# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Cu-Pt # implementation = 2017--Kim-J-S--Cu-Pt--LAMMPS--ipr1 # composition = CuPt2 # 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 8.096540666e+02 0.86 7.511263472e+02 0.88 6.966811914e+02 0.90 6.460391955e+02 0.92 5.989398297e+02 0.94 5.551401766e+02 0.96 5.144137532e+02 0.98 4.765494109e+02 1.00 4.413503089e+02 1.02 4.086329547e+02 1.04 3.782263091e+02 1.06 3.499709507e+02 1.08 3.237182954e+02 1.10 2.993298676e+02 1.12 2.766766213e+02 1.14 2.556383043e+02 1.16 2.361028669e+02 1.18 2.179659084e+02 1.20 2.011301612e+02 1.22 1.855050096e+02 1.24 1.710060402e+02 1.26 1.575546228e+02 1.28 1.450775187e+02 1.30 1.335065163e+02 1.32 1.227780901e+02 1.34 1.128330829e+02 1.36 1.036164094e+02 1.38 9.507678004e+01 1.40 8.716644234e+01 1.42 7.984094088e+01 1.44 7.305889253e+01 1.46 6.678177725e+01 1.48 6.097374286e+01 1.50 5.560142295e+01 1.52 5.063376709e+01 1.54 4.604188259e+01 1.56 4.179888677e+01 1.58 3.787976942e+01 1.60 3.426126445e+01 1.62 3.092173021e+01 1.64 2.784103801e+01 1.66 2.500046816e+01 1.68 2.238261303e+01 1.70 1.997128674e+01 1.72 1.775144099e+01 1.74 1.570908655e+01 1.76 1.383122019e+01 1.78 1.210575656e+01 1.80 1.052146461e+01 1.82 9.067908517e+00 1.84 7.735392538e+00 1.86 6.514909646e+00 1.88 5.398093704e+00 1.90 4.377174903e+00 1.92 3.444938241e+00 1.94 2.594684868e+00 1.96 1.820196075e+00 1.98 1.115699748e+00 2.00 4.758391489e-01 2.02 -1.043561721e-01 2.04 -6.294974577e-01 2.06 -1.103861953e+00 2.08 -1.531416375e+00 2.10 -1.915838772e+00 2.12 -2.260538861e+00 2.14 -2.568676957e+00 2.16 -2.843181602e+00 2.18 -3.086765965e+00 2.20 -3.301943096e+00 2.22 -3.491040141e+00 2.24 -3.656211548e+00 2.26 -3.799451360e+00 2.28 -3.922604662e+00 2.30 -4.027378211e+00 2.32 -4.115350340e+00 2.34 -4.187980158e+00 2.36 -4.246616112e+00 2.38 -4.292503948e+00 2.40 -4.326794113e+00 2.42 -4.350548634e+00 2.44 -4.364747518e+00 2.46 -4.370294699e+00 2.48 -4.368023564e+00 2.50 -4.358702089e+00 2.52 -4.343037617e+00 2.54 -4.321681286e+00 2.56 -4.295232157e+00 2.58 -4.264241038e+00 2.60 -4.229214039e+00 2.62 -4.190615874e+00 2.64 -4.148872929e+00 2.66 -4.104376106e+00 2.68 -4.057483470e+00 2.70 -4.008522694e+00 2.72 -3.957793344e+00 2.74 -3.905568985e+00 2.76 -3.852099144e+00 2.78 -3.797611128e+00 2.80 -3.742311707e+00 2.82 -3.686388680e+00 2.84 -3.630012324e+00 2.86 -3.573336737e+00 2.88 -3.516501084e+00 2.90 -3.459630751e+00 2.92 -3.402838415e+00 2.94 -3.346225034e+00 2.96 -3.289880763e+00 2.98 -3.233885806e+00 3.00 -3.178311203e+00 3.02 -3.123219558e+00 3.04 -3.068665713e+00 3.06 -3.014697376e+00 3.08 -2.961355695e+00 3.10 -2.908675798e+00 3.12 -2.856687287e+00 3.14 -2.805414701e+00 3.16 -2.754877939e+00 3.18 -2.705092659e+00 3.20 -2.656070643e+00 3.22 -2.607820139e+00 3.24 -2.560346179e+00 3.26 -2.513650873e+00 3.28 -2.467733688e+00 3.30 -2.422591700e+00 3.32 -2.378219841e+00 3.34 -2.334611119e+00 3.36 -2.291756836e+00 3.38 -2.249646782e+00 3.40 -2.208269428e+00 3.42 -2.167612103e+00 3.44 -2.127661161e+00 3.46 -2.088402146e+00 3.48 -2.049819939e+00 3.50 -2.011898910e+00 3.52 -1.974623050e+00 3.54 -1.937976108e+00 3.56 -1.901941713e+00 3.58 -1.866503495e+00 3.60 -1.831645198e+00 3.62 -1.797350784e+00 3.64 -1.763604536e+00 3.66 -1.730391148e+00 3.68 -1.697695808e+00 3.70 -1.665504281e+00 3.72 -1.633802971e+00 3.74 -1.602578987e+00 3.76 -1.571820186e+00 3.78 -1.541515225e+00 3.80 -1.511653581e+00 3.82 -1.482200814e+00 3.84 -1.450927977e+00 3.86 -1.406759464e+00 3.88 -1.333022728e+00 3.90 -1.266541473e+00 3.92 -1.240382872e+00 3.94 -1.214662624e+00 3.96 -1.189378266e+00 3.98 -1.164527171e+00 4.00 -1.140106539e+00 4.02 -1.116113389e+00 4.04 -1.092544554e+00 4.06 -1.069396676e+00 4.08 -1.046666206e+00 4.10 -1.024349408e+00 4.12 -1.002442357e+00 4.14 -9.809409509e-01 4.16 -9.598409112e-01 4.18 -9.391377966e-01 4.20 -9.188270107e-01 4.22 -8.989038137e-01 4.24 -8.793633347e-01 4.26 -8.602005837e-01 4.28 -8.414104653e-01 4.30 -8.229877917e-01 4.32 -8.049272962e-01 4.34 -7.872236466e-01 4.36 -7.698714577e-01 4.38 -7.528653045e-01 4.40 -7.361997334e-01 4.42 -7.181434377e-01 4.44 -6.769029381e-01 4.46 -5.570190569e-01 4.48 -2.948878049e-01 4.50 -1.737233751e-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