# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = NbTa2 # 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 nan 0.86 nan 0.88 nan 0.90 1.377654119e+03 0.92 1.294991404e+03 0.94 1.216975078e+03 0.96 1.143356750e+03 0.98 1.073900760e+03 1.00 1.008383545e+03 1.02 9.465930492e+02 1.04 8.883281436e+02 1.06 8.333980886e+02 1.08 7.816220167e+02 1.10 7.328284393e+02 1.12 6.868547788e+02 1.14 6.435469238e+02 1.16 6.027588045e+02 1.18 5.643519889e+02 1.20 5.281953001e+02 1.22 4.941644495e+02 1.24 4.621416907e+02 1.26 4.320154883e+02 1.28 4.036802036e+02 1.30 3.770357956e+02 1.32 3.519875367e+02 1.34 3.284457421e+02 1.36 3.063255129e+02 1.38 2.855464912e+02 1.40 2.660326277e+02 1.42 2.477119613e+02 1.44 2.305164080e+02 1.46 2.143815621e+02 1.48 1.992465058e+02 1.50 1.850536293e+02 1.52 1.717484588e+02 1.54 1.592794946e+02 1.56 1.475980553e+02 1.58 1.366581315e+02 1.60 1.264162459e+02 1.62 1.168313208e+02 1.64 1.078645522e+02 1.66 9.947928975e+01 1.68 9.164092369e+01 1.70 8.431677677e+01 1.72 7.747600179e+01 1.74 7.108948457e+01 1.76 6.512975163e+01 1.78 5.957088254e+01 1.80 5.438842702e+01 1.82 4.955932595e+01 1.84 4.506183658e+01 1.86 4.087546168e+01 1.88 3.698088209e+01 1.90 3.335989296e+01 1.92 2.999534318e+01 1.94 2.687107793e+01 1.96 2.397188435e+01 1.98 2.128343984e+01 2.00 1.879226314e+01 2.02 1.648566807e+01 2.04 1.435171948e+01 2.06 1.237919170e+01 2.08 1.055752907e+01 2.10 8.876808571e+00 2.12 7.327704461e+00 2.14 5.901454761e+00 2.16 4.589829488e+00 2.18 3.385100665e+00 2.20 2.280013848e+00 2.22 1.267761201e+00 2.24 3.419560677e-01 2.26 -5.033911805e-01 2.28 -1.273895924e+00 2.30 -1.974820849e+00 2.32 -2.611096378e+00 2.34 -3.187339930e+00 2.36 -3.707874159e+00 2.38 -4.176744214e+00 2.40 -4.597733995e+00 2.42 -4.974381566e+00 2.44 -5.309993702e+00 2.46 -5.607673662e+00 2.48 -5.871318909e+00 2.50 -6.104821039e+00 2.52 -6.305135383e+00 2.54 -6.477928925e+00 2.56 -6.625383172e+00 2.58 -6.749529797e+00 2.60 -6.852259805e+00 2.62 -6.935332149e+00 2.64 -7.000381883e+00 2.66 -7.048927830e+00 2.68 -7.082379802e+00 2.70 -7.102045417e+00 2.72 -7.109136511e+00 2.74 -7.104775164e+00 2.76 -7.089999400e+00 2.78 -7.065768522e+00 2.80 -7.032968150e+00 2.82 -6.992414958e+00 2.84 -6.944861122e+00 2.86 -6.890998512e+00 2.88 -6.831462379e+00 2.90 -6.766797795e+00 2.92 -6.697430891e+00 2.94 -6.623748189e+00 2.96 -6.546108568e+00 2.98 -6.464844842e+00 3.00 -6.380265253e+00 3.02 -6.292654908e+00 3.04 -6.202277044e+00 3.06 -6.109374609e+00 3.08 -6.014172109e+00 3.10 -5.916875328e+00 3.12 -5.817673930e+00 3.14 -5.716742393e+00 3.16 -5.614241308e+00 3.18 -5.510318715e+00 3.20 -5.405111487e+00 3.22 -5.298746773e+00 3.24 -5.191343514e+00 3.26 -5.083014055e+00 3.28 -4.973865854e+00 3.30 -4.864003316e+00 3.32 -4.753529735e+00 3.34 -4.642549369e+00 3.36 -4.531169616e+00 3.38 -4.419503295e+00 3.40 -4.307670967e+00 3.42 -4.195803281e+00 3.44 -4.084043234e+00 3.46 -3.972548271e+00 3.48 -3.861492106e+00 3.50 -3.751066100e+00 3.52 -3.641480058e+00 3.54 -3.532962250e+00 3.56 -3.425758494e+00 3.58 -3.320130137e+00 3.60 -3.216350819e+00 3.62 -3.114701945e+00 3.64 -3.015466912e+00 3.66 -2.918924181e+00 3.68 -2.825339466e+00 3.70 -2.734957371e+00 3.72 -2.647992943e+00 3.74 -2.564623680e+00 3.76 -2.484982546e+00 3.78 -2.409152536e+00 3.80 -2.337163264e+00 3.82 -2.268989874e+00 3.84 -2.204554455e+00 3.86 -2.143729876e+00 3.88 -2.086345826e+00 3.90 -2.032196619e+00 3.92 -1.981050230e+00 3.94 -1.932657926e+00 3.96 -1.886763875e+00 3.98 -1.843114126e+00 4.00 -1.801464477e+00 4.02 -1.761586863e+00 4.04 -1.723274043e+00 4.06 -1.686342529e+00 4.08 -1.650633839e+00 4.10 -1.616014251e+00 4.12 -1.582373367e+00 4.14 -1.549621787e+00 4.16 -1.517688263e+00 4.18 -1.486516624e+00 4.20 -1.456062763e+00 4.22 -1.426291867e+00 4.24 -1.397176032e+00 4.26 -1.368232695e+00 4.28 -1.330345370e+00 4.30 -1.259949726e+00 4.32 -1.154008242e+00 4.34 -1.109526037e+00 4.36 -1.089505958e+00 4.38 -1.069834892e+00 4.40 -1.050506021e+00 4.42 -1.031512686e+00 4.44 -1.012848388e+00 4.46 -9.945067824e-01 4.48 -9.764816785e-01 4.50 -9.587670357e-01 4.52 -9.413569610e-01 4.54 -9.242457054e-01 4.56 -9.074276615e-01 4.58 -8.908973593e-01 4.60 -8.746494640e-01 4.62 -8.586787717e-01 4.64 -8.429802067e-01 4.66 -8.275488177e-01 4.68 -8.123797750e-01 4.70 -7.974683665e-01 4.72 -7.828099948e-01 4.74 -7.684001737e-01 4.76 -7.542345252e-01 4.78 -7.403087760e-01 4.80 -7.266187543e-01 4.82 -7.131603871e-01 4.84 -6.999296965e-01 4.86 -6.869227973e-01 4.88 -6.741358937e-01 4.90 -6.615652767e-01 4.92 -6.473034516e-01 4.94 -6.074288557e-01 4.96 -4.842225242e-01 4.98 -2.318120881e-01 5.00 -1.149877213e-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