# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom).
# potential = 2010--Lee-E-Lee-B-J--Fe-Al
# implementation = 2010--Lee-E--Fe-Al--LAMMPS--ipr1
# composition = Al2Fe
# 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  2.410209911e+02 
0.80  2.267559629e+02 
0.82  2.132733681e+02 
0.84  2.005320799e+02 
0.86  1.884930759e+02 
0.88  1.771193317e+02 
0.90  1.663757206e+02 
0.92  1.562289180e+02 
0.94  1.466473104e+02 
0.96  1.376009094e+02 
0.98  1.290612692e+02 
1.00  1.210014091e+02 
1.02  1.133957392e+02 
1.04  1.062199905e+02 
1.06  9.945114744e+01 
1.08  9.306738521e+01 
1.10  8.704800901e+01 
1.12  8.137339696e+01 
1.14  7.602494573e+01 
1.16  7.098501889e+01 
1.18  6.623689787e+01 
1.20  6.176473531e+01 
1.22  5.755351087e+01 
1.24  5.358898915e+01 
1.26  4.985767973e+01 
1.28  4.634679930e+01 
1.30  4.304423556e+01 
1.32  3.993851305e+01 
1.34  3.701876060e+01 
1.36  3.427468048e+01 
1.38  3.169651905e+01 
1.40  2.927503892e+01 
1.42  2.700149247e+01 
1.44  2.486759676e+01 
1.46  2.286550959e+01 
1.48  2.098780690e+01 
1.50  1.922746121e+01 
1.52  1.757782119e+01 
1.54  1.603259221e+01 
1.56  1.458581792e+01 
1.58  1.323186276e+01 
1.60  1.196539531e+01 
1.62  1.078137248e+01 
1.64  9.675024567e+00 
1.66  8.641840992e+00 
1.68  7.677556788e+00 
1.70  6.778139771e+00 
1.72  5.939778369e+00 
1.74  5.158870048e+00 
1.76  4.432010347e+00 
1.78  3.755982455e+00 
1.80  3.127747328e+00 
1.82  2.544434302e+00 
1.84  2.003332194e+00 
1.86  1.501880847e+00 
1.88  1.037663113e+00 
1.90  6.083972512e-01 
1.92  2.119297042e-01 
1.94 -1.537717430e-01 
1.96 -4.906244680e-01 
1.98 -8.004376411e-01 
2.00 -1.084917517e+00 
2.02 -1.345670130e+00 
2.04 -1.584213559e+00 
2.06 -1.801977209e+00 
2.08 -2.000308136e+00 
2.10 -2.180475525e+00 
2.12 -2.343674927e+00 
2.14 -2.491032283e+00 
2.16 -2.623607737e+00 
2.18 -2.742399244e+00 
2.20 -2.848345988e+00 
2.22 -2.942331631e+00 
2.24 -3.025187374e+00 
2.26 -3.097694870e+00 
2.28 -3.160588974e+00 
2.30 -3.214560353e+00 
2.32 -3.260257949e+00 
2.34 -3.298291318e+00 
2.36 -3.329232844e+00 
2.38 -3.353619821e+00 
2.40 -3.371955652e+00 
2.42 -3.384675674e+00 
2.44 -3.392127103e+00 
2.46 -3.394972393e+00 
2.48 -3.393556655e+00 
2.50 -3.388177057e+00 
2.52 -3.379175092e+00 
2.54 -3.366870298e+00 
2.56 -3.351561513e+00 
2.58 -3.333528068e+00 
2.60 -3.313030912e+00 
2.62 -3.290313668e+00 
2.64 -3.265603636e+00 
2.66 -3.239112736e+00 
2.68 -3.211038389e+00 
2.70 -3.181564358e+00 
2.72 -3.150861533e+00 
2.74 -3.119088667e+00 
2.76 -3.086393071e+00 
2.78 -3.052911266e+00 
2.80 -3.018769591e+00 
2.82 -2.984084774e+00 
2.84 -2.948964466e+00 
2.86 -2.913507737e+00 
2.88 -2.877805544e+00 
2.90 -2.841941156e+00 
2.92 -2.805990558e+00 
2.94 -2.770022823e+00 
2.96 -2.734100451e+00 
2.98 -2.698279691e+00 
3.00 -2.662610828e+00 
3.02 -2.627138458e+00 
3.04 -2.591901739e+00 
3.06 -2.556934618e+00 
3.08 -2.522266054e+00 
3.10 -2.487920222e+00 
3.12 -2.453916710e+00 
3.14 -2.420270712e+00 
3.16 -2.386993220e+00 
3.18 -2.354091217e+00 
3.20 -2.321567886e+00 
3.22 -2.289422820e+00 
3.24 -2.257652258e+00 
3.26 -2.226249337e+00 
3.28 -2.195204369e+00 
3.30 -2.164505149e+00 
3.32 -2.134137281e+00 
3.34 -2.104084536e+00 
3.36 -2.074329241e+00 
3.38 -2.044852525e+00 
3.40 -2.014618406e+00 
3.42 -1.972734416e+00 
3.44 -1.869924065e+00 
3.46 -1.615211339e+00 
3.48 -1.563970732e+00 
3.50 -1.533060814e+00 
3.52 -1.502519074e+00 
3.54 -1.472350382e+00 
3.56 -1.442558780e+00 
3.58 -1.413147542e+00 
3.60 -1.384119233e+00 
3.62 -1.355475755e+00 
3.64 -1.327218407e+00 
3.66 -1.299347920e+00 
3.68 -1.271864511e+00 
3.70 -1.244767921e+00 
3.72 -1.218057451e+00 
3.74 -1.191732008e+00 
3.76 -1.165790130e+00 
3.78 -1.140230025e+00 
3.80 -1.115049603e+00 
3.82 -1.090246501e+00 
3.84 -1.065818117e+00 
3.86 -1.041761629e+00 
3.88 -1.018074029e+00 
3.90 -9.947521375e-01 
3.92 -9.697548491e-01 
3.94 -9.172657205e-01 
3.96 -7.689402884e-01 
3.98 -4.288128725e-01 
4.00 -1.727927902e-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