# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Hoyt-J-J-Garvin-J-W-Webb-E-B-Asta-M--Cu-Pb # implementation = 2003--Hoyt-J-J--Cu-Pb--LAMMPS--ipr1 # composition = CuPb2 # 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 -8.072242601e+02 0.92 -5.982044892e+02 0.94 -4.352481996e+02 0.96 -3.091165506e+02 0.98 -2.129906435e+02 1.00 -1.399411406e+02 1.02 -8.459771903e+01 1.04 -4.304441582e+01 1.06 -1.267060127e+01 1.08 9.642259472e+00 1.10 2.577765966e+01 1.12 3.714273023e+01 1.14 4.482144769e+01 1.16 4.987168611e+01 1.18 5.294957888e+01 1.20 5.449570777e+01 1.22 5.491446445e+01 1.24 5.454871843e+01 1.26 5.361715723e+01 1.28 5.225851359e+01 1.30 5.062640354e+01 1.32 4.882073260e+01 1.34 4.690289618e+01 1.36 4.491351589e+01 1.38 4.291277992e+01 1.40 4.092263898e+01 1.42 3.895686931e+01 1.44 3.703003700e+01 1.46 3.515277712e+01 1.48 3.333254531e+01 1.50 3.157571153e+01 1.52 2.989021369e+01 1.54 2.827403584e+01 1.56 2.672518811e+01 1.58 2.523761146e+01 1.60 2.380956863e+01 1.62 2.243649080e+01 1.64 2.112744144e+01 1.66 1.988612283e+01 1.68 1.871015143e+01 1.70 1.759014062e+01 1.72 1.652266578e+01 1.74 1.550450542e+01 1.76 1.453273623e+01 1.78 1.360536650e+01 1.80 1.272115779e+01 1.82 1.187958959e+01 1.84 1.108077250e+01 1.86 1.032615042e+01 1.88 9.614622848e+00 1.90 8.944715982e+00 1.92 8.313714413e+00 1.94 7.720894355e+00 1.96 7.164257270e+00 1.98 6.640003442e+00 2.00 6.145882492e+00 2.02 5.679676878e+00 2.04 5.239516456e+00 2.06 4.823695045e+00 2.08 4.430793848e+00 2.10 4.059817327e+00 2.12 3.710449157e+00 2.14 3.382319108e+00 2.16 3.072898253e+00 2.18 2.781251357e+00 2.20 2.506621871e+00 2.22 2.247669296e+00 2.24 2.003797655e+00 2.26 1.774583874e+00 2.28 1.559239689e+00 2.30 1.357120871e+00 2.32 1.168513553e+00 2.34 9.934269627e-01 2.36 8.307492879e-01 2.38 6.797537821e-01 2.40 5.395107615e-01 2.42 4.089485308e-01 2.44 2.871669523e-01 2.46 1.732705015e-01 2.48 6.647944809e-02 2.50 -3.391071082e-02 2.52 -1.285298875e-01 2.54 -2.178265785e-01 2.56 -3.019203482e-01 2.58 -3.509353552e-01 2.60 9.741892905e+00 2.62 6.443729442e+00 2.64 4.530272263e+00 2.66 2.985922864e+00 2.68 1.753956982e+00 2.70 7.825763278e-01 2.72 2.544455047e-02 2.74 -5.572157775e-01 2.76 -1.002841706e+00 2.78 -1.358852779e+00 2.80 -1.642028208e+00 2.82 -1.861544149e+00 2.84 -2.026031784e+00 2.86 -2.143826758e+00 2.88 -2.222940328e+00 2.90 -2.270354431e+00 2.92 -2.293532907e+00 2.94 -2.300513171e+00 2.96 -2.299101913e+00 2.98 -2.290044087e+00 3.00 -2.270573621e+00 3.02 -2.238746895e+00 3.04 -2.195570697e+00 3.06 -2.144110107e+00 3.08 -2.088588417e+00 3.10 -2.034586160e+00 3.12 -1.984404943e+00 3.14 -1.937704908e+00 3.16 -1.894093053e+00 3.18 -1.853243413e+00 3.20 -1.814885065e+00 3.22 -1.778813941e+00 3.24 -1.744869655e+00 3.26 -1.712974585e+00 3.28 -1.683164668e+00 3.30 -1.655467234e+00 3.32 -1.629988712e+00 3.34 -1.606895334e+00 3.36 -1.586400130e+00 3.38 -1.568315439e+00 3.40 -1.550630162e+00 3.42 -1.533007111e+00 3.44 -1.515530518e+00 3.46 -1.498268824e+00 3.48 -1.481301610e+00 3.50 -1.464710364e+00 3.52 -1.448571016e+00 3.54 -1.432939249e+00 3.56 -1.417859296e+00 3.58 -1.403365456e+00 3.60 -1.389440145e+00 3.62 -1.376031980e+00 3.64 -1.363051097e+00 3.66 -1.350360779e+00 3.68 -1.337783111e+00 3.70 -1.325247206e+00 3.72 -1.312742325e+00 3.74 -1.300260520e+00 3.76 -1.287784644e+00 3.78 -1.275301004e+00 3.80 -1.262797236e+00 3.82 -1.250261163e+00 3.84 -1.237674922e+00 3.86 -1.225022925e+00 3.88 -1.212292066e+00 3.90 -1.199463037e+00 3.92 -1.186516300e+00 3.94 -1.173433126e+00 3.96 -1.160197646e+00 3.98 -1.146785228e+00 4.00 -1.133169661e+00 4.02 -1.119332761e+00 4.04 -1.105252454e+00 4.06 -1.090901223e+00 4.08 -1.076252720e+00 4.10 -1.061281038e+00 4.12 -1.045956280e+00 4.14 -1.030245811e+00 4.16 -1.014117601e+00 4.18 -9.975396651e-01 4.20 -9.804712766e-01 4.22 -9.628705054e-01 4.24 -9.447020775e-01 4.26 -9.259667853e-01 4.28 -9.068989979e-01 4.30 -8.875996039e-01 4.32 -8.681028442e-01 4.34 -8.484465860e-01 4.36 -8.286705545e-01 4.38 -8.088182841e-01 4.40 -7.889408715e-01 4.42 -7.690988571e-01 4.44 -7.493420412e-01 4.46 -7.297292785e-01 4.48 -7.103253365e-01 4.50 -6.911943111e-01 4.52 -6.724050735e-01 4.54 -6.540294052e-01 4.56 -6.361410905e-01 4.58 -6.188140455e-01 4.60 -6.021235919e-01 4.62 -5.861503526e-01 4.64 -5.709722194e-01 4.66 -5.566232932e-01 4.68 -5.432164428e-01 4.70 -5.308403801e-01 4.72 -5.195547694e-01 4.74 -5.094024458e-01 4.76 -5.004242856e-01 4.78 -4.922138605e-01 4.80 -4.837917426e-01 4.82 -4.750187143e-01 4.84 -4.658631119e-01 4.86 -4.562825189e-01 4.88 -4.462399316e-01 4.90 -4.356882776e-01 4.92 -4.246341003e-01 4.94 -4.131786572e-01 4.96 -4.014065904e-01 4.98 -3.892049598e-01 5.00 -3.764141458e-01 5.02 -3.632275625e-01 5.04 -3.497098676e-01 5.06 -3.358248786e-01 5.08 -3.215783327e-01 5.10 -3.069838837e-01 5.12 -2.920436766e-01 5.14 -2.767648489e-01 5.16 -2.611599345e-01 5.18 -2.452384662e-01 5.20 -2.290245297e-01 5.22 -2.125260801e-01 5.24 -1.957868164e-01 5.26 -1.787517453e-01 5.28 -1.615342658e-01 5.30 -1.446605171e-01 5.32 -1.283721559e-01 5.34 -1.113288515e-01 5.36 -9.270755897e-02 5.38 -7.252163297e-02 5.40 -5.284229573e-02 5.42 -3.554136306e-02 5.44 -2.159766372e-02 5.46 -1.138888210e-02 5.48 -4.961940545e-03 5.50 -2.275642527e-03 5.52 -1.882140682e-03 5.54 -1.659098368e-03 5.56 -1.442528108e-03 5.58 -1.234629669e-03 5.60 -1.035070677e-03 5.62 -8.435305403e-04 5.64 -6.597000828e-04 5.66 -4.832811926e-04 5.68 -3.139864883e-04 5.70 -1.520434211e-04 5.72 1.987981345e-06 5.74 -2.795973305e-07 5.76 -2.775557562e-16 5.78 -2.775557562e-16 5.80 -2.775557562e-16 5.82 -2.775557562e-16 5.84 -2.775557562e-16 5.86 -2.775557562e-16 5.88 -2.775557562e-16 5.90 -2.775557562e-16 5.92 -2.775557562e-16 5.94 -2.775557562e-16 5.96 -2.775557562e-16 5.98 -2.775557562e-16 6.00 -2.775557562e-16