# 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 = Co2Fe # 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 5.964078374e+02 0.80 5.565501544e+02 0.82 5.192256539e+02 0.84 4.842776841e+02 0.86 4.515591267e+02 0.88 4.209318216e+02 0.90 3.922660265e+02 0.92 3.654399094e+02 0.94 3.403390711e+02 0.96 3.168560962e+02 0.98 2.948901319e+02 1.00 2.743464910e+02 1.02 2.551362796e+02 1.04 2.371760470e+02 1.06 2.203874561e+02 1.08 2.046969740e+02 1.10 1.900355816e+02 1.12 1.763384999e+02 1.14 1.635449331e+02 1.16 1.515978270e+02 1.18 1.404436424e+02 1.20 1.300321416e+02 1.22 1.203161876e+02 1.24 1.112515562e+02 1.26 1.027967587e+02 1.28 9.491287535e+01 1.30 8.756339924e+01 1.32 8.071408911e+01 1.34 7.433283129e+01 1.36 6.838951000e+01 1.38 6.285588527e+01 1.40 5.770547848e+01 1.42 5.291346455e+01 1.44 4.845657086e+01 1.46 4.431298213e+01 1.48 4.046225115e+01 1.50 3.688521483e+01 1.52 3.356391534e+01 1.54 3.048152615e+01 1.56 2.762228229e+01 1.58 2.497141517e+01 1.60 2.251509101e+01 1.62 2.024035330e+01 1.64 1.813506854e+01 1.66 1.618787542e+01 1.68 1.438813700e+01 1.70 1.272589583e+01 1.72 1.119183191e+01 1.74 9.777222835e+00 1.76 8.473906768e+00 1.78 7.274247780e+00 1.80 6.171102788e+00 1.82 5.157790859e+00 1.84 4.228064349e+00 1.86 3.376081768e+00 1.88 2.596382340e+00 1.90 1.883862095e+00 1.92 1.233751442e+00 1.94 6.415941263e-01 1.96 1.031745765e-01 1.98 -3.890964704e-01 2.00 -8.427565993e-01 2.02 -1.241494649e+00 2.04 -1.600531264e+00 2.06 -1.922856619e+00 2.08 -2.211464339e+00 2.10 -2.468442135e+00 2.12 -2.696241117e+00 2.14 -2.897231645e+00 2.16 -3.073492349e+00 2.18 -3.226959632e+00 2.20 -3.359436826e+00 2.22 -3.472602800e+00 2.24 -3.568020005e+00 2.26 -3.647142041e+00 2.28 -3.711320729e+00 2.30 -3.761812754e+00 2.32 -3.799785882e+00 2.34 -3.826324792e+00 2.36 -3.842436534e+00 2.38 -3.849055649e+00 2.40 -3.847272791e+00 2.42 -3.848408309e+00 2.44 -3.878952863e+00 2.46 -3.871844229e+00 2.48 -3.840929185e+00 2.50 -3.804887048e+00 2.52 -3.764261242e+00 2.54 -3.719553829e+00 2.56 -3.671228291e+00 2.58 -3.619712145e+00 2.60 -3.565399372e+00 2.62 -3.508652710e+00 2.64 -3.449805787e+00 2.66 -3.389165123e+00 2.68 -3.327012001e+00 2.70 -3.263604215e+00 2.72 -3.199177713e+00 2.74 -3.133948119e+00 2.76 -3.068112172e+00 2.78 -3.001849057e+00 2.80 -2.935321658e+00 2.82 -2.868677725e+00 2.84 -2.802050963e+00 2.86 -2.735562054e+00 2.88 -2.669319603e+00 2.90 -2.603421033e+00 2.92 -2.537953406e+00 2.94 -2.472994204e+00 2.96 -2.408612047e+00 2.98 -2.344867368e+00 3.00 -2.281813044e+00 3.02 -2.219494983e+00 3.04 -2.157952670e+00 3.06 -2.097219682e+00 3.08 -2.037324167e+00 3.10 -1.978289293e+00 3.12 -1.920133662e+00 3.14 -1.862871711e+00 3.16 -1.806514075e+00 3.18 -1.751067938e+00 3.20 -1.696537357e+00 3.22 -1.642923576e+00 3.24 -1.590225319e+00 3.26 -1.538439067e+00 3.28 -1.487559332e+00 3.30 -1.437578912e+00 3.32 -1.388489145e+00 3.34 -1.340280154e+00 3.36 -1.292941084e+00 3.38 -1.246460009e+00 3.40 -1.198623374e+00 3.42 -1.127414165e+00 3.44 -9.694855838e-01 3.46 -7.117766059e-01 3.48 -6.661991890e-01 3.50 -6.349791604e-01 3.52 -6.053273972e-01 3.54 -5.772315712e-01 3.56 -5.506674262e-01 3.58 -5.255990557e-01 3.60 -5.019795821e-01 3.62 -4.797522143e-01 3.64 -4.588516338e-01 3.66 -4.392056420e-01 3.68 -4.207369847e-01 3.70 -4.033652635e-01 3.72 -3.870088404e-01 3.74 -3.715866477e-01 3.76 -3.570198275e-01 3.78 -3.432331375e-01 3.80 -3.301560809e-01 3.82 -3.177237358e-01 3.84 -3.058772802e-01 3.86 -2.945642256e-01 3.88 -2.837383876e-01 3.90 -2.733596341e-01 3.92 -2.628088956e-01 3.94 -2.448455595e-01 3.96 -2.013416839e-01 3.98 -1.094082884e-01 4.00 -1.324587162e-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