# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr # implementation = 2001--Lee-B-J--Fe-Cr--LAMMPS--ipr1 # composition = Cr2Fe # 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 2024-11-27 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 4.131355160e+02 0.80 3.868953861e+02 0.82 3.622186211e+02 0.84 3.390156134e+02 0.86 3.172017521e+02 0.88 2.966971503e+02 0.90 2.774263870e+02 0.92 2.593182624e+02 0.94 2.423055676e+02 0.96 2.263248651e+02 0.98 2.113162823e+02 1.00 1.972233158e+02 1.02 1.839926456e+02 1.04 1.715739609e+02 1.06 1.599197933e+02 1.08 1.489853608e+02 1.10 1.387284189e+02 1.12 1.291091209e+02 1.14 1.200898846e+02 1.16 1.116352675e+02 1.18 1.037118475e+02 1.20 9.628811115e+01 1.22 8.933434730e+01 1.24 8.282254689e+01 1.26 7.672630806e+01 1.28 7.102074644e+01 1.30 6.568241042e+01 1.32 6.068920096e+01 1.34 5.602029588e+01 1.36 5.165607820e+01 1.38 4.757806849e+01 1.40 4.376886092e+01 1.42 4.021206279e+01 1.44 3.689223743e+01 1.46 3.379485022e+01 1.48 3.090621759e+01 1.50 2.821345886e+01 1.52 2.570445073e+01 1.54 2.336778426e+01 1.56 2.119272428e+01 1.58 1.916917104e+01 1.60 1.728762396e+01 1.62 1.553914745e+01 1.64 1.391533862e+01 1.66 1.240829671e+01 1.68 1.101059441e+01 1.70 9.715250553e+00 1.72 8.515704569e+00 1.74 7.405792200e+00 1.76 6.379722668e+00 1.78 5.432057114e+00 1.80 4.557688247e+00 1.82 3.751821146e+00 1.84 3.009955160e+00 1.86 2.327866825e+00 1.88 1.701593765e+00 1.90 1.127419506e+00 1.92 6.018591604e-01 1.94 1.216459383e-01 1.96 -3.162815740e-01 1.98 -7.147914278e-01 2.00 -1.076569581e+00 2.02 -1.404130275e+00 2.04 -1.699826615e+00 2.06 -1.965859583e+00 2.08 -2.204287044e+00 2.10 -2.417032130e+00 2.12 -2.605891143e+00 2.14 -2.772541009e+00 2.16 -2.918546324e+00 2.18 -3.045366017e+00 2.20 -3.154359662e+00 2.22 -3.246793486e+00 2.24 -3.323846100e+00 2.26 -3.386613994e+00 2.28 -3.436116837e+00 2.30 -3.473302635e+00 2.32 -3.499052774e+00 2.34 -3.514187020e+00 2.36 -3.519468506e+00 2.38 -3.515608771e+00 2.40 -3.503271975e+00 2.42 -3.483038741e+00 2.44 -3.455384233e+00 2.46 -3.421150644e+00 2.48 -3.380822371e+00 2.50 -3.334835343e+00 2.52 -3.283690757e+00 2.54 -3.227882229e+00 2.56 -3.167900898e+00 2.58 -3.104239825e+00 2.60 -3.037397362e+00 2.62 -2.967879146e+00 2.64 -2.896198367e+00 2.66 -2.822874013e+00 2.68 -2.748426925e+00 2.70 -2.673373636e+00 2.72 -2.598218192e+00 2.74 -2.523442399e+00 2.76 -2.449495142e+00 2.78 -2.376781650e+00 2.80 -2.305653633e+00 2.82 -2.236401264e+00 2.84 -2.169247778e+00 2.86 -2.104347285e+00 2.88 -2.041786022e+00 2.90 -1.981586941e+00 2.92 -1.923717189e+00 2.94 -1.868097785e+00 2.96 -1.814614617e+00 2.98 -1.763129856e+00 3.00 -1.713492922e+00 3.02 -1.665550279e+00 3.04 -1.619153556e+00 3.06 -1.574165680e+00 3.08 -1.530464953e+00 3.10 -1.487947183e+00 3.12 -1.446526132e+00 3.14 -1.406132630e+00 3.16 -1.366712755e+00 3.18 -1.328225470e+00 3.20 -1.290640047e+00 3.22 -1.253933577e+00 3.24 -1.218088725e+00 3.26 -1.183091864e+00 3.28 -1.148931604e+00 3.30 -1.115597716e+00 3.32 -1.083080388e+00 3.34 -1.051369754e+00 3.36 -1.020455620e+00 3.38 -9.903270239e-01 3.40 -9.590495269e-01 3.42 -9.093825488e-01 3.44 -8.121618589e-01 3.46 -6.933407890e-01 3.48 -6.678071126e-01 3.50 -6.486864778e-01 3.52 -6.300575152e-01 3.54 -6.119117451e-01 3.56 -5.942404888e-01 3.58 -5.770349055e-01 3.60 -5.602860266e-01 3.62 -5.439847864e-01 3.64 -5.281220510e-01 3.66 -5.126886439e-01 3.68 -4.976753693e-01 3.70 -4.830730337e-01 3.72 -4.688724650e-01 3.74 -4.550645300e-01 3.76 -4.416401500e-01 3.78 -4.285903148e-01 3.80 -4.159060953e-01 3.82 -4.035786549e-01 3.84 -3.915992589e-01 3.86 -3.799592839e-01 3.88 -3.686502250e-01 3.90 -3.576637028e-01 3.92 -3.459204464e-01 3.94 -3.201725980e-01 3.96 -2.496705650e-01 3.98 -1.141781939e-01 4.00 -1.642725911e-23 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 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