# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 # composition = Cr2Fe # 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 5.355133854e+02 0.92 4.891441625e+02 0.94 4.471577641e+02 0.96 4.090689552e+02 0.98 3.744689755e+02 1.00 3.429693237e+02 1.02 3.142459596e+02 1.04 2.880868751e+02 1.06 2.642754096e+02 1.08 2.425106495e+02 1.10 2.225334715e+02 1.12 2.042071983e+02 1.14 1.874520468e+02 1.16 1.721481700e+02 1.18 1.581218996e+02 1.20 1.452207316e+02 1.22 1.333480143e+02 1.24 1.224349496e+02 1.26 1.124194682e+02 1.28 1.032366335e+02 1.30 9.480843707e+01 1.32 8.704978915e+01 1.34 7.988777532e+01 1.36 7.326932489e+01 1.38 6.715392260e+01 1.40 6.150554968e+01 1.42 5.629074965e+01 1.44 5.148052122e+01 1.46 4.704994416e+01 1.48 4.297225921e+01 1.50 3.921384555e+01 1.52 3.573831534e+01 1.54 3.251566817e+01 1.56 2.952610554e+01 1.58 2.675679836e+01 1.60 2.419738915e+01 1.62 2.183768381e+01 1.64 1.966688130e+01 1.66 1.767296821e+01 1.68 1.584197046e+01 1.70 1.415773057e+01 1.72 1.260332227e+01 1.74 1.116451091e+01 1.76 9.833402959e+00 1.78 8.608601933e+00 1.80 7.490154073e+00 1.82 6.472896201e+00 1.84 5.544360966e+00 1.86 4.689530395e+00 1.88 3.896399066e+00 1.90 3.158433317e+00 1.92 2.473340289e+00 1.94 1.840227829e+00 1.96 1.257880986e+00 1.98 7.244389236e-01 2.00 2.376645892e-01 2.02 -2.048009399e-01 2.04 -6.053911106e-01 2.06 -9.666110567e-01 2.08 -1.291002153e+00 2.10 -1.581026837e+00 2.12 -1.839068815e+00 2.14 -2.067403909e+00 2.16 -2.268164430e+00 2.18 -2.443253787e+00 2.20 -2.594462766e+00 2.22 -2.723623699e+00 2.24 -2.832661179e+00 2.26 -2.923607991e+00 2.28 -2.998583042e+00 2.30 -3.059730849e+00 2.32 -3.109144705e+00 2.34 -3.148796554e+00 2.36 -3.180491652e+00 2.38 -3.205845622e+00 2.40 -3.226258293e+00 2.42 -3.242845533e+00 2.44 -3.256308509e+00 2.46 -3.266774751e+00 2.48 -3.273710830e+00 2.50 -3.276028683e+00 2.52 -3.272435641e+00 2.54 -3.261937872e+00 2.56 -3.244277864e+00 2.58 -3.220086437e+00 2.60 -3.190673465e+00 2.62 -3.157578426e+00 2.64 -3.122116054e+00 2.66 -3.085113769e+00 2.68 -3.046896711e+00 2.70 -3.007442415e+00 2.72 -2.966578047e+00 2.74 -2.924126388e+00 2.76 -2.879972339e+00 2.78 -2.834069076e+00 2.80 -2.786421665e+00 2.82 -2.737065224e+00 2.84 -2.686062301e+00 2.86 -2.633507663e+00 2.88 -2.579541720e+00 2.90 -2.524362755e+00 2.92 -2.468236072e+00 2.94 -2.411505125e+00 2.96 -2.354659277e+00 2.98 -2.298238646e+00 3.00 -2.242755137e+00 3.02 -2.188664691e+00 3.04 -2.136341845e+00 3.06 -2.085995199e+00 3.08 -2.037600871e+00 3.10 -1.991059180e+00 3.12 -1.946223135e+00 3.14 -1.902911286e+00 3.16 -1.860924329e+00 3.18 -1.820062029e+00 3.20 -1.780137650e+00 3.22 -1.740988301e+00 3.24 -1.702480604e+00 3.26 -1.664512221e+00 3.28 -1.627010063e+00 3.30 -1.589926473e+00 3.32 -1.553234455e+00 3.34 -1.516922792e+00 3.36 -1.480991655e+00 3.38 -1.445448921e+00 3.40 -1.410307327e+00 3.42 -1.375582368e+00 3.44 -1.341290746e+00 3.46 -1.307449656e+00 3.48 -1.274075608e+00 3.50 -1.241184215e+00 3.52 -1.208790794e+00 3.54 -1.176908398e+00 3.56 -1.145549185e+00 3.58 -1.114723856e+00 3.60 -1.084441611e+00 3.62 -1.054710104e+00 3.64 -1.025535381e+00 3.66 -9.969218080e-01 3.68 -9.688719886e-01 3.70 -9.413866233e-01 3.72 -9.144643597e-01 3.74 -8.881015946e-01 3.76 -8.622922602e-01 3.78 -8.370275638e-01 3.80 -8.122957357e-01 3.82 -7.880817728e-01 3.84 -7.643672264e-01 3.86 -7.411300664e-01 3.88 -7.183446499e-01 3.90 -6.959818526e-01 3.92 -6.740094008e-01 3.94 -6.523924233e-01 3.96 -6.310942718e-01 3.98 -6.100775809e-01 4.00 -5.893055742e-01 4.02 -5.687435586e-01 4.04 -5.483605325e-01 4.06 -5.281308221e-01 4.08 -5.080356311e-01 4.10 -4.880643873e-01 4.12 -4.682157689e-01 4.14 -4.484983290e-01 4.16 -4.289306271e-01 4.18 -4.095408559e-01 4.20 -3.903659564e-01 4.22 -3.714502752e-01 4.24 -3.528438493e-01 4.26 -3.346004269e-01 4.28 -3.167753493e-01 4.30 -2.994234232e-01 4.32 -2.825969014e-01 4.34 -2.663436682e-01 4.36 -2.507056999e-01 4.38 -2.357178444e-01 4.40 -2.214069306e-01 4.42 -2.077912100e-01 4.44 -1.948800915e-01 4.46 -1.826741632e-01 4.48 -1.711654444e-01 4.50 -1.603378606e-01 4.52 -1.501679034e-01 4.54 -1.406254676e-01 4.56 -1.316748455e-01 4.58 -1.232758632e-01 4.60 -1.153851385e-01 4.62 -1.079574372e-01 4.64 -1.009470840e-01 4.66 -9.430938930e-02 4.68 -8.800202685e-02 4.70 -8.198631072e-02 4.72 -7.622830155e-02 4.74 -7.069968668e-02 4.76 -6.537838322e-02 4.78 -6.024882700e-02 4.80 -5.530192889e-02 4.82 -5.053470065e-02 4.84 -4.594955337e-02 4.86 -4.155338898e-02 4.88 -3.735645840e-02 4.90 -3.337107245e-02 4.92 -2.961029031e-02 4.94 -2.608665409e-02 4.96 -2.281094639e-02 4.98 -1.979163522e-02 5.00 -1.703348529e-02 5.02 -1.453761470e-02 5.04 -1.230115689e-02 5.06 -1.031733769e-02 5.08 -8.575776341e-03 5.10 -7.062963906e-03 5.12 -5.762880953e-03 5.14 -4.657104566e-03 5.16 -3.726743895e-03 5.18 -2.953064608e-03 5.20 -2.317022557e-03 5.22 -1.800027448e-03 5.24 -1.384499559e-03 5.26 -1.054246100e-03 5.28 -7.946870269e-04 5.30 -5.927812771e-04 5.32 -4.377490179e-04 5.34 -3.199934465e-04 5.36 -2.314938249e-04 5.38 -1.657275517e-04 5.40 -1.174040002e-04 5.42 -8.229646562e-05 5.44 -5.707791349e-05 5.46 -3.916727139e-05 5.48 -2.659057235e-05 5.50 -1.785924274e-05 5.52 -1.186621399e-05 5.54 -7.799356395e-06 5.56 -5.070926383e-06 5.58 -3.261242160e-06 5.60 -2.075370304e-06 5.62 -1.300160546e-06 5.64 -8.095096638e-07 5.66 -4.984724603e-07 5.68 -3.035598459e-07 5.70 -1.828192902e-07 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