# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-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 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 6.494884036e+02 0.80 6.054981855e+02 0.82 5.643080209e+02 0.84 5.257476966e+02 0.86 4.896569484e+02 0.88 4.558849010e+02 0.90 4.242895376e+02 0.92 3.947371985e+02 0.94 3.671020902e+02 0.96 3.412658438e+02 0.98 3.171171148e+02 1.00 2.945511797e+02 1.02 2.734695543e+02 1.04 2.537796333e+02 1.06 2.353943513e+02 1.08 2.182318779e+02 1.10 2.022153141e+02 1.12 1.872723797e+02 1.14 1.733351463e+02 1.16 1.603397867e+02 1.18 1.482263373e+02 1.20 1.369384746e+02 1.22 1.264233032e+02 1.24 1.166311427e+02 1.26 1.075153318e+02 1.28 9.903208062e+01 1.30 9.114030360e+01 1.32 8.380145844e+01 1.34 7.697939409e+01 1.36 7.064020794e+01 1.38 6.475211112e+01 1.40 5.928530185e+01 1.42 5.421185070e+01 1.44 4.950561108e+01 1.46 4.514208705e+01 1.48 4.109832138e+01 1.50 3.735280397e+01 1.52 3.388538548e+01 1.54 3.067719597e+01 1.56 2.771056792e+01 1.58 2.496896386e+01 1.60 2.243690795e+01 1.62 2.009992161e+01 1.64 1.794445508e+01 1.66 1.595780875e+01 1.68 1.412811054e+01 1.70 1.244427345e+01 1.72 1.089594602e+01 1.74 9.473465697e+00 1.76 8.167815199e+00 1.78 6.970581470e+00 1.80 5.873917228e+00 1.82 4.870504831e+00 1.84 3.953522431e+00 1.86 3.116612168e+00 1.88 2.353851141e+00 1.90 1.659744807e+00 1.92 1.029198074e+00 1.94 4.574623601e-01 1.96 -5.989040978e-02 1.98 -5.271846487e-01 2.00 -9.484932252e-01 2.02 -1.326288283e+00 2.04 -1.664552269e+00 2.06 -1.966373894e+00 2.08 -2.234623210e+00 2.10 -2.471965581e+00 2.12 -2.680874791e+00 2.14 -2.863645360e+00 2.16 -3.022404097e+00 2.18 -3.159129012e+00 2.20 -3.275684035e+00 2.22 -3.373796665e+00 2.24 -3.455057039e+00 2.26 -3.520927471e+00 2.28 -3.572751339e+00 2.30 -3.611761371e+00 2.32 -3.639087362e+00 2.34 -3.655763385e+00 2.36 -3.662734514e+00 2.38 -3.660863124e+00 2.40 -3.650923495e+00 2.42 -3.633087286e+00 2.44 -3.606579953e+00 2.46 -3.575559304e+00 2.48 -3.539950031e+00 2.50 -3.499243495e+00 2.52 -3.453843161e+00 2.54 -3.404096508e+00 2.56 -3.350321640e+00 2.58 -3.292812031e+00 2.60 -3.231841159e+00 2.62 -3.167667604e+00 2.64 -3.100540644e+00 2.66 -3.030706401e+00 2.68 -2.958414459e+00 2.70 -2.883924879e+00 2.72 -2.807515333e+00 2.74 -2.729488041e+00 2.76 -2.650175942e+00 2.78 -2.569947467e+00 2.80 -2.489209069e+00 2.82 -2.408404691e+00 2.84 -2.328011333e+00 2.86 -2.248530155e+00 2.88 -2.170472912e+00 2.90 -2.094344110e+00 2.92 -2.020619944e+00 2.94 -1.949725752e+00 2.96 -1.882014282e+00 2.98 -1.817747268e+00 3.00 -1.757082678e+00 3.02 -1.700069386e+00 3.04 -1.646650112e+00 3.06 -1.596672339e+00 3.08 -1.549905872e+00 3.10 -1.506064880e+00 3.12 -1.464831806e+00 3.14 -1.425880533e+00 3.16 -1.388896559e+00 3.18 -1.353592577e+00 3.20 -1.319718685e+00 3.22 -1.287067204e+00 3.24 -1.255472769e+00 3.26 -1.224808805e+00 3.28 -1.194981725e+00 3.30 -1.165924129e+00 3.32 -1.137588090e+00 3.34 -1.109939245e+00 3.36 -1.082952103e+00 3.38 -1.056606274e+00 3.40 -1.028775408e+00 3.42 -9.803654813e-01 3.44 -8.784349461e-01 3.46 -7.508169181e-01 3.48 -7.267418057e-01 3.50 -7.096722635e-01 3.52 -6.929692893e-01 3.54 -6.766266230e-01 3.56 -6.606379814e-01 3.58 -6.449970718e-01 3.60 -6.296976052e-01 3.62 -6.147333077e-01 3.64 -6.000979306e-01 3.66 -5.857852599e-01 3.68 -5.717891244e-01 3.70 -5.581034031e-01 3.72 -5.447220315e-01 3.74 -5.316390074e-01 3.76 -5.188483961e-01 3.78 -5.063443342e-01 3.80 -4.941210341e-01 3.82 -4.821727865e-01 3.84 -4.704939635e-01 3.86 -4.590790207e-01 3.88 -4.479224992e-01 3.90 -4.370190269e-01 3.92 -4.251656265e-01 3.94 -3.973962834e-01 3.96 -3.176153199e-01 3.98 -1.552097859e-01 4.00 -4.426704885e-23 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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