# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--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 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 6.255356558e+04 1.02 4.926566922e+04 1.04 3.897517866e+04 1.06 3.096724028e+04 1.08 2.470647554e+04 1.10 1.978973041e+04 1.12 1.591182596e+04 1.14 1.284057862e+04 1.16 1.039847769e+04 1.18 8.449173409e+03 1.20 6.887458069e+03 1.22 5.631798851e+03 1.24 4.618743129e+03 1.26 3.798707581e+03 1.28 3.132793681e+03 1.30 2.590367793e+03 1.32 2.147216524e+03 1.34 1.784132982e+03 1.36 1.485828239e+03 1.38 1.240091422e+03 1.40 1.037138556e+03 1.42 8.691052227e+02 1.44 7.296505548e+02 1.46 6.136473499e+02 1.48 5.169379849e+02 1.50 4.361419374e+02 1.52 3.685028261e+02 1.54 3.117673238e+02 1.56 2.640884148e+02 1.58 2.239482601e+02 1.60 1.900968911e+02 1.62 1.615023826e+02 1.64 1.373105059e+02 1.66 1.168127789e+02 1.68 9.942038856e+01 1.70 8.464296830e+01 1.72 7.207140957e+01 1.74 6.136380245e+01 1.76 5.223377775e+01 1.78 4.444090939e+01 1.80 3.778308352e+01 1.82 3.209017618e+01 1.84 2.721862782e+01 1.86 2.304715052e+01 1.88 1.947318407e+01 1.90 1.640989822e+01 1.92 1.378370337e+01 1.94 1.153204316e+01 1.96 9.601554174e+00 1.98 7.946593175e+00 2.00 6.528191885e+00 2.02 5.313075963e+00 2.04 4.272806267e+00 2.06 3.382959217e+00 2.08 2.622589329e+00 2.10 1.973724780e+00 2.12 1.420919605e+00 2.14 9.508925747e-01 2.16 5.522222597e-01 2.18 2.150891284e-01 2.20 -6.894270850e-02 2.22 -3.071389860e-01 2.24 -5.058500775e-01 2.26 -6.705741994e-01 2.28 -8.060486467e-01 2.30 -9.163552871e-01 2.32 -1.005004008e+00 2.34 -1.075004277e+00 2.36 -1.128984796e+00 2.38 -1.169296348e+00 2.40 -1.197985203e+00 2.42 -1.216824627e+00 2.44 -1.227348257e+00 2.46 -1.230878609e+00 2.48 -1.228551409e+00 2.50 -1.221336342e+00 2.52 -1.210054710e+00 2.54 -1.195394444e+00 2.56 -1.177922903e+00 2.58 -1.158120474e+00 2.60 -1.136423194e+00 2.62 -1.113191964e+00 2.64 -1.088726830e+00 2.66 -1.063318179e+00 2.68 -1.037229656e+00 2.70 -1.010686592e+00 2.72 -9.838702998e-01 2.74 -9.569249894e-01 2.76 -9.299721637e-01 2.78 -9.031137606e-01 2.80 -8.764344526e-01 2.82 -8.500035870e-01 2.84 -8.238768110e-01 2.86 -7.980974263e-01 2.88 -7.727024251e-01 2.90 -7.477342912e-01 2.92 -7.232320810e-01 2.94 -6.992298038e-01 2.96 -6.757570660e-01 2.98 -6.528395933e-01 3.00 -6.304996450e-01 3.02 -6.087563353e-01 3.04 -5.876258719e-01 3.06 -5.671217225e-01 3.08 -5.472547188e-01 3.10 -5.280331045e-01 3.12 -5.094625346e-01 3.14 -4.915460329e-01 3.16 -4.742838553e-01 3.18 -4.576697112e-01 3.20 -4.416890235e-01 3.22 -4.263249475e-01 3.24 -4.115587150e-01 3.26 -3.973693566e-01 3.28 -3.837334055e-01 3.30 -3.706245864e-01 3.32 -3.580155868e-01 3.34 -3.458846184e-01 3.36 -3.342098948e-01 3.38 -3.229674234e-01 3.40 -3.121307391e-01 3.42 -3.016706297e-01 3.44 -2.915548556e-01 3.46 -2.817494463e-01 3.48 -2.722363312e-01 3.50 -2.630094316e-01 3.52 -2.540635149e-01 3.54 -2.453939281e-01 3.56 -2.369965275e-01 3.58 -2.288676069e-01 3.60 -2.210038232e-01 3.62 -2.134021207e-01 3.64 -2.060596537e-01 3.66 -1.989737073e-01 3.68 -1.921416183e-01 3.70 -1.855606935e-01 3.72 -1.792281288e-01 3.74 -1.731409268e-01 3.76 -1.672958135e-01 3.78 -1.616891556e-01 3.80 -1.563168763e-01 3.82 -1.511743717e-01 3.84 -1.462564265e-01 3.86 -1.415571294e-01 3.88 -1.370697888e-01 3.90 -1.327868482e-01 3.92 -1.286998014e-01 3.94 -1.247991079e-01 3.96 -1.210741082e-01 3.98 -1.175129391e-01 4.00 -1.141024494e-01 4.02 -1.108281149e-01 4.04 -1.076739545e-01 4.06 -1.046244026e-01 4.08 -1.016728492e-01 4.10 -9.881584585e-02 4.12 -9.605007225e-02 4.14 -9.337233062e-02 4.16 -9.077954118e-02 4.18 -8.826873793e-02 4.20 -8.583706445e-02 4.22 -8.348176991e-02 4.24 -8.120020514e-02 4.26 -7.898981889e-02 4.28 -7.684815411e-02 4.30 -7.477284451e-02 4.32 -7.276161106e-02 4.34 -7.081225876e-02 4.36 -6.892267343e-02 4.38 -6.709081865e-02 4.40 -6.531473280e-02 4.42 -6.359252624e-02 4.44 -6.192237854e-02 4.46 -6.030253583e-02 4.48 -5.873109926e-02 4.50 -5.720543408e-02 4.52 -5.572286907e-02 4.54 -5.428091215e-02 4.56 -5.287724407e-02 4.58 -5.150971230e-02 4.60 -5.017632482e-02 4.62 -4.887524411e-02 4.64 -4.760478106e-02 4.66 -4.636338903e-02 4.68 -4.514965790e-02 4.70 -4.396230820e-02 4.72 -4.280018526e-02 4.74 -4.166225340e-02 4.76 -4.054759020e-02 4.78 -3.945538079e-02 4.80 -3.838491214e-02 4.82 -3.733556745e-02 4.84 -3.630682054e-02 4.86 -3.529823030e-02 4.88 -3.430943511e-02 4.90 -3.334014741e-02 4.92 -3.239014816e-02 4.94 -3.145928145e-02 4.96 -3.054744907e-02 4.98 -2.965460512e-02 5.00 -2.878075066e-02 5.02 -2.792592840e-02 5.04 -2.709021735e-02 5.06 -2.627372758e-02 5.08 -2.547659493e-02 5.10 -2.469897579e-02 5.12 -2.394104187e-02 5.14 -2.320297502e-02 5.16 -2.248493907e-02 5.18 -2.178658274e-02 5.20 -2.110709150e-02 5.22 -2.044571027e-02 5.24 -1.980175913e-02 5.26 -1.917462563e-02 5.28 -1.856375705e-02 5.30 -1.796865269e-02 5.32 -1.738885613e-02 5.34 -1.682394753e-02 5.36 -1.627353585e-02 5.38 -1.573725122e-02 5.40 -1.521473710e-02 5.42 -1.470564265e-02 5.44 -1.420961497e-02 5.46 -1.372629135e-02 5.48 -1.325529160e-02 5.50 -1.279621027e-02 5.52 -1.234860898e-02 5.54 -1.191200863e-02 5.56 -1.148588175e-02 5.58 -1.106964471e-02 5.60 -1.066265003e-02 5.62 -1.026417867e-02 5.64 -9.873432247e-03 5.66 -9.489525377e-03 5.68 -9.111477906e-03 5.70 -8.738207205e-03 5.72 -8.368523217e-03 5.74 -8.001639149e-03 5.76 -7.637835431e-03 5.78 -7.277553169e-03 5.80 -6.921250513e-03 5.82 -6.569399623e-03 5.84 -6.222483636e-03 5.86 -5.880993629e-03 5.88 -5.545425586e-03 5.90 -5.216277361e-03 5.92 -4.894045650e-03 5.94 -4.579222948e-03 5.96 -4.272294522e-03 5.98 -3.973735372e-03 6.00 -3.684007198e-03