# 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 = CrNi2 # 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 3.248427313e+02 0.92 2.972309804e+02 0.94 2.721574925e+02 0.96 2.493436333e+02 0.98 2.285581079e+02 1.00 2.095951771e+02 1.02 1.922833913e+02 1.04 1.764913707e+02 1.06 1.620816824e+02 1.08 1.488886895e+02 1.10 1.367702090e+02 1.12 1.256294837e+02 1.14 1.153894754e+02 1.16 1.059780050e+02 1.18 9.732782475e+01 1.20 8.937700562e+01 1.22 8.206762077e+01 1.24 7.534601172e+01 1.26 6.916434975e+01 1.28 6.347835030e+01 1.30 5.824221104e+01 1.32 5.340921635e+01 1.34 4.893779340e+01 1.36 4.479453420e+01 1.38 4.095283560e+01 1.40 3.739110031e+01 1.42 3.409146267e+01 1.44 3.103828618e+01 1.46 2.821661801e+01 1.48 2.561138052e+01 1.50 2.320735012e+01 1.52 2.098903662e+01 1.54 1.894169217e+01 1.56 1.705183306e+01 1.58 1.530745445e+01 1.60 1.369800728e+01 1.62 1.221423140e+01 1.64 1.084783811e+01 1.66 9.591017172e+00 1.68 8.435882220e+00 1.70 7.373973317e+00 1.72 6.396344038e+00 1.74 5.494622018e+00 1.76 4.662426560e+00 1.78 3.895554932e+00 1.80 3.190530248e+00 1.82 2.542559444e+00 1.84 1.945018346e+00 1.86 1.391067683e+00 1.88 8.757181664e-01 1.90 3.964872004e-01 1.92 -4.748881865e-02 1.94 -4.567094061e-01 1.96 -8.320366684e-01 1.98 -1.174812742e+00 2.00 -1.486704636e+00 2.02 -1.769519010e+00 2.04 -2.025072850e+00 2.06 -2.255114622e+00 2.08 -2.461288618e+00 2.10 -2.645127928e+00 2.12 -2.808069591e+00 2.14 -2.951484578e+00 2.16 -3.076708157e+00 2.18 -3.185075315e+00 2.20 -3.277947191e+00 2.22 -3.356729280e+00 2.24 -3.422877479e+00 2.26 -3.477882650e+00 2.28 -3.523243577e+00 2.30 -3.560422906e+00 2.32 -3.590798222e+00 2.34 -3.615614360e+00 2.36 -3.635945113e+00 2.38 -3.652669319e+00 2.40 -3.666459913e+00 2.42 -3.677788893e+00 2.44 -3.686941635e+00 2.46 -3.694039387e+00 2.48 -3.699067189e+00 2.50 -3.701905963e+00 2.52 -3.702366627e+00 2.54 -3.700226407e+00 2.56 -3.695264275e+00 2.58 -3.687293559e+00 2.60 -3.676189017e+00 2.62 -3.661905795e+00 2.64 -3.644488870e+00 2.66 -3.624072812e+00 2.68 -3.600872697e+00 2.70 -3.575168331e+00 2.72 -3.547283795e+00 2.74 -3.517566389e+00 2.76 -3.486362715e+00 2.78 -3.454000672e+00 2.80 -3.420773091e+00 2.82 -3.386927060e+00 2.84 -3.352659092e+00 2.86 -3.318116608e+00 2.88 -3.283404188e+00 2.90 -3.248594532e+00 2.92 -3.213740606e+00 2.94 -3.178889432e+00 2.96 -3.144089333e+00 2.98 -3.109397922e+00 3.00 -3.074882714e+00 3.02 -3.040618187e+00 3.04 -3.006680175e+00 3.06 -2.973140361e+00 3.08 -2.940055900e+00 3.10 -2.907460680e+00 3.12 -2.875367211e+00 3.14 -2.843770978e+00 3.16 -2.812655898e+00 3.18 -2.781999900e+00 3.20 -2.751779988e+00 3.22 -2.721963311e+00 3.24 -2.692337907e+00 3.26 -2.662598641e+00 3.28 -2.632504803e+00 3.30 -2.601874694e+00 3.32 -2.570576439e+00 3.34 -2.538519239e+00 3.36 -2.505647401e+00 3.38 -2.471931125e+00 3.40 -2.437362932e+00 3.42 -2.401952120e+00 3.44 -2.365720577e+00 3.46 -2.328699268e+00 3.48 -2.290925192e+00 3.50 -2.252438779e+00 3.52 -2.213282296e+00 3.54 -2.173497265e+00 3.56 -2.133124048e+00 3.58 -2.092200792e+00 3.60 -2.050763145e+00 3.62 -2.008844418e+00 3.64 -1.966476165e+00 3.66 -1.923689217e+00 3.68 -1.880515060e+00 3.70 -1.836987453e+00 3.72 -1.793144222e+00 3.74 -1.749029034e+00 3.76 -1.704693057e+00 3.78 -1.660196271e+00 3.80 -1.615608322e+00 3.82 -1.571008826e+00 3.84 -1.526486943e+00 3.86 -1.482140230e+00 3.88 -1.438072839e+00 3.90 -1.394393054e+00 3.92 -1.351210322e+00 3.94 -1.308632030e+00 3.96 -1.266760148e+00 3.98 -1.225688047e+00 4.00 -1.185497665e+00 4.02 -1.146257212e+00 4.04 -1.108019627e+00 4.06 -1.070821763e+00 4.08 -1.034684450e+00 4.10 -9.996132606e-01 4.12 -9.655999893e-01 4.14 -9.326246534e-01 4.16 -9.006578056e-01 4.18 -8.696630556e-01 4.20 -8.395995690e-01 4.22 -8.104243681e-01 4.24 -7.820943547e-01 4.26 -7.545679258e-01 4.28 -7.278061353e-01 4.30 -7.017733804e-01 4.32 -6.764376235e-01 4.34 -6.517702001e-01 4.36 -6.277452740e-01 4.38 -6.043390178e-01 4.40 -5.815285993e-01 4.42 -5.592911087e-01 4.44 -5.376024665e-01 4.46 -5.164364605e-01 4.48 -4.957639742e-01 4.50 -4.755524939e-01 4.52 -4.557659526e-01 4.54 -4.363649805e-01 4.56 -4.173075723e-01 4.58 -3.985501781e-01 4.60 -3.800491942e-01 4.62 -3.617628038e-01 4.64 -3.436530705e-01 4.66 -3.256881854e-01 4.68 -3.078447010e-01 4.70 -2.901096302e-01 4.72 -2.724818735e-01 4.74 -2.549753452e-01 4.76 -2.376166076e-01 4.78 -2.204472387e-01 4.80 -2.035223489e-01 4.82 -1.869090136e-01 4.84 -1.706839376e-01 4.86 -1.549304625e-01 4.88 -1.397350712e-01 4.90 -1.251835963e-01 4.92 -1.113573607e-01 4.94 -9.832950028e-02 4.96 -8.616170201e-02 4.98 -7.490161849e-02 5.00 -6.458083960e-02 5.02 -5.521394619e-02 5.04 -4.679847995e-02 5.06 -3.931244928e-02 5.08 -3.271475720e-02 5.10 -2.696790362e-02 5.12 -2.202048825e-02 5.14 -1.780992406e-02 5.16 -1.426676206e-02 5.18 -1.131839752e-02 5.20 -8.892115401e-03 5.22 -6.917484195e-03 5.24 -5.328139707e-03 5.26 -4.063019291e-03 5.28 -3.067117676e-03 5.30 -2.291839308e-03 5.32 -1.695023900e-03 5.34 -1.240718555e-03 5.36 -8.987658299e-04 5.38 -6.442699583e-04 5.40 -4.569951870e-04 5.42 -3.207407958e-04 5.44 -2.227138077e-04 5.46 -1.530123344e-04 5.48 -1.040027912e-04 5.50 -6.993364293e-05 5.52 -4.651949971e-05 5.54 -3.061105273e-05 5.56 -1.992525665e-05 5.58 -1.269080062e-05 5.60 -8.077802794e-06 5.62 -5.085264444e-06 5.64 -3.166201722e-06 5.66 -1.949654706e-06 5.68 -1.187301046e-06 5.70 -7.150535077e-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