# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Fe # implementation = 2025--Sharifi-H--Cr-Ti-Fe--LAMMPS--ipr1 # composition = CrFe2 # 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 2.070609552e+02 0.92 1.840357677e+02 0.94 1.627115152e+02 0.96 1.432560920e+02 0.98 1.257101973e+02 1.00 1.100300790e+02 1.02 9.611853970e+01 1.04 8.384715066e+01 1.06 7.307190863e+01 1.08 6.364403652e+01 1.10 5.541721378e+01 1.12 4.825220429e+01 1.14 4.201961209e+01 1.16 3.660131038e+01 1.18 3.189094997e+01 1.20 2.779384754e+01 1.22 2.422647391e+01 1.24 2.111569787e+01 1.26 1.839789638e+01 1.28 1.601801576e+01 1.30 1.392863517e+01 1.32 1.208906638e+01 1.34 1.046448891e+01 1.36 9.025130721e+00 1.38 7.745578346e+00 1.40 6.604175164e+00 1.42 5.582488672e+00 1.44 4.664847888e+00 1.46 3.837938138e+00 1.48 3.090449900e+00 1.50 2.412776683e+00 1.52 1.796756218e+00 1.54 1.235449712e+00 1.56 7.229540023e-01 1.58 2.542425345e-01 1.60 -1.749689649e-01 1.62 -5.683342766e-01 1.64 -9.289728740e-01 1.66 -1.259552953e+00 1.68 -1.562359316e+00 1.70 -1.839350450e+00 1.72 -2.092214130e+00 1.74 -2.322472028e+00 1.76 -2.531554020e+00 1.78 -2.720807911e+00 1.80 -2.891503878e+00 1.82 -3.044838920e+00 1.84 -3.181941020e+00 1.86 -3.303873916e+00 1.88 -3.411641848e+00 1.90 -3.506190510e+00 1.92 -3.588439313e+00 1.94 -3.659332222e+00 1.96 -3.719759375e+00 1.98 -3.770545197e+00 2.00 -3.812453279e+00 2.02 -3.846190870e+00 2.04 -3.872413036e+00 2.06 -3.891726506e+00 2.08 -3.904693231e+00 2.10 -3.911833670e+00 2.12 -3.913629843e+00 2.14 -3.910527695e+00 2.16 -3.902938157e+00 2.18 -3.891241507e+00 2.20 -3.875790275e+00 2.22 -3.856911233e+00 2.24 -3.834907239e+00 2.26 -3.810058952e+00 2.28 -3.782626420e+00 2.30 -3.752850562e+00 2.32 -3.720954537e+00 2.34 -3.687145022e+00 2.36 -3.651613392e+00 2.38 -3.614536822e+00 2.40 -3.576079310e+00 2.42 -3.536392622e+00 2.44 -3.495617176e+00 2.46 -3.453882863e+00 2.48 -3.411309800e+00 2.50 -3.368009044e+00 2.52 -3.324083245e+00 2.54 -3.279627251e+00 2.56 -3.234728681e+00 2.58 -3.189468447e+00 2.60 -3.143921238e+00 2.62 -3.098155978e+00 2.64 -3.052236243e+00 2.66 -3.006220654e+00 2.68 -2.960163233e+00 2.70 -2.914113745e+00 2.72 -2.868118005e+00 2.74 -2.822218171e+00 2.76 -2.776453006e+00 2.78 -2.730858132e+00 2.80 -2.685466256e+00 2.82 -2.640307386e+00 2.84 -2.595409027e+00 2.86 -2.550796364e+00 2.88 -2.506492433e+00 2.90 -2.462518277e+00 2.92 -2.418893090e+00 2.94 -2.375634354e+00 2.96 -2.332757961e+00 2.98 -2.290278330e+00 3.00 -2.248208513e+00 3.02 -2.206560292e+00 3.04 -2.165344272e+00 3.06 -2.124569965e+00 3.08 -2.084245867e+00 3.10 -2.044379529e+00 3.12 -2.004977627e+00 3.14 -1.966046019e+00 3.16 -1.927589806e+00 3.18 -1.889613382e+00 3.20 -1.852120484e+00 3.22 -1.815114236e+00 3.24 -1.778597192e+00 3.26 -1.742571372e+00 3.28 -1.707038301e+00 3.30 -1.671999040e+00 3.32 -1.637454218e+00 3.34 -1.603404060e+00 3.36 -1.569848412e+00 3.38 -1.536786767e+00 3.40 -1.504218290e+00 3.42 -1.472141834e+00 3.44 -1.440555966e+00 3.46 -1.409458982e+00 3.48 -1.378848923e+00 3.50 -1.348723595e+00 3.52 -1.319080583e+00 3.54 -1.289917262e+00 3.56 -1.261230817e+00 3.58 -1.233018249e+00 3.60 -1.205276389e+00 3.62 -1.178001912e+00 3.64 -1.151191344e+00 3.66 -1.124841072e+00 3.68 -1.098947358e+00 3.70 -1.073506341e+00 3.72 -1.048514050e+00 3.74 -1.023966413e+00 3.76 -9.998592604e-01 3.78 -9.761883349e-01 3.80 -9.529492982e-01 3.82 -9.301377373e-01 3.84 -9.077491704e-01 3.86 -8.857790531e-01 3.88 -8.642227843e-01 3.90 -8.430757109e-01 3.92 -8.223331336e-01 3.94 -8.019903113e-01 3.96 -7.820424659e-01 3.98 -7.624847869e-01 4.00 -7.433124354e-01 4.02 -7.245205482e-01 4.04 -7.061042418e-01 4.06 -6.880586156e-01 4.08 -6.703787560e-01 4.10 -6.530597392e-01 4.12 -6.360966348e-01 4.14 -6.194845085e-01 4.16 -6.032184251e-01 4.18 -5.872934512e-01 4.20 -5.717046579e-01 4.22 -5.564471231e-01 4.24 -5.415159342e-01 4.26 -5.264058153e-01 4.28 -5.013550063e-01 4.30 -4.597998160e-01 4.32 -4.893802620e-01 4.34 -4.943737680e-01 4.36 -4.849003319e-01 4.38 -4.755634245e-01 4.40 -4.663625582e-01 4.42 -4.572971917e-01 4.44 -4.483667315e-01 4.46 -4.395705342e-01 4.48 -4.309079084e-01 4.50 -4.223781164e-01 4.52 -4.139803763e-01 4.54 -4.057138638e-01 4.56 -3.975777142e-01 4.58 -3.895710242e-01 4.60 -3.816928539e-01 4.62 -3.739422283e-01 4.64 -3.663181394e-01 4.66 -3.588195479e-01 4.68 -3.514453849e-01 4.70 -3.441945537e-01 4.72 -3.370659314e-01 4.74 -3.300583705e-01 4.76 -3.231707005e-01 4.78 -3.164017299e-01 4.80 -3.097502470e-01 4.82 -3.032150218e-01 4.84 -2.967948078e-01 4.86 -2.904883426e-01 4.88 -2.842943501e-01 4.90 -2.782115411e-01 4.92 -2.715079467e-01 4.94 -2.550339997e-01 4.96 -2.063727210e-01 4.98 -1.042340280e-01 5.00 -2.642420117e-24 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