# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D--Zr-Nb # implementation = 2021--Starikov-S--Zr-Nb--LAMMPS--ipr1 # composition = Nb2Zr # 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 nan 0.92 nan 0.94 nan 0.96 1.511905686e+02 0.98 1.476106311e+02 1.00 1.443913487e+02 1.02 1.416416487e+02 1.04 1.393670560e+02 1.06 1.373975068e+02 1.08 1.356760511e+02 1.10 1.341068733e+02 1.12 1.326484103e+02 1.14 1.312932214e+02 1.16 1.299842282e+02 1.18 1.286870112e+02 1.20 1.273955317e+02 1.22 1.261150273e+02 1.24 1.248355603e+02 1.26 1.236538304e+02 1.28 1.225597620e+02 1.30 1.215803271e+02 1.32 1.207133054e+02 1.34 1.199444243e+02 1.36 1.192674301e+02 1.38 1.186805766e+02 1.40 1.181696656e+02 1.42 1.176922108e+02 1.44 1.172195836e+02 1.46 1.167812662e+02 1.48 1.163948936e+02 1.50 1.160651931e+02 1.52 1.157974113e+02 1.54 1.155861642e+02 1.56 1.154232883e+02 1.58 1.153020891e+02 1.60 1.152080210e+02 1.62 1.151211591e+02 1.64 1.150365579e+02 1.66 1.149467405e+02 1.68 1.148427479e+02 1.70 1.147257893e+02 1.72 1.146193275e+02 1.74 1.145397175e+02 1.76 1.145020072e+02 1.78 1.144884456e+02 1.80 1.144852549e+02 1.82 1.144885331e+02 1.84 1.144841576e+02 1.86 1.144664646e+02 1.88 1.144397448e+02 1.90 1.144099952e+02 1.92 1.143891212e+02 1.94 1.143892693e+02 1.96 1.144123044e+02 1.98 1.144531772e+02 2.00 1.145059652e+02 2.02 1.145517926e+02 2.04 1.146019704e+02 2.06 1.146458224e+02 2.08 1.146824049e+02 2.10 9.827126005e+01 2.12 7.254531009e+01 2.14 5.371414892e+01 2.16 4.005595249e+01 2.18 2.726460319e+01 2.20 1.800796097e+01 2.22 1.139667249e+01 2.24 6.630053200e+00 2.26 3.179929549e+00 2.28 7.147840915e-01 2.30 -9.707632571e-01 2.32 -2.036545193e+00 2.34 -2.656741778e+00 2.36 -3.020409147e+00 2.38 -3.313134218e+00 2.40 -3.711726106e+00 2.42 -4.119550843e+00 2.44 -4.468146348e+00 2.46 -4.776567133e+00 2.48 -5.058826965e+00 2.50 -5.233557392e+00 2.52 -5.405753629e+00 2.54 -5.560922507e+00 2.56 -5.692038272e+00 2.58 -5.797406944e+00 2.60 -5.881115205e+00 2.62 -5.951742696e+00 2.64 -6.015498914e+00 2.66 -6.075832787e+00 2.68 -6.128569218e+00 2.70 -6.163092331e+00 2.72 -6.171924652e+00 2.74 -6.151455572e+00 2.76 -6.099847424e+00 2.78 -6.021320031e+00 2.80 -5.928508553e+00 2.82 -5.851469406e+00 2.84 -5.794754138e+00 2.86 -5.764006974e+00 2.88 -5.760750173e+00 2.90 -5.782498841e+00 2.92 -5.823379267e+00 2.94 -5.875337021e+00 2.96 -5.930168121e+00 2.98 -5.979554032e+00 3.00 -6.017371988e+00 3.02 -6.044968473e+00 3.04 -6.058675420e+00 3.06 -6.062048726e+00 3.08 -6.058326097e+00 3.10 -6.050448709e+00 3.12 -6.037964904e+00 3.14 -6.016742316e+00 3.16 -5.982737421e+00 3.18 -5.932358207e+00 3.20 -5.861242258e+00 3.22 -5.761848448e+00 3.24 -5.623078439e+00 3.26 -5.473712624e+00 3.28 -5.324767287e+00 3.30 -5.178622216e+00 3.32 -5.037375960e+00 3.34 -4.902588132e+00 3.36 -4.775040343e+00 3.38 -4.653454083e+00 3.40 -4.536136747e+00 3.42 -4.422003665e+00 3.44 -4.310407415e+00 3.46 -4.201080219e+00 3.48 -4.093583389e+00 3.50 -3.987488835e+00 3.52 -3.882954457e+00 3.54 -3.780325079e+00 3.56 -3.679806181e+00 3.58 -3.581599423e+00 3.60 -3.485803450e+00 3.62 -3.392469663e+00 3.64 -3.301679863e+00 3.66 -3.213605831e+00 3.68 -3.128934266e+00 3.70 -3.047519285e+00 3.72 -2.969073784e+00 3.74 -2.893200205e+00 3.76 -2.819520491e+00 3.78 -2.747383209e+00 3.80 -2.675496345e+00 3.82 -2.601040146e+00 3.84 -2.521654991e+00 3.86 -2.435119182e+00 3.88 -2.337968174e+00 3.90 -2.227610655e+00 3.92 -2.102494389e+00 3.94 -1.961141615e+00 3.96 -1.802850239e+00 3.98 -1.627149970e+00 4.00 -1.434684550e+00 4.02 -1.226409212e+00 4.04 -1.006949379e+00 4.06 -7.821468832e-01 4.08 -5.573074634e-01 4.10 -3.490749504e-01 4.12 -1.377696034e-01 4.14 5.623495551e-02 4.16 2.319155150e-01 4.18 3.873739010e-01 4.20 5.202273978e-01 4.22 6.295473660e-01 4.24 7.159851749e-01 4.26 7.826822241e-01 4.28 8.331005970e-01 4.30 8.702765978e-01 4.32 8.967492922e-01 4.34 9.145249368e-01 4.36 9.253820886e-01 4.38 9.310219828e-01 4.40 9.331562087e-01 4.42 9.335586958e-01 4.44 9.340832751e-01 4.46 9.366502165e-01 4.48 9.431057771e-01 4.50 9.538575898e-01 4.52 9.682247308e-01 4.54 9.854204068e-01 4.56 1.004593486e+00 4.58 1.024890731e+00 4.60 1.045476680e+00 4.62 1.065548302e+00 4.64 1.084347611e+00 4.66 1.101169754e+00 4.68 1.115365944e+00 4.70 1.126339973e+00 4.72 1.133538666e+00 4.74 1.136706721e+00 4.76 1.136211532e+00 4.78 1.132516391e+00 4.80 1.126054054e+00 4.82 1.117235467e+00 4.84 1.106457299e+00 4.86 1.094109826e+00 4.88 1.080582982e+00 4.90 1.066270971e+00 4.92 1.051576175e+00 4.94 1.036910867e+00 4.96 1.022700894e+00 4.98 1.009347396e+00 5.00 9.970412227e-01 5.02 9.859027126e-01 5.04 9.760515717e-01 5.06 9.676068675e-01 5.08 9.606870870e-01 5.10 9.554097943e-01 5.12 9.518919819e-01 5.14 9.502495599e-01 5.16 9.505946089e-01 5.18 9.528824133e-01 5.20 9.568428616e-01 5.22 9.621782445e-01 5.24 9.684347107e-01 5.26 9.750251029e-01 5.28 9.813584124e-01 5.30 9.868432177e-01 5.32 9.908879819e-01 5.34 9.929010711e-01 5.36 9.922886698e-01 5.38 9.887114084e-01 5.40 9.825396302e-01 5.42 9.734840779e-01 5.44 9.611836938e-01 5.46 9.452645887e-01 5.48 9.255425021e-01 5.50 9.022697829e-01 5.52 8.757589987e-01 5.54 8.463296756e-01 5.56 8.143101224e-01 5.58 7.800398729e-01 5.60 7.438714557e-01 5.62 7.061707767e-01 5.64 6.673171117e-01 5.66 6.277026718e-01 5.68 5.877308852e-01 5.70 5.478157386e-01 5.72 5.083479056e-01 5.74 4.695332719e-01 5.76 4.315080229e-01 5.78 3.944096158e-01 5.80 3.583754155e-01 5.82 3.235411464e-01 5.84 2.900399855e-01 5.86 2.580013366e-01 5.88 2.275507148e-01 5.90 1.988094055e-01 5.92 1.718948015e-01 5.94 1.469210365e-01 5.96 1.239964228e-01 5.98 1.031556157e-01 6.00 8.436088929e-02