# 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 = NbZr2 # 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 6.498368106e+02 0.92 6.152206534e+02 0.94 5.823181626e+02 0.96 5.510487416e+02 0.98 5.213354274e+02 1.00 4.931047317e+02 1.02 4.662864906e+02 1.04 4.408137191e+02 1.06 4.166224724e+02 1.08 3.936517132e+02 1.10 3.718431845e+02 1.12 3.511412874e+02 1.14 3.314929646e+02 1.16 3.128475888e+02 1.18 2.951568553e+02 1.20 2.783746799e+02 1.22 2.624571008e+02 1.24 2.473621844e+02 1.26 2.330499359e+02 1.28 2.194822130e+02 1.30 2.066226434e+02 1.32 1.944365464e+02 1.34 1.828908572e+02 1.36 1.719540547e+02 1.38 1.615960926e+02 1.40 1.517883333e+02 1.42 1.425034846e+02 1.44 1.337155390e+02 1.46 1.253997162e+02 1.48 1.175324076e+02 1.50 1.100911233e+02 1.52 1.030544414e+02 1.54 9.640195967e+01 1.56 9.011424904e+01 1.58 8.417280953e+01 1.60 7.856002772e+01 1.62 7.325913624e+01 1.64 6.825417513e+01 1.66 6.352995468e+01 1.68 5.907202013e+01 1.70 5.486661782e+01 1.72 5.090066278e+01 1.74 4.716170787e+01 1.76 4.363791425e+01 1.78 4.031802307e+01 1.80 3.719132859e+01 1.82 3.424765234e+01 1.84 3.147731851e+01 1.86 2.887113042e+01 1.88 2.642034805e+01 1.90 2.411666659e+01 1.92 2.195219592e+01 1.94 1.991944103e+01 1.96 1.801128332e+01 1.98 1.622096280e+01 2.00 1.454206093e+01 2.02 1.296848450e+01 2.04 1.149444997e+01 2.06 1.011446870e+01 2.08 8.823332799e+00 2.10 7.616101606e+00 2.12 6.488088813e+00 2.14 5.434850172e+00 2.16 4.452171746e+00 2.18 3.536058743e+00 2.20 2.682724825e+00 2.22 1.888581924e+00 2.24 1.150230553e+00 2.26 4.644505221e-01 2.28 -1.718078774e-01 2.30 -7.614322855e-01 2.32 -1.307156312e+00 2.34 -1.811567173e+00 2.36 -2.277112981e+00 2.38 -2.706109700e+00 2.40 -3.100747757e+00 2.42 -3.463098350e+00 2.44 -3.795119463e+00 2.46 -4.098661580e+00 2.48 -4.375473143e+00 2.50 -4.627205745e+00 2.52 -4.855419064e+00 2.54 -5.061585583e+00 2.56 -5.247095065e+00 2.58 -5.413258817e+00 2.60 -5.561313758e+00 2.62 -5.692426276e+00 2.64 -5.807695910e+00 2.66 -5.908158854e+00 2.68 -5.994791275e+00 2.70 -6.068512496e+00 2.72 -6.130187998e+00 2.74 -6.180632290e+00 2.76 -6.220611641e+00 2.78 -6.250846667e+00 2.80 -6.272014799e+00 2.82 -6.284752632e+00 2.84 -6.289658152e+00 2.86 -6.287292857e+00 2.88 -6.278183780e+00 2.90 -6.262825400e+00 2.92 -6.241681472e+00 2.94 -6.215186760e+00 2.96 -6.183748687e+00 2.98 -6.147749332e+00 3.00 -6.107564436e+00 3.02 -6.063568499e+00 3.04 -6.016111213e+00 3.06 -5.965517255e+00 3.08 -5.912087889e+00 3.10 -5.856102485e+00 3.12 -5.797819953e+00 3.14 -5.737480111e+00 3.16 -5.675304984e+00 3.18 -5.611500031e+00 3.20 -5.546255315e+00 3.22 -5.479746608e+00 3.24 -5.412136445e+00 3.26 -5.343575120e+00 3.28 -5.274201633e+00 3.30 -5.204144585e+00 3.32 -5.133523029e+00 3.34 -5.062447272e+00 3.36 -4.991019634e+00 3.38 -4.919335169e+00 3.40 -4.847482335e+00 3.42 -4.775543636e+00 3.44 -4.703596211e+00 3.46 -4.631712392e+00 3.48 -4.559960222e+00 3.50 -4.488403932e+00 3.52 -4.417104383e+00 3.54 -4.346119462e+00 3.56 -4.275504448e+00 3.58 -4.205312333e+00 3.60 -4.135594105e+00 3.62 -4.066398993e+00 3.64 -3.997774675e+00 3.66 -3.929767436e+00 3.68 -3.862422303e+00 3.70 -3.795783129e+00 3.72 -3.729892644e+00 3.74 -3.664792471e+00 3.76 -3.600523105e+00 3.78 -3.537123857e+00 3.80 -3.474632777e+00 3.82 -3.413086535e+00 3.84 -3.352520291e+00 3.86 -3.292967535e+00 3.88 -3.234459915e+00 3.90 -3.177027051e+00 3.92 -3.120696343e+00 3.94 -3.065492773e+00 3.96 -3.011438712e+00 3.98 -2.958553731e+00 4.00 -2.906854430e+00 4.02 -2.856354277e+00 4.04 -2.807063470e+00 4.06 -2.758988822e+00 4.08 -2.712133684e+00 4.10 -2.666497881e+00 4.12 -2.622077699e+00 4.14 -2.578865893e+00 4.16 -2.536851740e+00 4.18 -2.496021120e+00 4.20 -2.456356630e+00 4.22 -2.417837742e+00 4.24 -2.380440975e+00 4.26 -2.342231420e+00 4.28 -2.269614354e+00 4.30 -2.148768954e+00 4.32 -2.067141241e+00 4.34 -2.037108198e+00 4.36 -2.024099580e+00 4.38 -2.011072455e+00 4.40 -1.998021678e+00 4.42 -1.984942549e+00 4.44 -1.971830796e+00 4.46 -1.958682568e+00 4.48 -1.945494422e+00 4.50 -1.932263304e+00 4.52 -1.918986543e+00 4.54 -1.905661833e+00 4.56 -1.892287220e+00 4.58 -1.878861091e+00 4.60 -1.865382157e+00 4.62 -1.851849442e+00 4.64 -1.838262268e+00 4.66 -1.824620242e+00 4.68 -1.810923243e+00 4.70 -1.797171410e+00 4.72 -1.783365125e+00 4.74 -1.769505006e+00 4.76 -1.755591890e+00 4.78 -1.741626823e+00 4.80 -1.727611045e+00 4.82 -1.713545984e+00 4.84 -1.699433238e+00 4.86 -1.685274568e+00 4.88 -1.671071886e+00 4.90 -1.656827242e+00 4.92 -1.638460328e+00 4.94 -1.563688892e+00 4.96 -1.297376988e+00 4.98 -6.860660671e-01 5.00 -5.899889369e-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