# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Ti # implementation = 2017--Kim-J-S--Pt-Ti--LAMMPS--ipr1 # composition = Pt2Ti # 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 9.954177586e+02 0.90 9.285380481e+02 0.92 8.660382920e+02 0.94 8.076338042e+02 0.96 7.530583686e+02 0.98 7.020630406e+02 1.00 6.544150292e+02 1.02 6.098966487e+02 1.04 5.683043388e+02 1.06 5.294477498e+02 1.08 4.931488846e+02 1.10 4.592412981e+02 1.12 4.275693479e+02 1.14 3.979874932e+02 1.16 3.703596399e+02 1.18 3.445585274e+02 1.20 3.204651554e+02 1.22 2.979682483e+02 1.24 2.769637538e+02 1.26 2.573543739e+02 1.28 2.390491273e+02 1.30 2.219629386e+02 1.32 2.060162559e+02 1.34 1.911346919e+02 1.36 1.772486887e+02 1.38 1.642932048e+02 1.40 1.522074216e+02 1.42 1.409344695e+02 1.44 1.304211719e+02 1.46 1.206178051e+02 1.48 1.114778746e+02 1.50 1.029579056e+02 1.52 9.501724663e+01 1.54 8.761788703e+01 1.56 8.072428504e+01 1.58 7.430320791e+01 1.60 6.832358209e+01 1.62 6.275635308e+01 1.64 5.757435456e+01 1.66 5.275218586e+01 1.68 4.826609743e+01 1.70 4.409388384e+01 1.72 4.021478355e+01 1.74 3.660938533e+01 1.76 3.325954074e+01 1.78 3.014828213e+01 1.80 2.725974624e+01 1.82 2.457910248e+01 1.84 2.209248605e+01 1.86 1.978693533e+01 1.88 1.765033332e+01 1.90 1.567135289e+01 1.92 1.383940564e+01 1.94 1.214459396e+01 1.96 1.057766628e+01 1.98 9.129975249e+00 2.00 7.793438506e+00 2.02 6.560502138e+00 2.04 5.424106395e+00 2.06 4.377653681e+00 2.08 3.414978612e+00 2.10 2.530319996e+00 2.12 1.718294657e+00 2.14 9.738729268e-01 2.16 2.923557333e-01 2.18 -3.306468151e-01 2.20 -8.992354792e-01 2.22 -1.417240627e+00 2.24 -1.888239762e+00 2.26 -2.315573925e+00 2.28 -2.702363020e+00 2.30 -3.051520163e+00 2.32 -3.365765095e+00 2.34 -3.647636727e+00 2.36 -3.899504881e+00 2.38 -4.123581267e+00 2.40 -4.321929743e+00 2.42 -4.496475927e+00 2.44 -4.649016182e+00 2.46 -4.781226010e+00 2.48 -4.894667922e+00 2.50 -4.990798782e+00 2.52 -5.070976689e+00 2.54 -5.136467411e+00 2.56 -5.188450399e+00 2.58 -5.228024416e+00 2.60 -5.256212806e+00 2.62 -5.273968415e+00 2.64 -5.282178201e+00 2.66 -5.281667541e+00 2.68 -5.273204265e+00 2.70 -5.257502421e+00 2.72 -5.235225811e+00 2.74 -5.206991281e+00 2.76 -5.173371812e+00 2.78 -5.134899403e+00 2.80 -5.092067775e+00 2.82 -5.045334890e+00 2.84 -4.995125318e+00 2.86 -4.941832441e+00 2.88 -4.885820522e+00 2.90 -4.827426634e+00 2.92 -4.766962468e+00 2.94 -4.704716021e+00 2.96 -4.640953177e+00 2.98 -4.575919179e+00 3.00 -4.509840016e+00 3.02 -4.442923709e+00 3.04 -4.375361521e+00 3.06 -4.307329078e+00 3.08 -4.238987434e+00 3.10 -4.170484046e+00 3.12 -4.101953699e+00 3.14 -4.033519366e+00 3.16 -3.965293013e+00 3.18 -3.897376345e+00 3.20 -3.829861513e+00 3.22 -3.762831766e+00 3.24 -3.696362064e+00 3.26 -3.630519646e+00 3.28 -3.565364571e+00 3.30 -3.500950207e+00 3.32 -3.437323703e+00 3.34 -3.374526423e+00 3.36 -3.312594346e+00 3.38 -3.251558451e+00 3.40 -3.191445068e+00 3.42 -3.132276210e+00 3.44 -3.074069878e+00 3.46 -3.016840357e+00 3.48 -2.960598478e+00 3.50 -2.905351876e+00 3.52 -2.851105227e+00 3.54 -2.797860468e+00 3.56 -2.745617007e+00 3.58 -2.694371917e+00 3.60 -2.644120125e+00 3.62 -2.594854583e+00 3.64 -2.546566434e+00 3.66 -2.499245168e+00 3.68 -2.452878774e+00 3.70 -2.407453875e+00 3.72 -2.362955868e+00 3.74 -2.319369056e+00 3.76 -2.276676767e+00 3.78 -2.234861476e+00 3.80 -2.193904923e+00 3.82 -2.153788226e+00 3.84 -2.114491983e+00 3.86 -2.075996387e+00 3.88 -2.038281320e+00 3.90 -2.001326459e+00 3.92 -1.965111366e+00 3.94 -1.929615585e+00 3.96 -1.894818729e+00 3.98 -1.860700570e+00 4.00 -1.827241112e+00 4.02 -1.794420678e+00 4.04 -1.762219977e+00 4.06 -1.730620171e+00 4.08 -1.699588716e+00 4.10 -1.667912705e+00 4.12 -1.629881462e+00 4.14 -1.578015379e+00 4.16 -1.531222995e+00 4.18 -1.503458751e+00 4.20 -1.476174438e+00 4.22 -1.449360538e+00 4.24 -1.423007870e+00 4.26 -1.397107584e+00 4.28 -1.371651156e+00 4.30 -1.346630381e+00 4.32 -1.322037356e+00 4.34 -1.297864474e+00 4.36 -1.274104405e+00 4.38 -1.250750082e+00 4.40 -1.227794684e+00 4.42 -1.205231618e+00 4.44 -1.183054501e+00 4.46 -1.161257143e+00 4.48 -1.139833531e+00 4.50 -1.118777809e+00 4.52 -1.098084263e+00 4.54 -1.077747305e+00 4.56 -1.057761459e+00 4.58 -1.038121348e+00 4.60 -1.018821679e+00 4.62 -9.998572360e-01 4.64 -9.812228669e-01 4.66 -9.629134769e-01 4.68 -9.449240213e-01 4.70 -9.272494995e-01 4.72 -9.084415105e-01 4.74 -8.698807146e-01 4.76 -7.566398568e-01 4.78 -4.588822031e-01 4.80 -2.912439133e-22 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