-01 1.94 -4.400867798e-01 1.96 -7.444356364e-01 1.98 -1.047143508e+00 2.00 -1.333561453e+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 -9.787964448e-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 1.613284218e-04 4.64 6.981348094e-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 1.682015470e-06 5.80 -3.659125579e-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