# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pt-C # implementation = 2020--Jeong-G-U--Pt-C--LAMMPS--ipr1 # composition = CPt2 # 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 2.013681639e+03 0.86 1.845617967e+03 0.88 1.690989173e+03 0.90 1.548759118e+03 0.92 1.417968805e+03 0.94 1.297730839e+03 0.96 1.187224284e+03 0.98 1.085689860e+03 1.00 9.924254904e+02 1.02 9.067821423e+02 1.04 8.281599705e+02 1.06 7.560047234e+02 1.08 6.898044031e+02 1.10 6.290861605e+02 1.12 5.734134097e+02 1.14 5.223831456e+02 1.16 4.756234527e+02 1.18 4.327911917e+02 1.20 3.935698500e+02 1.22 3.576675480e+02 1.24 3.248151878e+02 1.26 2.947647363e+02 1.28 2.672876319e+02 1.30 2.421733083e+02 1.32 2.192278245e+02 1.34 1.982725969e+02 1.36 1.791432229e+02 1.38 1.616883927e+02 1.40 1.457688805e+02 1.42 1.312566117e+02 1.44 1.180337986e+02 1.46 1.059921417e+02 1.48 9.503208974e+01 1.50 8.506215692e+01 1.52 7.599829033e+01 1.54 6.776328613e+01 1.56 6.028624972e+01 1.58 5.350209721e+01 1.60 4.735109499e+01 1.62 4.177843456e+01 1.64 3.673384007e+01 1.66 3.217120624e+01 1.68 2.804826414e+01 1.70 2.432627299e+01 1.72 2.096973597e+01 1.74 1.794613811e+01 1.76 1.522570475e+01 1.78 1.278117897e+01 1.80 1.058761647e+01 1.82 8.622196649e+00 1.84 6.864048691e+00 1.86 5.294091336e+00 1.88 3.894885479e+00 1.90 2.650498489e+00 1.92 1.546379365e+00 1.94 5.692439198e-01 1.96 -2.930308088e-01 1.98 -1.051503662e+00 2.00 -1.716258589e+00 2.02 -2.296486654e+00 2.04 -2.800560532e+00 2.06 -3.236036584e+00 2.08 -3.609690741e+00 2.10 -3.927702018e+00 2.12 -4.195713133e+00 2.14 -4.418874048e+00 2.16 -4.601882121e+00 2.18 -4.749019112e+00 2.20 -4.864185296e+00 2.22 -4.950930897e+00 2.24 -5.012485036e+00 2.26 -5.051782392e+00 2.28 -5.071487747e+00 2.30 -5.074018574e+00 2.32 -5.061565808e+00 2.34 -5.036112958e+00 2.36 -4.999453670e+00 2.38 -4.953207861e+00 2.40 -4.898836542e+00 2.42 -4.837655417e+00 2.44 -4.770847367e+00 2.46 -4.699473889e+00 2.48 -4.624485576e+00 2.50 -4.546731717e+00 2.52 -4.466969074e+00 2.54 -4.385869907e+00 2.56 -4.304029297e+00 2.58 -4.221971835e+00 2.60 -4.140157705e+00 2.62 -4.058988227e+00 2.64 -3.978810893e+00 2.66 -3.899923938e+00 2.68 -3.822580486e+00 2.70 -3.746995006e+00 2.72 -3.674427033e+00 2.74 -3.610479561e+00 2.76 -3.547821513e+00 2.78 -3.479424029e+00 2.80 -3.413426101e+00 2.82 -3.349844565e+00 2.84 -3.288673483e+00 2.86 -3.229885826e+00 2.88 -3.173435049e+00 2.90 -3.119256558e+00 2.92 -3.067269123e+00 2.94 -3.017376251e+00 2.96 -2.969467542e+00 2.98 -2.923420058e+00 3.00 -2.879099734e+00 3.02 -2.836362831e+00 3.04 -2.795057477e+00 3.06 -2.755025281e+00 3.08 -2.716103051e+00 3.10 -2.678124597e+00 3.12 -2.640922640e+00 3.14 -2.604330792e+00 3.16 -2.568185600e+00 3.18 -2.532328625e+00 3.20 -2.496608525e+00 3.22 -2.460883090e+00 3.24 -2.425021206e+00 3.26 -2.388904665e+00 3.28 -2.352429805e+00 3.30 -2.315508906e+00 3.32 -2.278071303e+00 3.34 -2.240064181e+00 3.36 -2.201453008e+00 3.38 -2.162221600e+00 3.40 -2.122371794e+00 3.42 -2.081922751e+00 3.44 -2.040909890e+00 3.46 -1.999383501e+00 3.48 -1.957407065e+00 3.50 -1.915055353e+00 3.52 -1.872412343e+00 3.54 -1.829569041e+00 3.56 -1.786621260e+00 3.58 -1.743667426e+00 3.60 -1.700806480e+00 3.62 -1.658135913e+00 3.64 -1.615750005e+00 3.66 -1.573738279e+00 3.68 -1.532184223e+00 3.70 -1.491164266e+00 3.72 -1.450747039e+00 3.74 -1.410992899e+00 3.76 -1.371953708e+00 3.78 -1.333672841e+00 3.80 -1.296185400e+00 3.82 -1.259447239e+00 3.84 -1.217249916e+00 3.86 -1.140234850e+00 3.88 -9.889261126e-01 3.90 -8.556565061e-01 3.92 -8.314899844e-01 3.94 -8.079455957e-01 3.96 -7.850190590e-01 3.98 -7.627034345e-01 4.00 -7.409896858e-01 4.02 -7.198671746e-01 4.04 -6.993240833e-01 4.06 -6.793477701e-01 4.08 -6.599250583e-01 4.10 -6.410424679e-01 4.12 -6.226863953e-01 4.14 -6.048432499e-01 4.16 -5.874995547e-01 4.18 -5.706420175e-01 4.20 -5.542575803e-01 4.22 -5.383334511e-01 4.24 -5.228571238e-01 4.26 -5.078163883e-01 4.28 -4.931993350e-01 4.30 -4.789943549e-01 4.32 -4.651901369e-01 4.34 -4.517756636e-01 4.36 -4.387402057e-01 4.38 -4.260733166e-01 4.40 -4.137648253e-01 4.42 -4.008331210e-01 4.44 -3.751200354e-01 4.46 -3.062364291e-01 4.48 -1.605801675e-01 4.50 -1.473546889e-22 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