# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Fe # implementation = 2025--Ostovari-Moghaddam-A--Zr-Fe--LAMMPS--ipr1 # composition = FeZr2 # 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 2025-07-01 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 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 3.524243034e+02 0.92 3.335691269e+02 0.94 3.156385243e+02 0.96 2.985894930e+02 0.98 2.823809467e+02 1.00 2.669736331e+02 1.02 2.523300562e+02 1.04 2.384144004e+02 1.06 2.251924587e+02 1.08 2.126315632e+02 1.10 2.007005189e+02 1.12 1.893695398e+02 1.14 1.786101882e+02 1.16 1.683953156e+02 1.18 1.586990074e+02 1.20 1.494965285e+02 1.22 1.407642720e+02 1.24 1.324797099e+02 1.26 1.246213457e+02 1.28 1.171686691e+02 1.30 1.101021126e+02 1.32 1.034030099e+02 1.34 9.705355594e+01 1.36 9.103676913e+01 1.38 8.533645439e+01 1.40 7.993716844e+01 1.42 7.482418624e+01 1.44 6.998346891e+01 1.46 6.540163311e+01 1.48 6.106592162e+01 1.50 5.696417525e+01 1.52 5.308480598e+01 1.54 4.941677116e+01 1.56 4.594954894e+01 1.58 4.267311472e+01 1.60 3.957791858e+01 1.62 3.665486372e+01 1.64 3.389528593e+01 1.66 3.129093379e+01 1.68 2.883394986e+01 1.70 2.651685266e+01 1.72 2.433251941e+01 1.74 2.227416961e+01 1.76 2.033534925e+01 1.78 1.850991577e+01 1.80 1.679202368e+01 1.82 1.517611085e+01 1.84 1.365688530e+01 1.86 1.222931273e+01 1.88 1.088860447e+01 1.90 9.630206091e+00 1.92 8.449786400e+00 1.94 7.343227027e+00 1.96 6.306612447e+00 1.98 5.336220443e+00 2.00 4.428513001e+00 2.02 3.580127640e+00 2.04 2.787869101e+00 2.06 2.048701434e+00 2.08 1.359740452e+00 2.10 7.182464967e-01 2.12 1.216175719e-01 2.14 -4.326172308e-01 2.16 -9.468040078e-01 2.18 -1.423170012e+00 2.20 -1.863829367e+00 2.22 -2.270788512e+00 2.24 -2.645951382e+00 2.26 -2.991124373e+00 2.28 -3.308021060e+00 2.30 -3.598266695e+00 2.32 -3.863402510e+00 2.34 -4.104889807e+00 2.36 -4.324113858e+00 2.38 -4.522387635e+00 2.40 -4.700955350e+00 2.42 -4.860995835e+00 2.44 -5.003625773e+00 2.46 -5.129902754e+00 2.48 -5.240828214e+00 2.50 -5.337350216e+00 2.52 -5.420366106e+00 2.54 -5.490725046e+00 2.56 -5.549230420e+00 2.58 -5.596642134e+00 2.60 -5.633678800e+00 2.62 -5.661019819e+00 2.64 -5.679307361e+00 2.66 -5.689148261e+00 2.68 -5.691115806e+00 2.70 -5.685751456e+00 2.72 -5.673566469e+00 2.74 -5.655043453e+00 2.76 -5.630637844e+00 2.78 -5.600779311e+00 2.80 -5.565873091e+00 2.82 -5.526301268e+00 2.84 -5.482423981e+00 2.86 -5.434580578e+00 2.88 -5.383090716e+00 2.90 -5.328255400e+00 2.92 -5.270357983e+00 2.94 -5.209665108e+00 2.96 -5.146427610e+00 2.98 -5.080881371e+00 3.00 -5.013248133e+00 3.02 -4.943736279e+00 3.04 -4.872541562e+00 3.06 -4.799847815e+00 3.08 -4.725827613e+00 3.10 -4.650642911e+00 3.12 -4.574445645e+00 3.14 -4.497378310e+00 3.16 -4.419574504e+00 3.18 -4.341159451e+00 3.20 -4.262250489e+00 3.22 -4.182957547e+00 3.24 -4.103383588e+00 3.26 -4.023625032e+00 3.28 -3.943772163e+00 3.30 -3.863909508e+00 3.32 -3.784116204e+00 3.34 -3.704466339e+00 3.36 -3.625029282e+00 3.38 -3.545869991e+00 3.40 -3.467049305e+00 3.42 -3.388624223e+00 3.44 -3.310648163e+00 3.46 -3.233171209e+00 3.48 -3.156240345e+00 3.50 -3.079899670e+00 3.52 -3.004190601e+00 3.54 -2.929152067e+00 3.56 -2.854820682e+00 3.58 -2.781230914e+00 3.60 -2.708415232e+00 3.62 -2.636404251e+00 3.64 -2.565226854e+00 3.66 -2.494910312e+00 3.68 -2.425480387e+00 3.70 -2.356961426e+00 3.72 -2.289376441e+00 3.74 -2.222747183e+00 3.76 -2.157094201e+00 3.78 -2.092436897e+00 3.80 -2.028793562e+00 3.82 -1.966181413e+00 3.84 -1.904616616e+00 3.86 -1.844114299e+00 3.88 -1.784688563e+00 3.90 -1.726352481e+00 3.92 -1.669118094e+00 3.94 -1.612996398e+00 3.96 -1.557997329e+00 3.98 -1.504129744e+00 4.00 -1.451401395e+00 4.02 -1.399818903e+00 4.04 -1.349387733e+00 4.06 -1.300112165e+00 4.08 -1.251995262e+00 4.10 -1.205038848e+00 4.12 -1.159243478e+00 4.14 -1.114608419e+00 4.16 -1.071131629e+00 4.18 -1.028809742e+00 4.20 -9.876380603e-01 4.22 -9.476105447e-01 4.24 -9.087198206e-01 4.26 -8.685249038e-01 4.28 -7.814927616e-01 4.30 -6.116769348e-01 4.32 -5.259789709e-01 4.34 -4.968636693e-01 4.36 -4.843834625e-01 4.38 -4.722042734e-01 4.40 -4.603193472e-01 4.42 -4.487220380e-01 4.44 -4.374058110e-01 4.46 -4.263642435e-01 4.48 -4.155910263e-01 4.50 -4.050799645e-01 4.52 -3.948249780e-01 4.54 -3.848201021e-01 4.56 -3.750594870e-01 4.58 -3.655373982e-01 4.60 -3.562482158e-01 4.62 -3.471864344e-01 4.64 -3.383466619e-01 4.66 -3.297236190e-01 4.68 -3.213121385e-01 4.70 -3.131071635e-01 4.72 -3.051037469e-01 4.74 -2.972970500e-01 4.76 -2.896823408e-01 4.78 -2.822549932e-01 4.80 -2.750104847e-01 4.82 -2.679443956e-01 4.84 -2.610524072e-01 4.86 -2.543302997e-01 4.88 -2.477739514e-01 4.90 -2.413793361e-01 4.92 -2.348945142e-01 4.94 -2.251362184e-01 4.96 -2.012327512e-01 4.98 -1.311369670e-01 5.00 -2.491885118e-22 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