# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Cr # implementation = 2017--Choi-W-M--Co-Cr--LAMMPS--ipr1 # composition = Co2Cr # 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 4.097294644e+02 0.80 3.829055634e+02 0.82 3.577049386e+02 0.84 3.340346545e+02 0.86 3.118068491e+02 0.88 2.909384700e+02 0.90 2.713510245e+02 0.92 2.529703400e+02 0.94 2.357263216e+02 0.96 2.195527423e+02 0.98 2.043870616e+02 1.00 1.901702284e+02 1.02 1.768464922e+02 1.04 1.643632246e+02 1.06 1.526707516e+02 1.08 1.417222095e+02 1.10 1.314733916e+02 1.12 1.218825788e+02 1.14 1.129104052e+02 1.16 1.045197331e+02 1.18 9.667553333e+01 1.20 8.934477197e+01 1.22 8.249630265e+01 1.24 7.610075076e+01 1.26 7.013040929e+01 1.28 6.455917705e+01 1.30 5.936247233e+01 1.32 5.451714743e+01 1.34 5.000140799e+01 1.36 4.579473683e+01 1.38 4.187782192e+01 1.40 3.823248846e+01 1.42 3.484163925e+01 1.44 3.168921662e+01 1.46 2.876011899e+01 1.48 2.604013433e+01 1.50 2.351589122e+01 1.52 2.117481235e+01 1.54 1.900507053e+01 1.56 1.699554679e+01 1.58 1.513579074e+01 1.60 1.341598296e+01 1.62 1.182689936e+01 1.64 1.035986975e+01 1.66 9.006724536e+00 1.68 7.759795479e+00 1.70 6.611895305e+00 1.72 5.556288773e+00 1.74 4.586665451e+00 1.76 3.697114098e+00 1.78 2.882098553e+00 1.80 2.136435053e+00 1.82 1.455270880e+00 1.84 8.340642743e-01 1.86 2.685655281e-01 1.88 -2.452000530e-01 1.90 -7.109276608e-01 1.92 -1.132051418e+00 1.94 -1.511787358e+00 1.96 -1.853171507e+00 1.98 -2.160691239e+00 2.00 -2.438698638e+00 2.02 -2.680835262e+00 2.04 -2.894843879e+00 2.06 -3.082879852e+00 2.08 -3.246956394e+00 2.10 -3.388953021e+00 2.12 -3.510623540e+00 2.14 -3.613603611e+00 2.16 -3.699417885e+00 2.18 -3.769494779e+00 2.20 -3.825197233e+00 2.22 -3.867797067e+00 2.24 -3.898470881e+00 2.26 -3.918306575e+00 2.28 -3.928309454e+00 2.30 -3.929407936e+00 2.32 -3.922458878e+00 2.34 -3.908252568e+00 2.36 -3.887517373e+00 2.38 -3.860924094e+00 2.40 -3.829090143e+00 2.42 -3.792588683e+00 2.44 -3.751954951e+00 2.46 -3.707621870e+00 2.48 -3.659992704e+00 2.50 -3.609435675e+00 2.52 -3.556282955e+00 2.54 -3.500842154e+00 2.56 -3.443397838e+00 2.58 -3.384212948e+00 2.60 -3.323530143e+00 2.62 -3.261573064e+00 2.64 -3.198547524e+00 2.66 -3.134642630e+00 2.68 -3.070031837e+00 2.70 -3.004873942e+00 2.72 -2.939314022e+00 2.74 -2.873484313e+00 2.76 -2.807505043e+00 2.78 -2.741485212e+00 2.80 -2.675523334e+00 2.82 -2.609708131e+00 2.84 -2.544119192e+00 2.86 -2.478827599e+00 2.88 -2.413896516e+00 2.90 -2.349381754e+00 2.92 -2.285332309e+00 2.94 -2.221790876e+00 2.96 -2.158794349e+00 2.98 -2.096374302e+00 3.00 -2.034557461e+00 3.02 -1.973366170e+00 3.04 -1.912818856e+00 3.06 -1.852930495e+00 3.08 -1.793713082e+00 3.10 -1.735176124e+00 3.12 -1.677327140e+00 3.14 -1.620172188e+00 3.16 -1.563716425e+00 3.18 -1.507964688e+00 3.20 -1.452922123e+00 3.22 -1.398594843e+00 3.24 -1.344990625e+00 3.26 -1.292119641e+00 3.28 -1.239995218e+00 3.30 -1.188634606e+00 3.32 -1.138059750e+00 3.34 -1.088298022e+00 3.36 -1.039382901e+00 3.38 -9.913539377e-01 3.40 -9.403576644e-01 3.42 -8.486482283e-01 3.44 -6.556797678e-01 3.46 -6.018891711e-01 3.48 -5.875266253e-01 3.50 -5.715284164e-01 3.52 -5.559190970e-01 3.54 -5.406910341e-01 3.56 -5.258367131e-01 3.58 -5.113487087e-01 3.60 -4.972196784e-01 3.62 -4.834423614e-01 3.64 -4.700095800e-01 3.66 -4.569142408e-01 3.68 -4.441493356e-01 3.70 -4.317079429e-01 3.72 -4.195832290e-01 3.74 -4.077684489e-01 3.76 -3.962569475e-01 3.78 -3.850421603e-01 3.80 -3.741176144e-01 3.82 -3.634769295e-01 3.84 -3.531138180e-01 3.86 -3.430220861e-01 3.88 -3.331956342e-01 3.90 -3.236284572e-01 3.92 -3.135620685e-01 3.94 -2.936061480e-01 3.96 -2.402939467e-01 3.98 -1.270395940e-01 4.00 -8.330531220e-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