# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pd-C # implementation = 2020--Jeong-G-U--Pd-C--LAMMPS--ipr1 # composition = C2Pd # 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 1.015391385e+03 0.86 9.433876823e+02 0.88 8.759184841e+02 0.90 8.127423021e+02 0.92 7.536261485e+02 0.94 6.983457590e+02 0.96 6.466857297e+02 0.98 5.984395789e+02 1.00 5.534097434e+02 1.02 5.114075194e+02 1.04 4.722529545e+02 1.06 4.357747010e+02 1.08 4.018098341e+02 1.10 3.702036434e+02 1.12 3.408094017e+02 1.14 3.134881163e+02 1.16 2.881082671e+02 1.18 2.645455353e+02 1.20 2.426825246e+02 1.22 2.224084801e+02 1.24 2.036190051e+02 1.26 1.862157792e+02 1.28 1.701062786e+02 1.30 1.552035011e+02 1.32 1.414256960e+02 1.34 1.286961007e+02 1.36 1.169426842e+02 1.38 1.060978984e+02 1.40 9.609843832e+01 1.42 8.688501016e+01 1.44 7.840210888e+01 1.46 7.059780463e+01 1.48 6.342353826e+01 1.50 5.683392598e+01 1.52 5.078657305e+01 1.54 4.524189628e+01 1.56 4.016295528e+01 1.58 3.551529225e+01 1.60 3.126677990e+01 1.62 2.738747752e+01 1.64 2.384949470e+01 1.66 2.062686251e+01 1.68 1.769541181e+01 1.70 1.503265849e+01 1.72 1.261769519e+01 1.74 1.043108932e+01 1.76 8.454787064e+00 1.78 6.672023061e+00 1.80 5.067235456e+00 1.82 3.625986122e+00 1.84 2.334885724e+00 1.86 1.181523384e+00 1.88 1.544007093e-01 1.90 -7.571300665e-01 1.92 -1.562924058e+00 1.94 -2.272098031e+00 1.96 -2.893081251e+00 1.98 -3.433663072e+00 2.00 -3.901037460e+00 2.02 -4.301844629e+00 2.04 -4.642209965e+00 2.06 -4.927780401e+00 2.08 -5.163758388e+00 2.10 -5.354933629e+00 2.12 -5.505712690e+00 2.14 -5.620157022e+00 2.16 -5.702220693e+00 2.18 -5.755708120e+00 2.20 -5.784051722e+00 2.22 -5.790336796e+00 2.24 -5.777334196e+00 2.26 -5.747530068e+00 2.28 -5.703152892e+00 2.30 -5.646198064e+00 2.32 -5.578450234e+00 2.34 -5.501503591e+00 2.36 -5.416780287e+00 2.38 -5.325547152e+00 2.40 -5.228930856e+00 2.42 -5.127931660e+00 2.44 -5.023435875e+00 2.46 -4.916227148e+00 2.48 -4.806996679e+00 2.50 -4.696352470e+00 2.52 -4.584827691e+00 2.54 -4.472888243e+00 2.56 -4.360939592e+00 2.58 -4.249332951e+00 2.60 -4.138370857e+00 2.62 -4.028312218e+00 2.64 -3.919376867e+00 2.66 -3.811749682e+00 2.68 -3.705584320e+00 2.70 -3.601006590e+00 2.72 -3.498117527e+00 2.74 -3.396996181e+00 2.76 -3.297702173e+00 2.78 -3.200278037e+00 2.80 -3.104751375e+00 2.82 -3.011136865e+00 2.84 -2.919438126e+00 2.86 -2.829649476e+00 2.88 -2.741757586e+00 2.90 -2.655743057e+00 2.92 -2.571581924e+00 2.94 -2.489247078e+00 2.96 -2.408709632e+00 2.98 -2.329940209e+00 3.00 -2.252910137e+00 3.02 -2.177592556e+00 3.04 -2.103963397e+00 3.06 -2.032002221e+00 3.08 -1.961692895e+00 3.10 -1.893024066e+00 3.12 -1.825989425e+00 3.14 -1.760587736e+00 3.16 -1.696822606e+00 3.18 -1.634702021e+00 3.20 -1.574237621e+00 3.22 -1.515443764e+00 3.24 -1.458336400e+00 3.26 -1.402931803e+00 3.28 -1.349245218e+00 3.30 -1.297289496e+00 3.32 -1.247073772e+00 3.34 -1.198602260e+00 3.36 -1.151873235e+00 3.38 -1.106878233e+00 3.40 -1.063601529e+00 3.42 -1.022019896e+00 3.44 -9.821026644e-01 3.46 -9.438120506e-01 3.48 -9.071037486e-01 3.50 -8.719277258e-01 3.52 -8.382291832e-01 3.54 -8.059496225e-01 3.56 -7.750279663e-01 3.58 -7.454016770e-01 3.60 -7.170078273e-01 3.62 -6.897840828e-01 3.64 -6.636695646e-01 3.66 -6.386055709e-01 3.68 -6.145361455e-01 3.70 -5.914084901e-01 3.72 -5.691732254e-01 3.74 -5.477845128e-01 3.76 -5.272000527e-01 3.78 -5.073809812e-01 3.80 -4.882916847e-01 3.82 -4.699057959e-01 3.84 -4.527256451e-01 3.86 -4.390557880e-01 3.88 -4.309038932e-01 3.90 -4.205133622e-01 3.92 -4.043194405e-01 3.94 -3.887129450e-01 3.96 -3.736740462e-01 3.98 -3.591835304e-01 4.00 -3.452227823e-01 4.02 -3.317737685e-01 4.04 -3.188190211e-01 4.06 -3.063416216e-01 4.08 -2.943251847e-01 4.10 -2.827538434e-01 4.12 -2.716122335e-01 4.14 -2.608854789e-01 4.16 -2.505591776e-01 4.18 -2.406193878e-01 4.20 -2.310526139e-01 4.22 -2.218457940e-01 4.24 -2.129862867e-01 4.26 -2.044618589e-01 4.28 -1.962606734e-01 4.30 -1.883712780e-01 4.32 -1.807825930e-01 4.34 -1.734839012e-01 4.36 -1.664648362e-01 4.38 -1.597153728e-01 4.40 -1.532258160e-01 4.42 -1.465223383e-01 4.44 -1.339436814e-01 4.46 -1.027715955e-01 4.48 -4.574321131e-02 4.50 -6.993167372e-23 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