# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrNi2 # 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 nan 0.80 nan 0.82 nan 0.84 4.673626047e+02 0.86 4.345751110e+02 0.88 4.039436165e+02 0.90 3.753323321e+02 0.92 3.486137398e+02 0.94 3.236681025e+02 0.96 3.003830024e+02 0.98 2.786529058e+02 1.00 2.583787540e+02 1.02 2.394675768e+02 1.04 2.218321295e+02 1.06 2.053905503e+02 1.08 1.900660382e+02 1.10 1.757865493e+02 1.12 1.624845112e+02 1.14 1.500965539e+02 1.16 1.385632563e+02 1.18 1.278289082e+02 1.20 1.178412856e+02 1.22 1.085514397e+02 1.24 9.991349800e+01 1.26 9.188447743e+01 1.28 8.442410833e+01 1.30 7.749466891e+01 1.32 7.106082957e+01 1.34 6.508950640e+01 1.36 5.954972342e+01 1.38 5.441248302e+01 1.40 4.965064413e+01 1.42 4.523880770e+01 1.44 4.115320894e+01 1.46 3.737161615e+01 1.48 3.387323550e+01 1.50 3.063862164e+01 1.52 2.764959359e+01 1.54 2.488915584e+01 1.56 2.234142408e+01 1.58 1.999155550e+01 1.60 1.782568332e+01 1.62 1.583085529e+01 1.64 1.399497591e+01 1.66 1.230675223e+01 1.68 1.075564286e+01 1.70 9.331810237e+00 1.72 8.026075723e+00 1.74 6.829877479e+00 1.76 5.735230960e+00 1.78 4.734691830e+00 1.80 3.821321167e+00 1.82 2.988652834e+00 1.84 2.230662873e+00 1.86 1.541740795e+00 1.88 9.166626743e-01 1.90 3.505659144e-01 1.92 -1.610744036e-01 1.94 -6.224676849e-01 1.96 -1.037528591e+00 1.98 -1.409896505e+00 2.00 -1.742953757e+00 2.02 -2.039842699e+00 2.04 -2.303481701e+00 2.06 -2.536580115e+00 2.08 -2.741652294e+00 2.10 -2.921030711e+00 2.12 -3.076878232e+00 2.14 -3.211199603e+00 2.16 -3.325852195e+00 2.18 -3.422556051e+00 2.20 -3.502903282e+00 2.22 -3.568366856e+00 2.24 -3.620308823e+00 2.26 -3.659987916e+00 2.28 -3.688566807e+00 2.30 -3.707118783e+00 2.32 -3.716633975e+00 2.34 -3.718025206e+00 2.36 -3.712133441e+00 2.38 -3.699732873e+00 2.40 -3.681535665e+00 2.42 -3.658196378e+00 2.44 -3.630316090e+00 2.46 -3.598446245e+00 2.48 -3.563092235e+00 2.50 -3.524716734e+00 2.52 -3.483740546e+00 2.54 -3.440529242e+00 2.56 -3.395408440e+00 2.58 -3.348676734e+00 2.60 -3.300607632e+00 2.62 -3.251451284e+00 2.64 -3.201436085e+00 2.66 -3.150770175e+00 2.68 -3.099642830e+00 2.70 -3.048225757e+00 2.72 -2.996674302e+00 2.74 -2.945128564e+00 2.76 -2.893714435e+00 2.78 -2.842544570e+00 2.80 -2.791719271e+00 2.82 -2.741327328e+00 2.84 -2.691446777e+00 2.86 -2.642145621e+00 2.88 -2.593482485e+00 2.90 -2.545507232e+00 2.92 -2.498261530e+00 2.94 -2.451779385e+00 2.96 -2.406087633e+00 2.98 -2.361206408e+00 3.00 -2.317149580e+00 3.02 -2.273925171e+00 3.04 -2.231535762e+00 3.06 -2.189978883e+00 3.08 -2.149247397e+00 3.10 -2.109329889e+00 3.12 -2.070211059e+00 3.14 -2.031872118e+00 3.16 -1.994291206e+00 3.18 -1.957443823e+00 3.20 -1.921303282e+00 3.22 -1.885841172e+00 3.24 -1.851027849e+00 3.26 -1.816832938e+00 3.28 -1.783225831e+00 3.30 -1.750176204e+00 3.32 -1.717654502e+00 3.34 -1.685632417e+00 3.36 -1.654083323e+00 3.38 -1.622982662e+00 3.40 -1.592308276e+00 3.42 -1.562040661e+00 3.44 -1.532163151e+00 3.46 -1.502662011e+00 3.48 -1.473526449e+00 3.50 -1.444748550e+00 3.52 -1.416323126e+00 3.54 -1.388247504e+00 3.56 -1.360521256e+00 3.58 -1.333145892e+00 3.60 -1.306124516e+00 3.62 -1.279461480e+00 3.64 -1.253162031e+00 3.66 -1.227231970e+00 3.68 -1.201677346e+00 3.70 -1.176504167e+00 3.72 -1.151718160e+00 3.74 -1.127324567e+00 3.76 -1.103327985e+00 3.78 -1.079732248e+00 3.80 -1.056540350e+00 3.82 -1.033701549e+00 3.84 -1.006333929e+00 3.86 -9.454728900e-01 3.88 -7.674702425e-01 3.90 -5.400727901e-01 3.92 -5.232285240e-01 3.94 -5.068812705e-01 3.96 -4.910180919e-01 3.98 -4.756262463e-01 4.00 -4.606931977e-01 4.02 -4.462066237e-01 4.04 -4.321544233e-01 4.06 -4.185247221e-01 4.08 -4.053058770e-01 4.10 -3.924864802e-01 4.12 -3.800553618e-01 4.14 -3.680015916e-01 4.16 -3.563144808e-01 4.18 -3.449835818e-01 4.20 -3.339986885e-01 4.22 -3.233498356e-01 4.24 -3.130272976e-01 4.26 -3.030215867e-01 4.28 -2.933234513e-01 4.30 -2.839238735e-01 4.32 -2.748140661e-01 4.34 -2.659854702e-01 4.36 -2.574297515e-01 4.38 -2.491387971e-01 4.40 -2.411047122e-01 4.42 -2.328668587e-01 4.44 -2.187751666e-01 4.46 -1.838870567e-01 4.48 -1.050046606e-01 4.50 -1.052816252e-22 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