# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = As2Au # 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 nan 0.92 -1.513537838e+06 0.94 -3.609678972e+05 0.96 -3.292245988e+04 0.98 2.118198795e+02 1.00 2.530585726e+02 1.02 2.335209122e+02 1.04 2.149678887e+02 1.06 1.984895988e+02 1.08 1.831203689e+02 1.10 1.692612947e+02 1.12 1.563537642e+02 1.14 1.444181856e+02 1.16 1.337656806e+02 1.18 1.236540836e+02 1.20 1.143889186e+02 1.22 1.059296624e+02 1.24 9.813280617e+01 1.26 9.067900380e+01 1.28 8.383772810e+01 1.30 7.742207528e+01 1.32 7.147338601e+01 1.34 6.593998590e+01 1.36 6.112503492e+01 1.38 5.625780928e+01 1.40 5.177894009e+01 1.42 4.746398804e+01 1.44 4.339967997e+01 1.46 3.981649612e+01 1.48 3.622742464e+01 1.50 3.287345643e+01 1.52 2.973176592e+01 1.54 2.678530375e+01 1.56 2.403069138e+01 1.58 2.145379316e+01 1.60 1.916924633e+01 1.62 1.692882587e+01 1.64 1.484590102e+01 1.66 1.296775746e+01 1.68 1.118311438e+01 1.70 9.535301749e+00 1.72 8.012945830e+00 1.74 6.603960481e+00 1.76 5.544835348e+00 1.78 4.347172290e+00 1.80 3.251659681e+00 1.82 2.250955938e+00 1.84 1.364373428e+00 1.86 5.349245909e-01 1.88 -2.146283352e-01 1.90 -8.904019050e-01 1.92 -1.498488292e+00 1.94 -2.044831406e+00 1.96 -2.534207704e+00 1.98 -2.971006248e+00 2.00 -3.258782365e+00 2.02 -3.544369424e+00 2.04 -3.847589915e+00 2.06 -4.111282809e+00 2.08 -4.338405084e+00 2.10 -4.531518314e+00 2.12 -4.693168335e+00 2.14 -4.770525760e+00 2.16 -4.869334846e+00 2.18 -4.938556485e+00 2.20 -4.982008915e+00 2.22 -5.003960564e+00 2.24 -5.008519486e+00 2.26 -4.998673064e+00 2.28 -4.976884373e+00 2.30 -4.945645306e+00 2.32 -4.907069647e+00 2.34 -4.862179781e+00 2.36 -4.810836354e+00 2.38 -4.754121502e+00 2.40 -4.569938139e+00 2.42 -4.500733410e+00 2.44 -4.425071248e+00 2.46 -4.343868231e+00 2.48 -4.258077470e+00 2.50 -4.168728244e+00 2.52 -4.076995533e+00 2.54 -3.984070745e+00 2.56 -3.891145291e+00 2.58 -3.859007011e+00 2.60 -3.841532692e+00 2.62 -3.827399471e+00 2.64 -3.810057604e+00 2.66 -3.789524476e+00 2.68 -3.764793389e+00 2.70 -3.735713279e+00 2.72 -3.703122546e+00 2.74 -3.667577232e+00 2.76 -3.629353319e+00 2.78 -3.622338714e+00 2.80 -3.611169032e+00 2.82 -3.593249997e+00 2.84 -3.569059242e+00 2.86 -3.540236748e+00 2.88 -3.508336352e+00 2.90 -3.474542498e+00 2.92 -3.437916709e+00 2.94 -3.394875487e+00 2.96 -3.342317960e+00 2.98 -3.277921297e+00 3.00 -3.201249808e+00 3.02 -3.115431117e+00 3.04 -3.023388714e+00 3.06 -2.928155421e+00 3.08 -2.832689538e+00 3.10 -2.741066288e+00 3.12 -2.657433972e+00 3.14 -2.430045729e+00 3.16 -2.371068605e+00 3.18 -2.323401132e+00 3.20 -2.285638066e+00 3.22 -2.256240391e+00 3.24 -2.233724814e+00 3.26 -2.216738874e+00 3.28 -2.204072986e+00 3.30 -2.194662111e+00 3.32 -2.187582381e+00 3.34 -2.182044185e+00 3.36 -2.177383028e+00 3.38 -2.173049304e+00 3.40 -2.168634972e+00 3.42 -2.163921053e+00 3.44 -2.158822165e+00 3.46 -2.153379311e+00 3.48 -2.146951379e+00 3.50 -2.138372167e+00 3.52 -2.126852221e+00 3.54 -2.111978459e+00 3.56 -2.093683540e+00 3.58 -2.072262266e+00 3.60 -2.048407143e+00 3.62 -2.023007850e+00 3.64 -1.997075893e+00 3.66 -1.971698560e+00 3.68 -1.903651826e+00 3.70 -1.881085658e+00 3.72 -1.859011868e+00 3.74 -1.837482875e+00 3.76 -1.816502002e+00 3.78 -1.796113009e+00 3.80 -1.776351238e+00 3.82 -1.757223625e+00 3.84 -1.738711920e+00 3.86 -1.720775755e+00 3.88 -1.703355480e+00 3.90 -1.686374683e+00 3.92 -1.669728097e+00 3.94 -1.653243923e+00 3.96 -1.636719633e+00 3.98 -1.619925276e+00 4.00 -1.602565212e+00 4.02 -1.584407568e+00 4.04 -1.565238140e+00 4.06 -1.544766217e+00 4.08 -1.522602334e+00 4.10 -1.498281620e+00 4.12 -1.471352214e+00 4.14 -1.441707689e+00 4.16 -1.409380861e+00 4.18 -1.374403955e+00 4.20 -1.336834903e+00 4.22 -1.296762976e+00 4.24 -1.254314191e+00 4.26 -1.209656338e+00 4.28 -1.163003495e+00 4.30 -1.114619905e+00 4.32 -1.064823069e+00 4.34 -1.014023616e+00 4.36 -9.628316501e-01 4.38 -9.119693832e-01 4.40 -8.622405087e-01 4.42 -8.145233059e-01 4.44 -7.697603348e-01 4.46 -7.289445724e-01 4.48 -6.930578059e-01 4.50 -6.624460705e-01 4.52 -6.369183696e-01 4.54 -6.162007487e-01 4.56 -5.999583600e-01 4.58 -5.878058660e-01 4.60 -5.793172694e-01 4.62 -5.740350109e-01 4.64 -5.714782109e-01 4.66 -5.711499591e-01 4.68 -5.725435836e-01 4.70 -5.751478538e-01 4.72 -5.784510893e-01 4.74 -5.819441648e-01 4.76 -5.851247290e-01 4.78 -5.875034606e-01 4.80 -5.885967126e-01 4.82 -5.879226298e-01 4.84 -5.850078764e-01 4.86 -5.797080923e-01 4.88 -5.722770453e-01 4.90 -5.629884105e-01 4.92 -5.521135419e-01 4.94 -5.399231734e-01 4.96 -5.266888498e-01 4.98 -5.126840949e-01 5.00 -4.981853210e-01 5.02 -4.834724822e-01 5.04 -4.688294746e-01 5.06 -4.545442818e-01 5.08 -4.409088671e-01 5.10 -4.282188102e-01 5.12 -4.167726875e-01 5.14 -4.068711951e-01 5.16 -3.988160120e-01 5.18 -3.929031749e-01 5.20 -3.893356568e-01 5.22 -3.866204812e-01 5.24 -3.840516420e-01 5.26 -3.815982469e-01 5.28 -3.792302686e-01 5.30 -3.769183462e-01 5.32 -3.746335430e-01 5.34 -3.723473230e-01 5.36 -3.700312374e-01 5.38 -3.676568785e-01 5.40 -3.651957507e-01 5.42 -3.626191801e-01 5.44 -3.598982442e-01 5.46 -3.570037230e-01 5.48 -3.539060703e-01 5.50 -3.505754043e-01 5.52 -3.469815181e-01 5.54 -3.430939086e-01 5.56 -3.388818242e-01 5.58 -3.343143327e-01 5.60 -3.293774628e-01 5.62 -3.241151480e-01 5.64 -3.185839581e-01 5.66 -3.128408957e-01 5.68 -3.069433677e-01 5.70 -3.009491553e-01 5.72 -2.949163829e-01 5.74 -2.889034859e-01 5.76 -2.829691765e-01 5.78 -2.771724082e-01 5.80 -2.715723386e-01 5.82 -2.662282906e-01 5.84 -2.611997124e-01 5.86 -2.565461358e-01 5.88 -2.523271335e-01 5.90 -2.486022752e-01 5.92 -2.454310826e-01 5.94 -2.428729862e-01 5.96 -2.409873393e-01 5.98 -2.398330722e-01 6.00 -1.113916119e-01