# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = CTi2 # 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 1.369202393e+03 0.78 1.249259844e+03 0.80 1.136289325e+03 0.82 1.032896772e+03 0.84 9.426607695e+02 0.86 8.680134967e+02 0.88 7.967319204e+02 0.90 7.275890540e+02 0.92 6.633407506e+02 0.94 6.067257262e+02 0.96 5.583319700e+02 0.98 5.197191374e+02 1.00 4.856513076e+02 1.02 4.539267450e+02 1.04 4.217933072e+02 1.06 3.896118078e+02 1.08 3.582864257e+02 1.10 3.285344710e+02 1.12 3.011952701e+02 1.14 2.773367095e+02 1.16 2.586590944e+02 1.18 2.433852919e+02 1.20 2.285781524e+02 1.22 2.141016362e+02 1.24 1.997514271e+02 1.26 1.849701839e+02 1.28 1.680409277e+02 1.30 1.428319824e+02 1.32 1.148995741e+02 1.34 1.070341135e+02 1.36 9.827175868e+01 1.38 8.877220517e+01 1.40 7.876031413e+01 1.42 6.847774870e+01 1.44 5.807845224e+01 1.46 4.760886870e+01 1.48 3.712656454e+01 1.50 2.727207555e+01 1.52 2.059529716e+01 1.54 1.822941334e+01 1.56 1.617521110e+01 1.58 1.427028249e+01 1.60 1.250949618e+01 1.62 1.088680707e+01 1.64 9.395279750e+00 1.66 8.013932251e+00 1.68 6.728157404e+00 1.70 5.528709976e+00 1.72 4.405136092e+00 1.74 3.357367092e+00 1.76 2.384849973e+00 1.78 1.486400213e+00 1.80 6.601843968e-01 1.82 -9.624364738e-02 1.84 -7.858656140e-01 1.86 -1.412094180e+00 1.88 -1.978655207e+00 1.90 -2.489469732e+00 1.92 -2.948546498e+00 1.94 -3.359892278e+00 1.96 -3.730374499e+00 1.98 -4.067066268e+00 2.00 -4.372137912e+00 2.02 -4.648369193e+00 2.04 -4.899084972e+00 2.06 -5.123406753e+00 2.08 -5.320331049e+00 2.10 -5.489219278e+00 2.12 -5.629929643e+00 2.14 -5.742915108e+00 2.16 -5.829282488e+00 2.18 -5.890808720e+00 2.20 -5.929911320e+00 2.22 -5.949571011e+00 2.24 -5.953206218e+00 2.26 -5.944502080e+00 2.28 -5.927201421e+00 2.30 -5.904871652e+00 2.32 -5.880669121e+00 2.34 -5.857128676e+00 2.36 -5.836008567e+00 2.38 -5.818181537e+00 2.40 -5.798145497e+00 2.42 -5.772099503e+00 2.44 -5.740503766e+00 2.46 -5.703792916e+00 2.48 -5.662377265e+00 2.50 -5.616644007e+00 2.52 -5.566958365e+00 2.54 -5.513664685e+00 2.56 -5.446097223e+00 2.58 -5.343320881e+00 2.60 -5.205662957e+00 2.62 -5.034504046e+00 2.64 -4.831891713e+00 2.66 -4.600698501e+00 2.68 -4.344745790e+00 2.70 -4.068872960e+00 2.72 -3.778934243e+00 2.74 -3.481709978e+00 2.76 -3.184724770e+00 2.78 -2.895972619e+00 2.80 -2.623558393e+00 2.82 -2.375275742e+00 2.84 -2.158135755e+00 2.86 -1.972459457e+00 2.88 -1.818219538e+00 2.90 -1.698187744e+00 2.92 -1.613302172e+00 2.94 -1.539549172e+00 2.96 -1.458802729e+00 2.98 -1.371926765e+00 3.00 -1.279859851e+00 3.02 -1.183613883e+00 3.04 -1.084270310e+00 3.06 -9.829734988e-01 3.08 -8.809208984e-01 3.10 -7.793497623e-01 3.12 -6.795202832e-01 3.14 -5.826951621e-01 3.16 -4.901158197e-01 3.18 -4.029757074e-01 3.20 -3.223914490e-01 3.22 -2.493728564e-01 3.24 -1.847931580e-01 3.26 -1.293610415e-01 3.28 -8.359627342e-02 3.30 -4.781068769e-02 3.32 -2.209617956e-02 3.34 -6.320989313e-03 3.36 -1.350226938e-04 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 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