# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--LAMMPS--ipr1 # composition = 1732 # 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 2022-12-14 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 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 nan 1.18 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 nan 1.30 nan 1.32 nan 1.34 nan 1.36 nan 1.38 nan 1.40 nan 1.42 nan 1.44 nan 1.46 5.376711617e+00 1.48 4.401084601e+00 1.50 nan 1.52 2.619305037e+00 1.54 nan 1.56 1.045319480e+00 1.58 nan 1.60 -3.105787182e-01 1.62 nan 1.64 -1.480963411e+00 1.66 -2.011829365e+00 1.68 nan 1.70 -2.983782718e+00 1.72 -3.423534558e+00 1.74 -3.830301661e+00 1.76 -4.196369747e+00 1.78 -4.515574712e+00 1.80 -4.791400948e+00 1.82 -5.028183325e+00 1.84 -5.230415037e+00 1.86 -5.404084097e+00 1.88 -5.554848475e+00 1.90 -5.686890419e+00 1.92 -5.800205329e+00 1.94 -5.889458411e+00 1.96 -5.955488393e+00 1.98 -6.002557327e+00 2.00 -6.036095379e+00 2.02 -6.059469814e+00 2.04 -6.074849508e+00 2.06 -6.082540430e+00 2.08 -6.081391292e+00 2.10 -6.069437449e+00 2.12 -6.043051526e+00 2.14 -6.003688331e+00 2.16 -5.954208549e+00 2.18 -5.899345623e+00 2.20 -5.843805855e+00 2.22 -5.791120691e+00 2.24 -5.743151067e+00 2.26 -5.700196265e+00 2.28 -5.661570798e+00 2.30 -5.626257691e+00 2.32 -5.592956741e+00 2.34 -5.562206125e+00 2.36 -5.536170905e+00 2.38 -5.514549071e+00 2.40 -5.497084463e+00 2.42 -5.483843812e+00 2.44 -5.474603070e+00 2.46 -5.468876761e+00 2.48 -5.465534230e+00 2.50 -5.463447425e+00 2.52 -5.461952298e+00 2.54 -5.460386152e+00 2.56 -5.458143861e+00 2.58 -5.455006343e+00 2.60 -5.450784580e+00 2.62 -5.445665795e+00 2.64 -5.439890815e+00 2.66 -5.433587046e+00 2.68 -5.426688848e+00 2.70 -5.418871479e+00 2.72 -5.409594827e+00 2.74 -5.398284822e+00 2.76 -5.384569183e+00 2.78 -5.368438796e+00 2.80 -5.350267059e+00 2.82 -5.330716266e+00 2.84 -5.310605596e+00 2.86 -5.290794202e+00 2.88 -5.272086964e+00 2.90 -5.255141557e+00 2.92 -5.240360181e+00 2.94 -5.227782244e+00 2.96 -5.217030449e+00 2.98 -5.206826198e+00 3.00 -5.195935742e+00 3.02 -5.183875692e+00 3.04 -5.170476227e+00 3.06 -5.155390551e+00 3.08 -5.138651704e+00 3.10 -5.120758233e+00 3.12 -5.099461917e+00 3.14 -5.074019795e+00 3.16 -5.044669708e+00 3.18 -5.012003576e+00 3.20 -4.976890086e+00 3.22 -4.940365032e+00 3.24 -4.903512302e+00 3.26 -4.867352669e+00 3.28 -4.832749977e+00 3.30 -4.800338600e+00 3.32 -4.770473496e+00 3.34 -4.743204217e+00 3.36 -4.718275848e+00 3.38 -4.695161372e+00 3.40 -4.673129222e+00 3.42 -4.651344813e+00 3.44 -4.628995568e+00 3.46 -4.605418189e+00 3.48 -4.580200136e+00 3.50 -4.553229458e+00 3.52 -4.524679757e+00 3.54 -4.494935627e+00 3.56 -4.464480658e+00 3.58 -4.433778331e+00 3.60 -4.403173977e+00 3.62 -4.372836560e+00 3.64 -4.342247618e+00 3.66 -4.310163660e+00 3.68 -4.276710836e+00 3.70 -4.242097424e+00 3.72 -4.206542995e+00 3.74 -4.170274340e+00 3.76 -4.133521339e+00 3.78 -4.096512994e+00 3.80 -4.059473860e+00 3.82 -4.022620978e+00 3.84 -3.986161393e+00 3.86 -3.950290129e+00 3.88 -3.915188468e+00 3.90 -3.881022234e+00 3.92 -3.847939823e+00 3.94 -3.816069719e+00 3.96 -3.785517388e+00 3.98 -3.756361595e+00 4.00 -3.728650385e+00 4.02 -3.702397154e+00 4.04 -3.677577361e+00 4.06 -3.654126488e+00 4.08 -3.631939800e+00 4.10 -3.610874276e+00 4.12 -3.590752905e+00 4.14 -3.571371222e+00 4.16 -3.552505756e+00 4.18 -3.533923855e+00 4.20 -3.515394200e+00 4.22 -3.496697332e+00 4.24 -3.477635485e+00 4.26 -3.458041146e+00 4.28 -3.437653273e+00 4.30 -3.416048843e+00 4.32 -3.392916453e+00 4.34 -3.368027375e+00 4.36 -3.341252667e+00 4.38 -3.312573692e+00 4.40 -3.282083592e+00 4.42 -3.249978640e+00 4.44 -3.216540098e+00 4.46 -3.182108851e+00 4.48 -3.147056291e+00 4.50 -3.111755368e+00 4.52 -3.076555306e+00 4.54 -3.041762463e+00 4.56 -3.007628515e+00 4.58 -2.974345859e+00 4.60 -2.942049212e+00 4.62 -2.910821846e+00 4.64 -2.880704736e+00 4.66 -2.851707049e+00 4.68 -2.823816696e+00 4.70 -2.797010008e+00 4.72 -2.771259904e+00 4.74 -2.746542228e+00 4.76 -2.722840065e+00 4.78 -2.700146067e+00 4.80 -2.678462904e+00 4.82 -2.657802080e+00 4.84 -2.638181476e+00 4.86 -2.619622024e+00 4.88 -2.602144051e+00 4.90 -2.585763741e+00 4.92 -2.570490198e+00 4.94 -2.556142301e+00 4.96 -2.542538504e+00 4.98 -2.529670135e+00 5.00 -2.517516429e+00 5.02 -2.506047973e+00 5.04 -2.495230823e+00 5.06 -2.485030525e+00 5.08 -2.475415313e+00 5.10 -2.466358008e+00 5.12 -2.457836448e+00 5.14 -2.449723823e+00 5.16 -2.441663901e+00 5.18 -2.433665186e+00 5.20 -2.425761624e+00 5.22 -2.417979303e+00 5.24 -2.410335253e+00 5.26 -2.402837462e+00 5.28 -2.395485929e+00 5.30 -2.388274502e+00 5.32 -2.381193149e+00 5.34 -2.374230347e+00 5.36 -2.367375341e+00 5.38 -2.360620074e+00 5.40 -2.353960691e+00 5.42 -2.347398557e+00 5.44 -2.340940778e+00 5.46 -2.334600249e+00 5.48 -2.328395247e+00 5.50 -2.322348645e+00 5.52 -2.316486787e+00 5.54 -2.310838116e+00 5.56 -2.305431636e+00 5.58 -2.300295321e+00 5.60 -2.295454565e+00 5.62 -2.290930773e+00 5.64 -2.286740192e+00 5.66 -2.282893031e+00 5.68 -2.279392952e+00 5.70 -2.276236948e+00 5.72 -2.273415641e+00 5.74 -2.270914029e+00 5.76 -2.268712702e+00 5.78 -2.266789563e+00 5.80 -2.265122094e+00 5.82 -2.263690212e+00 5.84 -2.262479770e+00 5.86 -2.261486726e+00 5.88 -2.260722019e+00 5.90 -2.260217163e+00 5.92 -2.260030521e+00 5.94 -2.260030521e+00 5.96 -2.260030521e+00 5.98 -2.260030521e+00 6.00 -2.260030521e+00