# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Ni # implementation = 2025--Ostovari-Moghaddam-A--Zr-Ni--LAMMPS--ipr1 # composition = NiZr2 # 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 2.914489937e+02 0.92 2.770685966e+02 0.94 2.633151596e+02 0.96 2.501641616e+02 0.98 2.375919005e+02 1.00 2.255754748e+02 1.02 2.140927649e+02 1.04 2.031224140e+02 1.06 1.926438089e+02 1.08 1.826370610e+02 1.10 1.730829872e+02 1.12 1.639630906e+02 1.14 1.552595417e+02 1.16 1.469551592e+02 1.18 1.390333915e+02 1.20 1.314782983e+02 1.22 1.242745321e+02 1.24 1.174073200e+02 1.26 1.108624465e+02 1.28 1.046262354e+02 1.30 9.868553325e+01 1.32 9.302769191e+01 1.34 8.764055255e+01 1.36 8.251242928e+01 1.38 7.763209337e+01 1.40 7.298875786e+01 1.42 6.857206249e+01 1.44 6.437205899e+01 1.46 6.037919672e+01 1.48 5.658430881e+01 1.50 5.297859844e+01 1.52 4.955362574e+01 1.54 4.630129490e+01 1.56 4.321384165e+01 1.58 4.028382119e+01 1.60 3.750409641e+01 1.62 3.486782644e+01 1.64 3.236845567e+01 1.66 2.999970293e+01 1.68 2.775555116e+01 1.70 2.563023735e+01 1.72 2.361824279e+01 1.74 2.171428369e+01 1.76 1.991330203e+01 1.78 1.821045680e+01 1.80 1.660111547e+01 1.82 1.508084581e+01 1.84 1.364540793e+01 1.86 1.229074663e+01 1.88 1.101298404e+01 1.90 9.808412454e+00 1.92 8.673487507e+00 1.94 7.604821505e+00 1.96 6.599177079e+00 1.98 5.653461011e+00 2.00 4.764718319e+00 2.02 3.930126554e+00 2.04 3.146990303e+00 2.06 2.412735901e+00 2.08 1.724906355e+00 2.10 1.081156436e+00 2.12 4.792479825e-01 2.14 -8.295462431e-02 2.16 -6.074888213e-01 2.18 -1.096298033e+00 2.20 -1.551235697e+00 2.22 -1.974069126e+00 2.24 -2.366483207e+00 2.26 -2.730083970e+00 2.28 -3.066402007e+00 2.30 -3.376895749e+00 2.32 -3.662954622e+00 2.34 -3.925902066e+00 2.36 -4.166998435e+00 2.38 -4.387443784e+00 2.40 -4.588380529e+00 2.42 -4.770896013e+00 2.44 -4.936024956e+00 2.46 -5.084751806e+00 2.48 -5.218012991e+00 2.50 -5.336699083e+00 2.52 -5.441656863e+00 2.54 -5.533691305e+00 2.56 -5.613567472e+00 2.58 -5.682012337e+00 2.60 -5.739716522e+00 2.62 -5.787335964e+00 2.64 -5.825493509e+00 2.66 -5.854780444e+00 2.68 -5.875757949e+00 2.70 -5.888958503e+00 2.72 -5.894887216e+00 2.74 -5.894023107e+00 2.76 -5.886820334e+00 2.78 -5.873709354e+00 2.80 -5.855098047e+00 2.82 -5.831372784e+00 2.84 -5.802899448e+00 2.86 -5.770024409e+00 2.88 -5.733075459e+00 2.90 -5.692362700e+00 2.92 -5.648179402e+00 2.94 -5.600802807e+00 2.96 -5.550494914e+00 2.98 -5.497503214e+00 3.00 -5.442061403e+00 3.02 -5.384390055e+00 3.04 -5.324697268e+00 3.06 -5.263179278e+00 3.08 -5.200021050e+00 3.10 -5.135396834e+00 3.12 -5.069470705e+00 3.14 -5.002397066e+00 3.16 -4.934321142e+00 3.18 -4.865379437e+00 3.20 -4.795700180e+00 3.22 -4.725403748e+00 3.24 -4.654603061e+00 3.26 -4.583403972e+00 3.28 -4.511905629e+00 3.30 -4.440200822e+00 3.32 -4.368376315e+00 3.34 -4.296513161e+00 3.36 -4.224687001e+00 3.38 -4.152968353e+00 3.40 -4.081422883e+00 3.42 -4.010111662e+00 3.44 -3.939091416e+00 3.46 -3.868414759e+00 3.48 -3.798130414e+00 3.50 -3.728283430e+00 3.52 -3.658915382e+00 3.54 -3.590064562e+00 3.56 -3.521766163e+00 3.58 -3.454052453e+00 3.60 -3.386952938e+00 3.62 -3.320494521e+00 3.64 -3.254701651e+00 3.66 -3.189596462e+00 3.68 -3.125198912e+00 3.70 -3.061526907e+00 3.72 -2.998596421e+00 3.74 -2.936421618e+00 3.76 -2.875014952e+00 3.78 -2.814387280e+00 3.80 -2.754547951e+00 3.82 -2.695504907e+00 3.84 -2.637264767e+00 3.86 -2.579832913e+00 3.88 -2.523213568e+00 3.90 -2.467409871e+00 3.92 -2.412423950e+00 3.94 -2.358256989e+00 3.96 -2.304909291e+00 3.98 -2.252380338e+00 4.00 -2.200668852e+00 4.02 -2.149772845e+00 4.04 -2.099689670e+00 4.06 -2.050416074e+00 4.08 -2.001948238e+00 4.10 -1.954281827e+00 4.12 -1.907412023e+00 4.14 -1.861333568e+00 4.16 -1.816040803e+00 4.18 -1.771527694e+00 4.20 -1.727787874e+00 4.22 -1.684814665e+00 4.24 -1.642601113e+00 4.26 -1.599173767e+00 4.28 -1.512936765e+00 4.30 -1.232693277e+00 4.32 -7.624796573e-01 4.34 -7.189026355e-01 4.36 -7.015102601e-01 4.38 -6.844916655e-01 4.40 -6.678402535e-01 4.42 -6.515494806e-01 4.44 -6.356128603e-01 4.46 -6.200239654e-01 4.48 -6.047764302e-01 4.50 -5.898639526e-01 4.52 -5.752802955e-01 4.54 -5.610192890e-01 4.56 -5.470748317e-01 4.58 -5.334408925e-01 4.60 -5.201115116e-01 4.62 -5.070808021e-01 4.64 -4.943429511e-01 4.66 -4.818922206e-01 4.68 -4.697229487e-01 4.70 -4.578295505e-01 4.72 -4.462065187e-01 4.74 -4.348484243e-01 4.76 -4.237499175e-01 4.78 -4.129057275e-01 4.80 -4.023106636e-01 4.82 -3.919596151e-01 4.84 -3.818475517e-01 4.86 -3.719695234e-01 4.88 -3.623206606e-01 4.90 -3.528961742e-01 4.92 -3.433875924e-01 4.94 -3.298641959e-01 4.96 -2.977237681e-01 4.98 -1.980165077e-01 5.00 -4.564922134e-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