# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ni # implementation = 2025--Sharifi-H--Fe-Ni--LAMMPS--ipr1 # composition = Fe2Ni # 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 2025-07-01 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 6.882738396e+02 0.92 6.277243334e+02 0.94 5.722262672e+02 0.96 5.215942271e+02 0.98 4.763062405e+02 1.00 4.361742075e+02 1.02 4.002700648e+02 1.04 3.678704766e+02 1.06 3.384124810e+02 1.08 3.114588891e+02 1.10 2.866702548e+02 1.12 2.637824037e+02 1.14 2.425885637e+02 1.16 2.229252752e+02 1.18 2.046614078e+02 1.20 1.876896827e+02 1.22 1.719202111e+02 1.24 1.572756411e+02 1.26 1.436875642e+02 1.28 1.310939148e+02 1.30 1.194371316e+02 1.32 1.086628983e+02 1.34 9.871931878e+01 1.36 8.955641172e+01 1.38 8.112583287e+01 1.40 7.338075347e+01 1.42 6.627584236e+01 1.44 5.976731638e+01 1.46 5.381302163e+01 1.48 4.837252705e+01 1.50 4.340721552e+01 1.52 3.888036349e+01 1.54 3.475720302e+01 1.56 3.100496115e+01 1.58 2.759287832e+01 1.60 2.449220569e+01 1.62 2.167618425e+01 1.64 1.912000436e+01 1.66 1.680074774e+01 1.68 1.469731948e+01 1.70 1.279036974e+01 1.72 1.106220077e+01 1.74 9.496616833e+00 1.76 8.078791906e+00 1.78 6.795190102e+00 1.80 5.633485769e+00 1.82 4.582488436e+00 1.84 3.632064276e+00 1.86 2.773056144e+00 1.88 1.997205295e+00 1.90 1.297079475e+00 1.92 6.660022244e-01 1.94 9.797872925e-02 1.96 -4.124264007e-01 1.98 -8.701895272e-01 2.00 -1.279870277e+00 2.02 -1.645646320e+00 2.04 -1.971345301e+00 2.06 -2.260474016e+00 2.08 -2.516245140e+00 2.10 -2.741601763e+00 2.12 -2.939239804e+00 2.14 -3.111628171e+00 2.16 -3.261026199e+00 2.18 -3.389502692e+00 2.20 -3.498952390e+00 2.22 -3.591110414e+00 2.24 -3.667565490e+00 2.26 -3.729772108e+00 2.28 -3.779061661e+00 2.30 -3.816652647e+00 2.32 -3.843660059e+00 2.34 -3.861103970e+00 2.36 -3.869917422e+00 2.38 -3.870953667e+00 2.40 -3.864992799e+00 2.42 -3.852750187e+00 2.44 -3.834886286e+00 2.46 -3.812004743e+00 2.48 -3.784655756e+00 2.50 -3.753340623e+00 2.52 -3.718515898e+00 2.54 -3.680597215e+00 2.56 -3.639962780e+00 2.58 -3.596956688e+00 2.60 -3.551892631e+00 2.62 -3.505053175e+00 2.64 -3.456695852e+00 2.66 -3.407055554e+00 2.68 -3.356344522e+00 2.70 -3.304755068e+00 2.72 -3.252461299e+00 2.74 -3.199620707e+00 2.76 -3.146375616e+00 2.78 -3.092854507e+00 2.80 -3.039173233e+00 2.82 -2.985436130e+00 2.84 -2.931737032e+00 2.86 -2.878160199e+00 2.88 -2.824781164e+00 2.90 -2.771667515e+00 2.92 -2.718879599e+00 2.94 -2.666471173e+00 2.96 -2.614489995e+00 2.98 -2.562978366e+00 3.00 -2.511973624e+00 3.02 -2.461508593e+00 3.04 -2.411611999e+00 3.06 -2.362308843e+00 3.08 -2.313620744e+00 3.10 -2.265566251e+00 3.12 -2.218161133e+00 3.14 -2.171418633e+00 3.16 -2.125349710e+00 3.18 -2.079963252e+00 3.20 -2.035266275e+00 3.22 -1.991264101e+00 3.24 -1.947960523e+00 3.26 -1.905357953e+00 3.28 -1.863457555e+00 3.30 -1.822259374e+00 3.32 -1.781762442e+00 3.34 -1.741964884e+00 3.36 -1.702864010e+00 3.38 -1.664456397e+00 3.40 -1.626737970e+00 3.42 -1.589704067e+00 3.44 -1.553349505e+00 3.46 -1.517668639e+00 3.48 -1.482655409e+00 3.50 -1.448303394e+00 3.52 -1.414605849e+00 3.54 -1.381555749e+00 3.56 -1.349145821e+00 3.58 -1.317368578e+00 3.60 -1.286216347e+00 3.62 -1.255681298e+00 3.64 -1.225755464e+00 3.66 -1.196430766e+00 3.68 -1.167699032e+00 3.70 -1.139552014e+00 3.72 -1.111981406e+00 3.74 -1.084978857e+00 3.76 -1.058535984e+00 3.78 -1.032644387e+00 3.80 -1.007295657e+00 3.82 -9.824813866e-01 3.84 -9.581931799e-01 3.86 -9.344226600e-01 3.88 -9.111614768e-01 3.90 -8.884013132e-01 3.92 -8.661338914e-01 3.94 -8.443509784e-01 3.96 -8.230443910e-01 3.98 -8.022060003e-01 4.00 -7.818277357e-01 4.02 -7.619015884e-01 4.04 -7.424196154e-01 4.06 -7.233739415e-01 4.08 -7.047567631e-01 4.10 -6.865603496e-01 4.12 -6.687770464e-01 4.14 -6.513992765e-01 4.16 -6.344195422e-01 4.18 -6.178304270e-01 4.20 -6.016245967e-01 4.22 -5.857948007e-01 4.24 -5.703338733e-01 4.26 -5.551079277e-01 4.28 -5.374508444e-01 4.30 -5.061348517e-01 4.32 -4.192645850e-01 4.34 -3.667890311e-01 4.36 -3.565303847e-01 4.38 -3.465183911e-01 4.40 -3.367483014e-01 4.42 -3.272154163e-01 4.44 -3.179150871e-01 4.46 -3.088427174e-01 4.48 -2.999937631e-01 4.50 -2.913637341e-01 4.52 -2.829481948e-01 4.54 -2.747427649e-01 4.56 -2.667431200e-01 4.58 -2.589449924e-01 4.60 -2.513441716e-01 4.62 -2.439365048e-01 4.64 -2.367178973e-01 4.66 -2.296843130e-01 4.68 -2.228317748e-01 4.70 -2.161563644e-01 4.72 -2.096542231e-01 4.74 -2.033215517e-01 4.76 -1.971546106e-01 4.78 -1.911497198e-01 4.80 -1.853032590e-01 4.82 -1.796116676e-01 4.84 -1.740714443e-01 4.86 -1.686791474e-01 4.88 -1.634313943e-01 4.90 -1.583248613e-01 4.92 -1.533250483e-01 4.94 -1.479888502e-01 4.96 -1.382812676e-01 4.98 -9.897130885e-02 5.00 -2.370736572e-22 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