# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Fe # implementation = 2017--Choi-W-M--Co-Fe--LAMMPS--ipr1 # composition = CoFe2 # 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 6.393642598e+02 0.80 5.954174372e+02 0.82 5.543419022e+02 0.84 5.159556068e+02 0.86 4.800878144e+02 0.88 4.465784074e+02 0.90 4.152772351e+02 0.92 3.860435034e+02 0.94 3.587451996e+02 0.96 3.332585535e+02 0.98 3.094675305e+02 1.00 2.872633560e+02 1.02 2.665440686e+02 1.04 2.472141002e+02 1.06 2.291838823e+02 1.08 2.123694756e+02 1.10 1.966922228e+02 1.12 1.820784219e+02 1.14 1.684590201e+02 1.16 1.557693259e+02 1.18 1.439487391e+02 1.20 1.329404969e+02 1.22 1.226914363e+02 1.24 1.131517696e+02 1.26 1.042748756e+02 1.28 9.601710163e+01 1.30 8.833757922e+01 1.32 8.119805019e+01 1.34 7.456270367e+01 1.36 6.839802331e+01 1.38 6.267264353e+01 1.40 5.735721495e+01 1.42 5.242427782e+01 1.44 4.784814348e+01 1.46 4.360478293e+01 1.48 3.967172244e+01 1.50 3.602794549e+01 1.52 3.265380080e+01 1.54 2.953091615e+01 1.56 2.664211731e+01 1.58 2.397135227e+01 1.60 2.150361996e+01 1.62 1.922490350e+01 1.64 1.712210755e+01 1.66 1.518299961e+01 1.68 1.339615495e+01 1.70 1.175085447e+01 1.72 1.023480222e+01 1.74 8.840942866e+00 1.76 7.563544573e+00 1.78 6.391693980e+00 1.80 5.317835297e+00 1.82 4.334920177e+00 1.84 3.436374926e+00 1.86 2.616069732e+00 1.88 1.868289870e+00 1.90 1.187708699e+00 1.92 5.693623776e-01 1.94 8.626187022e-03 1.96 -4.988140164e-01 1.98 -9.574051591e-01 2.00 -1.371304811e+00 2.02 -1.741709120e+00 2.04 -2.073273042e+00 2.06 -2.369046571e+00 2.08 -2.632067173e+00 2.10 -2.864453418e+00 2.12 -3.068690443e+00 2.14 -3.247165024e+00 2.16 -3.401964891e+00 2.18 -3.535028742e+00 2.20 -3.648156253e+00 2.22 -3.743017465e+00 2.24 -3.821161531e+00 2.26 -3.884024924e+00 2.28 -3.932939091e+00 2.30 -3.969137613e+00 2.32 -3.993762899e+00 2.34 -4.007872439e+00 2.36 -4.012444647e+00 2.38 -4.008384317e+00 2.40 -3.996656991e+00 2.42 -3.984086055e+00 2.44 -3.985924386e+00 2.46 -3.964157771e+00 2.48 -3.927168820e+00 2.50 -3.885724247e+00 2.52 -3.840336556e+00 2.54 -3.791477397e+00 2.56 -3.739580470e+00 2.58 -3.685044225e+00 2.60 -3.628234394e+00 2.62 -3.569486339e+00 2.64 -3.509107251e+00 2.66 -3.447378195e+00 2.68 -3.384556020e+00 2.70 -3.320875137e+00 2.72 -3.256549173e+00 2.74 -3.191772518e+00 2.76 -3.126721757e+00 2.78 -3.061557014e+00 2.80 -2.996423191e+00 2.82 -2.931451129e+00 2.84 -2.866758689e+00 2.86 -2.802451748e+00 2.88 -2.738625136e+00 2.90 -2.675363499e+00 2.92 -2.612742107e+00 2.94 -2.550827599e+00 2.96 -2.489678677e+00 2.98 -2.429346752e+00 3.00 -2.369876540e+00 3.02 -2.311306620e+00 3.04 -2.253669943e+00 3.06 -2.196994314e+00 3.08 -2.141302832e+00 3.10 -2.086614294e+00 3.12 -2.032943583e+00 3.14 -1.980302011e+00 3.16 -1.928697646e+00 3.18 -1.878135610e+00 3.20 -1.828618359e+00 3.22 -1.780145933e+00 3.24 -1.732716199e+00 3.26 -1.686325063e+00 3.28 -1.640966673e+00 3.30 -1.596633603e+00 3.32 -1.553317024e+00 3.34 -1.511006859e+00 3.36 -1.469691929e+00 3.38 -1.429359592e+00 3.40 -1.386854820e+00 3.42 -1.313219073e+00 3.44 -1.152926016e+00 3.46 -9.347531580e-01 3.48 -8.958779949e-01 3.50 -8.699916653e-01 3.52 -8.447778279e-01 3.54 -8.202244552e-01 3.56 -7.963192882e-01 3.58 -7.730498848e-01 3.60 -7.504036643e-01 3.62 -7.283679471e-01 3.64 -7.069299916e-01 3.66 -6.860770270e-01 3.68 -6.657962838e-01 3.70 -6.460750204e-01 3.72 -6.269005480e-01 3.74 -6.082602521e-01 3.76 -5.901416127e-01 3.78 -5.725322213e-01 3.80 -5.554197971e-01 3.82 -5.387922003e-01 3.84 -5.226374448e-01 3.86 -5.069437085e-01 3.88 -4.916993426e-01 3.90 -4.768928800e-01 3.92 -4.614303547e-01 3.94 -4.318108140e-01 3.96 -3.541515252e-01 3.98 -1.887672926e-01 4.00 -1.324710292e-22 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