# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Cr2Mn # 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 4.911886735e+02 0.86 4.545416007e+02 0.88 4.204765729e+02 0.90 3.888186983e+02 0.92 3.594045512e+02 0.94 3.320814604e+02 0.96 3.067068168e+02 0.98 2.831474030e+02 1.00 2.612787942e+02 1.02 2.409847976e+02 1.04 2.221569261e+02 1.06 2.046939040e+02 1.08 1.885011842e+02 1.10 1.734905159e+02 1.12 1.595795686e+02 1.14 1.466915478e+02 1.16 1.347548327e+02 1.18 1.237026378e+02 1.20 1.134726956e+02 1.22 1.040069600e+02 1.24 9.525134503e+01 1.26 8.715547277e+01 1.28 7.967239465e+01 1.30 7.275836251e+01 1.32 6.637261887e+01 1.34 6.047720035e+01 1.36 5.503675346e+01 1.38 5.001836210e+01 1.40 4.539138595e+01 1.42 4.112730374e+01 1.44 3.719954464e+01 1.46 3.358338692e+01 1.48 3.025584865e+01 1.50 2.719556909e+01 1.52 2.438269783e+01 1.54 2.179879155e+01 1.56 1.942671744e+01 1.58 1.725056327e+01 1.60 1.525555342e+01 1.62 1.342797052e+01 1.64 1.175509150e+01 1.66 1.022514487e+01 1.68 8.827210110e+00 1.70 7.551148534e+00 1.72 6.387550179e+00 1.74 5.327684086e+00 1.76 4.363451853e+00 1.78 3.487344214e+00 1.80 2.692400449e+00 1.82 1.972170473e+00 1.84 1.320679423e+00 1.86 7.323945787e-01 1.88 2.021935871e-01 1.90 -2.746896532e-01 1.92 -7.026887012e-01 1.94 -1.085896126e+00 1.96 -1.428086765e+00 1.98 -1.732741202e+00 2.00 -2.003067572e+00 2.02 -2.242021811e+00 2.04 -2.452326469e+00 2.06 -2.636488164e+00 2.08 -2.796813793e+00 2.10 -2.935425573e+00 2.12 -3.054274999e+00 2.14 -3.155155792e+00 2.16 -3.239715899e+00 2.18 -3.309459126e+00 2.20 -3.365726303e+00 2.22 -3.409742732e+00 2.24 -3.442638993e+00 2.26 -3.465456102e+00 2.28 -3.479154082e+00 2.30 -3.484617252e+00 2.32 -3.482659160e+00 2.34 -3.474028052e+00 2.36 -3.459411660e+00 2.38 -3.439441670e+00 2.40 -3.414697871e+00 2.42 -3.385712020e+00 2.44 -3.352971439e+00 2.46 -3.316922358e+00 2.48 -3.277973023e+00 2.50 -3.236496588e+00 2.52 -3.192833360e+00 2.54 -3.147274921e+00 2.56 -3.100063558e+00 2.58 -3.051421739e+00 2.60 -3.001555359e+00 2.62 -2.950654816e+00 2.64 -2.898896016e+00 2.66 -2.846441320e+00 2.68 -2.793440429e+00 2.70 -2.740031218e+00 2.72 -2.686340516e+00 2.74 -2.632484840e+00 2.76 -2.578571078e+00 2.78 -2.524697139e+00 2.80 -2.470952553e+00 2.82 -2.417419037e+00 2.84 -2.364171029e+00 2.86 -2.311276179e+00 2.88 -2.258795823e+00 2.90 -2.206785409e+00 2.92 -2.155294913e+00 2.94 -2.104369220e+00 2.96 -2.054048477e+00 2.98 -2.004368435e+00 3.00 -1.955360757e+00 3.02 -1.907053315e+00 3.04 -1.859470460e+00 3.06 -1.812633285e+00 3.08 -1.766559858e+00 3.10 -1.721265451e+00 3.12 -1.676762750e+00 3.14 -1.633062048e+00 3.16 -1.590171432e+00 3.18 -1.548096952e+00 3.20 -1.506842781e+00 3.22 -1.466411367e+00 3.24 -1.426803572e+00 3.26 -1.388018799e+00 3.28 -1.350055121e+00 3.30 -1.312909386e+00 3.32 -1.276577333e+00 3.34 -1.241053682e+00 3.36 -1.206332233e+00 3.38 -1.172405950e+00 3.40 -1.139267040e+00 3.42 -1.106907030e+00 3.44 -1.075316836e+00 3.46 -1.044486830e+00 3.48 -1.014406897e+00 3.50 -9.850664934e-01 3.52 -9.564547006e-01 3.54 -9.285602711e-01 3.56 -9.013716758e-01 3.58 -8.748771448e-01 3.60 -8.490647073e-01 3.62 -8.239222269e-01 3.64 -7.994374354e-01 3.66 -7.755979639e-01 3.68 -7.523913711e-01 3.70 -7.298051697e-01 3.72 -7.078268508e-01 3.74 -6.864439063e-01 3.76 -6.656438494e-01 3.78 -6.454142335e-01 3.80 -6.257426695e-01 3.82 -6.065787280e-01 3.84 -5.846069476e-01 3.86 -5.449466232e-01 3.88 -4.735688362e-01 3.90 -4.192327575e-01 3.92 -4.064733792e-01 3.94 -3.940691856e-01 3.96 -3.820121570e-01 3.98 -3.702943402e-01 4.00 -3.589078569e-01 4.02 -3.478449107e-01 4.04 -3.370977936e-01 4.06 -3.266588917e-01 4.08 -3.165206905e-01 4.10 -3.066757794e-01 4.12 -2.971168558e-01 4.14 -2.878367287e-01 4.16 -2.788283216e-01 4.18 -2.700846755e-01 4.20 -2.615989506e-01 4.22 -2.533644288e-01 4.24 -2.453745145e-01 4.26 -2.376227364e-01 4.28 -2.301027480e-01 4.30 -2.228083282e-01 4.32 -2.157333819e-01 4.34 -2.088719398e-01 4.36 -2.022181583e-01 4.38 -1.957663193e-01 4.40 -1.895108298e-01 4.42 -1.829420274e-01 4.44 -1.698186109e-01 4.46 -1.352634662e-01 4.48 -6.650981262e-02 4.50 -4.221915147e-23 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 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