# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Kim-J-Koo-Y-Lee-B-J--Fe-Pt # implementation = 2006--Kim-J--Fe-Pt--LAMMPS--ipr1 # composition = Fe2Pt # 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 3.841628978e+02 0.84 3.633762720e+02 0.86 3.435320502e+02 0.88 3.245982991e+02 0.90 3.065433118e+02 0.92 2.893357002e+02 0.94 2.729444749e+02 0.96 2.573391149e+02 0.98 2.424896279e+02 1.00 2.283666014e+02 1.02 2.149412459e+02 1.04 2.021854310e+02 1.06 1.900717150e+02 1.08 1.785733686e+02 1.10 1.676643928e+02 1.12 1.573195330e+02 1.14 1.475142877e+02 1.16 1.382249145e+02 1.18 1.294284317e+02 1.20 1.211026173e+02 1.22 1.132260055e+02 1.24 1.057778804e+02 1.26 9.873826805e+01 1.28 9.208792643e+01 1.30 8.580833382e+01 1.32 7.988167600e+01 1.34 7.429083223e+01 1.36 6.901936021e+01 1.38 6.405148034e+01 1.40 5.937205923e+01 1.42 5.496659273e+01 1.44 5.082118858e+01 1.46 4.692254876e+01 1.48 4.325795161e+01 1.50 3.981523389e+01 1.52 3.658277282e+01 1.54 3.354946811e+01 1.56 3.070472415e+01 1.58 2.803843232e+01 1.60 2.554095351e+01 1.62 2.320310089e+01 1.64 2.101612296e+01 1.66 1.897168692e+01 1.68 1.706186237e+01 1.70 1.527910534e+01 1.72 1.361624274e+01 1.74 1.206645718e+01 1.76 1.062327219e+01 1.78 9.280537845e+00 1.80 8.032416855e+00 1.82 6.873370992e+00 1.84 5.798148016e+00 1.86 4.801768984e+00 1.88 3.879515995e+00 1.90 3.026920354e+00 1.92 2.239751145e+00 1.94 1.514004223e+00 1.96 8.458916035e-01 1.98 2.318312551e-01 2.00 -3.315627206e-01 2.02 -8.474895259e-01 2.04 -1.318970730e+00 2.06 -1.748858967e+00 2.08 -2.139846279e+00 2.10 -2.494472113e+00 2.12 -2.815130979e+00 2.14 -3.104079786e+00 2.16 -3.363448597e+00 2.18 -3.595503388e+00 2.20 -3.802413411e+00 2.22 -3.984540845e+00 2.24 -4.144413393e+00 2.26 -4.283599253e+00 2.28 -4.403572062e+00 2.30 -4.505715973e+00 2.32 -4.591330493e+00 2.34 -4.661635104e+00 2.36 -4.717773652e+00 2.38 -4.760818537e+00 2.40 -4.791774688e+00 2.42 -4.811583359e+00 2.44 -4.821125733e+00 2.46 -4.821226350e+00 2.48 -4.812656367e+00 2.50 -4.796136664e+00 2.52 -4.772340782e+00 2.54 -4.741897736e+00 2.56 -4.705394669e+00 2.58 -4.663379393e+00 2.60 -4.616362790e+00 2.62 -4.564821106e+00 2.64 -4.509197206e+00 2.66 -4.449692464e+00 2.68 -4.385676996e+00 2.70 -4.318963424e+00 2.72 -4.250930512e+00 2.74 -4.180617512e+00 2.76 -4.108313629e+00 2.78 -4.034288216e+00 2.80 -3.958792256e+00 2.82 -3.882059766e+00 2.84 -3.804309149e+00 2.86 -3.725744471e+00 2.88 -3.646556684e+00 2.90 -3.566924781e+00 2.92 -3.487016896e+00 2.94 -3.406991337e+00 2.96 -3.326997559e+00 2.98 -3.247177065e+00 3.00 -3.167664241e+00 3.02 -3.088587116e+00 3.04 -3.010068041e+00 3.06 -2.932224282e+00 3.08 -2.855168526e+00 3.10 -2.779009285e+00 3.12 -2.703851205e+00 3.14 -2.629795257e+00 3.16 -2.556938829e+00 3.18 -2.485375703e+00 3.20 -2.415195917e+00 3.22 -2.346485527e+00 3.24 -2.279326267e+00 3.26 -2.213795121e+00 3.28 -2.149963827e+00 3.30 -2.087898321e+00 3.32 -2.027658154e+00 3.34 -1.969295908e+00 3.36 -1.912856625e+00 3.38 -1.858377300e+00 3.40 -1.805886446e+00 3.42 -1.755403768e+00 3.44 -1.706939970e+00 3.46 -1.660496708e+00 3.48 -1.616066712e+00 3.50 -1.573634065e+00 3.52 -1.533174662e+00 3.54 -1.494656816e+00 3.56 -1.458042012e+00 3.58 -1.423285778e+00 3.60 -1.390338644e+00 3.62 -1.359147168e+00 3.64 -1.329654975e+00 3.66 -1.301803797e+00 3.68 -1.275534463e+00 3.70 -1.250787813e+00 3.72 -1.227505511e+00 3.74 -1.205238368e+00 3.76 -1.175827928e+00 3.78 -1.119006014e+00 3.80 -1.033200795e+00 3.82 -9.989938619e-01 3.84 -9.874767630e-01 3.86 -9.768476041e-01 3.88 -9.670934847e-01 3.90 -9.581993105e-01 3.92 -9.501472598e-01 3.94 -9.429162068e-01 3.96 -9.364810997e-01 3.98 -9.308122973e-01 4.00 -9.258748731e-01 4.02 -9.216278994e-01 4.04 -9.180237351e-01 4.06 -9.150073435e-01 4.08 -9.125156815e-01 4.10 -9.104772054e-01 4.12 -9.088115492e-01 4.14 -9.074294406e-01 4.16 -9.062329184e-01 4.18 -9.051159222e-01 4.20 -9.039653111e-01 4.22 -9.026623625e-01 4.24 -9.010847715e-01 4.26 -8.991091467e-01 4.28 -8.966139556e-01 4.30 -8.934828279e-01 4.32 -8.869330891e-01 4.34 -8.426959294e-01 4.36 -6.765675486e-01 4.38 -3.218209164e-01 4.40 -9.853222479e-23 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