# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--LAMMPS--ipr1 # composition = Cr2Fe # 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 8.275505496e+02 0.80 7.685206764e+02 0.82 7.134883066e+02 0.84 6.621930386e+02 0.86 6.143908923e+02 0.88 5.698533013e+02 0.90 5.283661644e+02 0.92 4.897289555e+02 0.94 4.537539063e+02 0.96 4.202652124e+02 0.98 3.890982666e+02 1.00 3.600989679e+02 1.02 3.331230739e+02 1.04 3.080355910e+02 1.06 2.847102011e+02 1.08 2.630287031e+02 1.10 2.428805097e+02 1.12 2.241622019e+02 1.14 2.067770804e+02 1.16 1.906347418e+02 1.18 1.756506806e+02 1.20 1.617459165e+02 1.22 1.488466445e+02 1.24 1.368839226e+02 1.26 1.257933725e+02 1.28 1.155148544e+02 1.30 1.059921948e+02 1.32 9.717293583e+01 1.34 8.900809899e+01 1.36 8.145196387e+01 1.38 7.446186018e+01 1.40 6.799797255e+01 1.42 6.202315192e+01 1.44 5.650271661e+01 1.46 5.140432224e+01 1.48 4.669782515e+01 1.50 4.235513785e+01 1.52 3.835009378e+01 1.54 3.465832067e+01 1.56 3.125712205e+01 1.58 2.812536639e+01 1.60 2.524338337e+01 1.62 2.259286680e+01 1.64 2.015679294e+01 1.66 1.791936096e+01 1.68 1.586587649e+01 1.70 1.398266756e+01 1.72 1.225701723e+01 1.74 1.067710049e+01 1.76 9.231925122e+00 1.78 7.911276296e+00 1.80 6.705664708e+00 1.82 5.606277966e+00 1.84 4.604935131e+00 1.86 3.694044124e+00 1.88 2.866561018e+00 1.90 2.115927513e+00 1.92 1.436039277e+00 1.94 8.212468622e-01 1.96 2.663253887e-01 1.98 -2.335559342e-01 2.00 -6.828615912e-01 2.02 -1.085712976e+00 2.04 -1.445918983e+00 2.06 -1.766993824e+00 2.08 -2.052179379e+00 2.10 -2.304464800e+00 2.12 -2.526604742e+00 2.14 -2.721136331e+00 2.16 -2.890394940e+00 2.18 -3.036519327e+00 2.20 -3.161436281e+00 2.22 -3.266910994e+00 2.24 -3.354570521e+00 2.26 -3.425913424e+00 2.28 -3.482318798e+00 2.30 -3.525054757e+00 2.32 -3.555286419e+00 2.34 -3.574083441e+00 2.36 -3.582427170e+00 2.38 -3.581217439e+00 2.40 -3.571278181e+00 2.42 -3.553322114e+00 2.44 -3.527929720e+00 2.46 -3.496023354e+00 2.48 -3.458139812e+00 2.50 -3.414739434e+00 2.52 -3.366294355e+00 2.54 -3.313229214e+00 2.56 -3.255948713e+00 2.58 -3.194843053e+00 2.60 -3.130292862e+00 2.62 -3.062673983e+00 2.64 -2.992361978e+00 2.66 -2.919736117e+00 2.68 -2.845182626e+00 2.70 -2.769096902e+00 2.72 -2.691884404e+00 2.74 -2.613959954e+00 2.76 -2.535745227e+00 2.78 -2.457664340e+00 2.80 -2.380137557e+00 2.82 -2.303573353e+00 2.84 -2.228359240e+00 2.86 -2.154851961e+00 2.88 -2.083367805e+00 2.90 -2.014173852e+00 2.92 -1.947480959e+00 2.94 -1.883439154e+00 2.96 -1.822135920e+00 2.98 -1.763597563e+00 3.00 -1.707793551e+00 3.02 -1.654643466e+00 3.04 -1.604025929e+00 3.06 -1.555788767e+00 3.08 -1.509759586e+00 3.10 -1.465756007e+00 3.12 -1.423594879e+00 3.14 -1.383099994e+00 3.16 -1.344108006e+00 3.18 -1.306472429e+00 3.20 -1.270065818e+00 3.22 -1.234780304e+00 3.24 -1.200526831e+00 3.26 -1.167233421e+00 3.28 -1.134842849e+00 3.30 -1.103310060e+00 3.32 -1.072599590e+00 3.34 -1.042683205e+00 3.36 -1.013537876e+00 3.38 -9.851438176e-01 3.40 -9.554282336e-01 3.42 -9.058192487e-01 3.44 -8.044179451e-01 3.46 -6.785113814e-01 3.48 -6.533518860e-01 3.50 -6.351182488e-01 3.52 -6.173687389e-01 3.54 -6.000932833e-01 3.56 -5.832817387e-01 3.58 -5.669239225e-01 3.60 -5.510096422e-01 3.62 -5.355287212e-01 3.64 -5.204710218e-01 3.66 -5.058264659e-01 3.68 -4.915850538e-01 3.70 -4.777368807e-01 3.72 -4.642721506e-01 3.74 -4.511811897e-01 3.76 -4.384544571e-01 3.78 -4.260825548e-01 3.80 -4.140562356e-01 3.82 -4.023664104e-01 3.84 -3.910041543e-01 3.86 -3.799607109e-01 3.88 -3.692274969e-01 3.90 -3.587961049e-01 3.92 -3.475896661e-01 3.94 -3.223574075e-01 3.96 -2.521659105e-01 3.98 -1.160634239e-01 4.00 -4.602979096e-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