# 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 = Fe2Zr # 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 3.421212544e+02 0.92 3.217108045e+02 0.94 3.024369929e+02 0.96 2.842386753e+02 0.98 2.670579288e+02 1.00 2.508398840e+02 1.02 2.355325667e+02 1.04 2.210867481e+02 1.06 2.074558008e+02 1.08 1.945955647e+02 1.10 1.824642177e+02 1.12 1.710221542e+02 1.14 1.602318694e+02 1.16 1.500578499e+02 1.18 1.404664695e+02 1.20 1.314258907e+02 1.22 1.229059712e+02 1.24 1.148781751e+02 1.26 1.073154887e+02 1.28 1.001923411e+02 1.30 9.348452811e+01 1.32 8.716914076e+01 1.34 8.122449719e+01 1.36 7.563007822e+01 1.38 7.036646609e+01 1.40 6.541528650e+01 1.42 6.075915371e+01 1.44 5.638161828e+01 1.46 5.226711778e+01 1.48 4.840092986e+01 1.50 4.476912784e+01 1.52 4.135853866e+01 1.54 3.815670295e+01 1.56 3.515183716e+01 1.58 3.233279779e+01 1.60 2.968904735e+01 1.62 2.721062214e+01 1.64 2.488810179e+01 1.66 2.271258027e+01 1.68 2.067563854e+01 1.70 1.876931852e+01 1.72 1.698609849e+01 1.74 1.531886979e+01 1.76 1.376091471e+01 1.78 1.230588555e+01 1.80 1.094778479e+01 1.82 9.680946284e+00 1.84 8.500017488e+00 1.86 7.399942583e+00 1.88 6.375946488e+00 1.90 5.423519754e+00 1.92 4.538404226e+00 1.94 3.716579460e+00 1.96 2.954249892e+00 1.98 2.247832652e+00 2.00 1.593946030e+00 2.02 9.893985860e-01 2.04 4.311787918e-01 2.06 -8.355474463e-02 2.08 -5.574825369e-01 2.10 -9.931330060e-01 2.12 -1.392890771e+00 2.14 -1.759004511e+00 2.16 -2.093594413e+00 2.18 -2.398659202e+00 2.20 -2.676082814e+00 2.22 -2.927640707e+00 2.24 -3.155005819e+00 2.26 -3.359754231e+00 2.28 -3.543370504e+00 2.30 -3.707252739e+00 2.32 -3.852717367e+00 2.34 -3.981003673e+00 2.36 -4.093278079e+00 2.38 -4.190638203e+00 2.40 -4.274116683e+00 2.42 -4.344684811e+00 2.44 -4.403255961e+00 2.46 -4.450688830e+00 2.48 -4.487790711e+00 2.50 -4.515320109e+00 2.52 -4.533988444e+00 2.54 -4.544465430e+00 2.56 -4.547379194e+00 2.58 -4.543319265e+00 2.60 -4.532838761e+00 2.62 -4.516456464e+00 2.64 -4.494658779e+00 2.66 -4.467901582e+00 2.68 -4.436611973e+00 2.70 -4.401189923e+00 2.72 -4.362009844e+00 2.74 -4.319422058e+00 2.76 -4.273754195e+00 2.78 -4.225312511e+00 2.80 -4.174383130e+00 2.82 -4.121233222e+00 2.84 -4.066112109e+00 2.86 -4.009252320e+00 2.88 -3.950870576e+00 2.90 -3.891168726e+00 2.92 -3.830334632e+00 2.94 -3.768543000e+00 2.96 -3.705956167e+00 2.98 -3.642724844e+00 3.00 -3.578988815e+00 3.02 -3.514877603e+00 3.04 -3.450511087e+00 3.06 -3.386000096e+00 3.08 -3.321446963e+00 3.10 -3.256946046e+00 3.12 -3.192584226e+00 3.14 -3.128441369e+00 3.16 -3.064590767e+00 3.18 -3.001099553e+00 3.20 -2.938029088e+00 3.22 -2.875435331e+00 3.24 -2.813369186e+00 3.26 -2.751876824e+00 3.28 -2.690999997e+00 3.30 -2.630776322e+00 3.32 -2.571239555e+00 3.34 -2.512419850e+00 3.36 -2.454343998e+00 3.38 -2.397035655e+00 3.40 -2.340515554e+00 3.42 -2.284801711e+00 3.44 -2.229909609e+00 3.46 -2.175852379e+00 3.48 -2.122640964e+00 3.50 -2.070284280e+00 3.52 -2.018789361e+00 3.54 -1.968161500e+00 3.56 -1.918404373e+00 3.58 -1.869520170e+00 3.60 -1.821509702e+00 3.62 -1.774372513e+00 3.64 -1.728106980e+00 3.66 -1.682710404e+00 3.68 -1.638179105e+00 3.70 -1.594508498e+00 3.72 -1.551693176e+00 3.74 -1.509726980e+00 3.76 -1.468603068e+00 3.78 -1.428313977e+00 3.80 -1.388851684e+00 3.82 -1.350207661e+00 3.84 -1.312372928e+00 3.86 -1.275338099e+00 3.88 -1.239093427e+00 3.90 -1.203628849e+00 3.92 -1.168934023e+00 3.94 -1.134998364e+00 3.96 -1.101811079e+00 3.98 -1.069361197e+00 4.00 -1.037637602e+00 4.02 -1.006629053e+00 4.04 -9.763242157e-01 4.06 -9.467116841e-01 4.08 -9.177799997e-01 4.10 -8.895176734e-01 4.12 -8.619132032e-01 4.14 -8.349550910e-01 4.16 -8.086318583e-01 4.18 -7.829320603e-01 4.20 -7.578442990e-01 4.22 -7.333572351e-01 4.24 -7.094595988e-01 4.26 -6.859356243e-01 4.28 -6.586837904e-01 4.30 -6.169065627e-01 4.32 -5.588108075e-01 4.34 -5.287388641e-01 4.36 -5.101666418e-01 4.38 -4.920549825e-01 4.40 -4.743946433e-01 4.42 -4.571764910e-01 4.44 -4.403915056e-01 4.46 -4.240307843e-01 4.48 -4.080855439e-01 4.50 -3.925471237e-01 4.52 -3.774069876e-01 4.54 -3.626567259e-01 4.56 -3.482880570e-01 4.58 -3.342928279e-01 4.60 -3.206630161e-01 4.62 -3.073907293e-01 4.64 -2.944682063e-01 4.66 -2.818878172e-01 4.68 -2.696420628e-01 4.70 -2.577235753e-01 4.72 -2.461251169e-01 4.74 -2.348395799e-01 4.76 -2.238599859e-01 4.78 -2.131794848e-01 4.80 -2.027913538e-01 4.82 -1.926889967e-01 4.84 -1.828659422e-01 4.86 -1.733158434e-01 4.88 -1.640324758e-01 4.90 -1.550097361e-01 4.92 -1.458963286e-01 4.94 -1.325902511e-01 4.96 -1.056413284e-01 4.98 -5.514475514e-02 5.00 -2.396836135e-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