# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = Ni2Ti # 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 1.762499098e+02 0.92 1.649945657e+02 0.94 1.544054079e+02 0.96 1.444440431e+02 0.98 1.350742674e+02 1.00 1.262619419e+02 1.02 1.179748757e+02 1.04 1.101827150e+02 1.06 1.028568391e+02 1.08 9.597026218e+01 1.10 8.949753989e+01 1.12 8.341468230e+01 1.14 7.769907104e+01 1.16 7.232938143e+01 1.18 6.728550891e+01 1.20 6.254849969e+01 1.22 5.810048532e+01 1.24 5.392462094e+01 1.26 5.000502708e+01 1.28 4.632673467e+01 1.30 4.287563329e+01 1.32 3.963842222e+01 1.34 3.660256439e+01 1.36 3.375624284e+01 1.38 3.108831972e+01 1.40 2.858829757e+01 1.42 2.624628283e+01 1.44 2.405295140e+01 1.46 2.199951617e+01 1.48 2.007769638e+01 1.50 1.827968873e+01 1.52 1.659814010e+01 1.54 1.502612191e+01 1.56 1.355710580e+01 1.58 1.218494081e+01 1.60 1.090383180e+01 1.62 9.708319121e+00 1.64 8.593259404e+00 1.66 7.553807493e+00 1.68 6.585399371e+00 1.70 5.683736065e+00 1.72 4.844768472e+00 1.74 4.064683046e+00 1.76 3.339888301e+00 1.78 2.667002076e+00 1.80 2.042839537e+00 1.82 1.464401846e+00 1.84 9.288654969e-01 1.86 4.335722432e-01 1.88 -2.398039946e-02 1.90 -4.461481009e-01 1.92 -8.351481587e-01 1.94 -1.193067462e+00 1.96 -1.521869991e+00 1.98 -1.823403901e+00 2.00 -2.099408194e+00 2.02 -2.351519010e+00 2.04 -2.581275560e+00 2.06 -2.790125725e+00 2.08 -2.979431323e+00 2.10 -3.150473090e+00 2.12 -3.304455362e+00 2.14 -3.442510501e+00 2.16 -3.565703059e+00 2.18 -3.675033710e+00 2.20 -3.771442950e+00 2.22 -3.855814597e+00 2.24 -3.928979074e+00 2.26 -3.991716518e+00 2.28 -4.044759706e+00 2.30 -4.088796807e+00 2.32 -4.124473990e+00 2.34 -4.152397869e+00 2.36 -4.173137812e+00 2.38 -4.187228122e+00 2.40 -4.195170085e+00 2.42 -4.197433906e+00 2.44 -4.194460534e+00 2.46 -4.186663374e+00 2.48 -4.174429944e+00 2.50 -4.158123369e+00 2.52 -4.138083602e+00 2.54 -4.114629278e+00 2.56 -4.088058595e+00 2.58 -4.058650628e+00 2.60 -4.026666462e+00 2.62 -3.992350259e+00 2.64 -3.955930263e+00 2.66 -3.917619750e+00 2.68 -3.877617920e+00 2.70 -3.836110735e+00 2.72 -3.793271719e+00 2.74 -3.749262694e+00 2.76 -3.704234490e+00 2.78 -3.658327607e+00 2.80 -3.611672831e+00 2.82 -3.564391831e+00 2.84 -3.516597703e+00 2.86 -3.468395494e+00 2.88 -3.419882693e+00 2.90 -3.371149688e+00 2.92 -3.322280206e+00 2.94 -3.273351714e+00 2.96 -3.224435809e+00 2.98 -3.175598577e+00 3.00 -3.126900933e+00 3.02 -3.078422335e+00 3.04 -3.030523163e+00 3.06 -2.983399889e+00 3.08 -2.935831087e+00 3.10 -2.888616974e+00 3.12 -2.841809944e+00 3.14 -2.795442908e+00 3.16 -2.749545687e+00 3.18 -2.704145208e+00 3.20 -2.659265687e+00 3.22 -2.614928799e+00 3.24 -2.571153843e+00 3.26 -2.527957888e+00 3.28 -2.485355921e+00 3.30 -2.443360973e+00 3.32 -2.401984254e+00 3.34 -2.361235258e+00 3.36 -2.321121885e+00 3.38 -2.281650535e+00 3.40 -2.242826206e+00 3.42 -2.204652588e+00 3.44 -2.167132144e+00 3.46 -2.130266190e+00 3.48 -2.094054968e+00 3.50 -2.058497716e+00 3.52 -2.023592733e+00 3.54 -1.989337436e+00 3.56 -1.955728423e+00 3.58 -1.922761518e+00 3.60 -1.890431826e+00 3.62 -1.858733776e+00 3.64 -1.827661165e+00 3.66 -1.797207201e+00 3.68 -1.767364535e+00 3.70 -1.738125302e+00 3.72 -1.709481152e+00 3.74 -1.681423282e+00 3.76 -1.653942466e+00 3.78 -1.627029083e+00 3.80 -1.600673146e+00 3.82 -1.574864325e+00 3.84 -1.549591974e+00 3.86 -1.524845155e+00 3.88 -1.500612663e+00 3.90 -1.476883046e+00 3.92 -1.453644631e+00 3.94 -1.430885547e+00 3.96 -1.408593747e+00 3.98 -1.386757031e+00 4.00 -1.365363072e+00 4.02 -1.344399437e+00 4.04 -1.323853614e+00 4.06 -1.303713038e+00 4.08 -1.283965113e+00 4.10 -1.264597244e+00 4.12 -1.245596861e+00 4.14 -1.226951448e+00 4.16 -1.208648573e+00 4.18 -1.190675917e+00 4.20 -1.173021304e+00 4.22 -1.155672730e+00 4.24 -1.138618398e+00 4.26 -1.122146987e+00 4.28 -1.112211111e+00 4.30 -1.122095021e+00 4.32 -1.137962519e+00 4.34 -1.123936967e+00 4.36 -1.105757491e+00 4.38 -1.087817086e+00 4.40 -1.070113707e+00 4.42 -1.052645366e+00 4.44 -1.035410118e+00 4.46 -1.018406048e+00 4.48 -1.001631261e+00 4.50 -9.850838678e-01 4.52 -9.687619811e-01 4.54 -9.526637034e-01 4.56 -9.367871213e-01 4.58 -9.211303004e-01 4.60 -9.056912806e-01 4.62 -8.904680725e-01 4.64 -8.754586556e-01 4.66 -8.606609773e-01 4.68 -8.460729520e-01 4.70 -8.316924623e-01 4.72 -8.175173604e-01 4.74 -8.035454699e-01 4.76 -7.897745884e-01 4.78 -7.762024912e-01 4.80 -7.628269341e-01 4.82 -7.496456578e-01 4.84 -7.366563919e-01 4.86 -7.238568588e-01 4.88 -7.112447785e-01 4.90 -6.988178725e-01 4.92 -6.855024697e-01 4.94 -6.574312464e-01 4.96 -5.733072191e-01 4.98 -3.491189428e-01 5.00 -3.336164737e-22 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