# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Ko-W-S-Jeon-J-B--Pd-Ti # implementation = 2018--Ko-W-S--Pd-Ti--LAMMPS--ipr1 # composition = PdTi2 # 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 2026-08-31 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 2.628404084e+02 0.84 2.500629232e+02 0.86 2.378650743e+02 0.88 2.262201903e+02 0.90 2.151029547e+02 0.92 2.044893260e+02 0.94 1.943564631e+02 0.96 1.846826562e+02 0.98 1.754472610e+02 1.00 1.666306390e+02 1.02 1.582140997e+02 1.04 1.501798486e+02 1.06 1.425109365e+02 1.08 1.351912137e+02 1.10 1.282052863e+02 1.12 1.215384753e+02 1.14 1.151767782e+02 1.16 1.091068339e+02 1.18 1.033158883e+02 1.20 9.779176324e+01 1.22 9.252282681e+01 1.24 8.749796557e+01 1.26 8.270655849e+01 1.28 7.813845244e+01 1.30 7.378393909e+01 1.32 6.963373326e+01 1.34 6.567895250e+01 1.36 6.191109782e+01 1.38 5.832203563e+01 1.40 5.490398058e+01 1.42 5.164947945e+01 1.44 4.855139596e+01 1.46 4.560289631e+01 1.48 4.279743561e+01 1.50 4.012874496e+01 1.52 3.759081933e+01 1.54 3.517790591e+01 1.56 3.288449323e+01 1.58 3.070530071e+01 1.60 2.863526881e+01 1.62 2.666954964e+01 1.64 2.480349804e+01 1.66 2.303266309e+01 1.68 2.135278003e+01 1.70 1.975976255e+01 1.72 1.824969549e+01 1.74 1.681882777e+01 1.76 1.546356578e+01 1.78 1.418046696e+01 1.80 1.296623373e+01 1.82 1.181770763e+01 1.84 1.073186381e+01 1.86 9.705805676e+00 1.88 8.736774795e+00 1.90 7.822263242e+00 1.92 6.959405886e+00 1.94 6.145895690e+00 1.96 5.379442685e+00 1.98 4.657820117e+00 2.00 3.978898083e+00 2.02 3.340639776e+00 2.04 2.741097886e+00 2.06 2.178411150e+00 2.08 1.650801051e+00 2.10 1.156568654e+00 2.12 6.940915676e-01 2.14 2.618210385e-01 2.16 -1.416656739e-01 2.18 -5.145498979e-01 2.20 -8.569393203e-01 2.22 -1.183923617e+00 2.24 -1.487149350e+00 2.26 -1.767778022e+00 2.28 -2.026915956e+00 2.30 -2.265616527e+00 2.32 -2.484882374e+00 2.34 -2.685667624e+00 2.36 -2.868880123e+00 2.38 -3.035383707e+00 2.40 -3.186000531e+00 2.42 -3.321513456e+00 2.44 -3.442668530e+00 2.46 -3.550177569e+00 2.48 -3.644720841e+00 2.50 -3.726949865e+00 2.52 -3.797490316e+00 2.54 -3.856945021e+00 2.56 -3.905897023e+00 2.58 -3.944912650e+00 2.60 -3.974544557e+00 2.62 -3.995334630e+00 2.64 -4.007814550e+00 2.66 -4.012037766e+00 2.68 -4.006367613e+00 2.70 -3.994630367e+00 2.72 -3.979435262e+00 2.74 -3.958530965e+00 2.76 -3.932433497e+00 2.78 -3.901653888e+00 2.80 -3.866695423e+00 2.82 -3.828050121e+00 2.84 -3.786194639e+00 2.86 -3.741585802e+00 2.88 -3.694656017e+00 2.90 -3.645808881e+00 2.92 -3.595415250e+00 2.94 -3.543810041e+00 2.96 -3.491290005e+00 2.98 -3.438112597e+00 3.00 -3.384496034e+00 3.02 -3.330620523e+00 3.04 -3.276630576e+00 3.06 -3.222638229e+00 3.08 -3.168726985e+00 3.10 -3.114956204e+00 3.12 -3.061365714e+00 3.14 -3.007980375e+00 3.16 -2.954814403e+00 3.18 -2.901875264e+00 3.20 -2.849167009e+00 3.22 -2.796692982e+00 3.24 -2.744457864e+00 3.26 -2.692469075e+00 3.28 -2.640737584e+00 3.30 -2.589278207e+00 3.32 -2.538109496e+00 3.34 -2.487253318e+00 3.36 -2.436734234e+00 3.38 -2.386578765e+00 3.40 -2.336814634e+00 3.42 -2.287470036e+00 3.44 -2.238572990e+00 3.46 -2.190150792e+00 3.48 -2.142229580e+00 3.50 -2.094834016e+00 3.52 -2.047987067e+00 3.54 -2.001709877e+00 3.56 -1.956021703e+00 3.58 -1.910939918e+00 3.60 -1.866480036e+00 3.62 -1.822655778e+00 3.64 -1.779479149e+00 3.66 -1.736960519e+00 3.68 -1.695108716e+00 3.70 -1.653931113e+00 3.72 -1.613433719e+00 3.74 -1.572660016e+00 3.76 -1.511306932e+00 3.78 -1.374928797e+00 3.80 -1.153103485e+00 3.82 -1.068829643e+00 3.84 -1.044510274e+00 3.86 -1.020593990e+00 3.88 -9.970821922e-01 3.90 -9.739756867e-01 3.92 -9.512747295e-01 3.94 -9.289790615e-01 3.96 -9.070879451e-01 3.98 -8.856001974e-01 4.00 -8.645142231e-01 4.02 -8.438280443e-01 4.04 -8.235393296e-01 4.06 -8.036454215e-01 4.08 -7.841433617e-01 4.10 -7.650299161e-01 4.12 -7.463015974e-01 4.14 -7.279546870e-01 4.16 -7.099852557e-01 4.18 -6.923891829e-01 4.20 -6.751621752e-01 4.22 -6.582997832e-01 4.24 -6.417974183e-01 4.26 -6.256503676e-01 4.28 -6.098538085e-01 4.30 -5.944028222e-01 4.32 -5.780068217e-01 4.34 -5.445917272e-01 4.36 -4.529304972e-01 4.38 -2.490776750e-01 4.40 -1.402298490e-22 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