# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1994--Nakano-A-Kalia-R-K-Vashishta-P--Si-O # implementation = 1994--Nakano-A--Si-O--LAMMPS--ipr1 # composition = OSi2 # 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 1.043999907e+03 0.98 8.956477132e+02 1.00 7.737168465e+02 1.02 6.695965001e+02 1.04 5.793948534e+02 1.06 5.007679111e+02 1.08 4.319561364e+02 1.10 3.715990291e+02 1.12 3.186926187e+02 1.14 2.724875891e+02 1.16 2.323979238e+02 1.18 1.979744264e+02 1.20 1.688857750e+02 1.22 1.448368287e+02 1.24 1.255133189e+02 1.26 1.105185391e+02 1.28 9.922075496e+01 1.30 9.058454876e+01 1.32 8.347569344e+01 1.34 7.723004891e+01 1.36 7.167035208e+01 1.38 6.670685469e+01 1.40 6.225356339e+01 1.42 5.824110552e+01 1.44 5.461277052e+01 1.46 5.130762249e+01 1.48 4.828701860e+01 1.50 4.551940686e+01 1.52 4.297074285e+01 1.54 4.060104802e+01 1.56 3.838920591e+01 1.58 3.631816418e+01 1.60 3.436918456e+01 1.62 3.251601192e+01 1.64 3.076042753e+01 1.66 2.909583591e+01 1.68 2.751456748e+01 1.70 2.600723844e+01 1.72 2.456257926e+01 1.74 2.317600678e+01 1.76 2.184383151e+01 1.78 2.056298239e+01 1.80 1.933092844e+01 1.82 1.814561230e+01 1.84 1.700590825e+01 1.86 1.591713382e+01 1.88 1.488008923e+01 1.90 1.389379399e+01 1.92 1.295753816e+01 1.94 1.207085115e+01 1.96 1.122947766e+01 1.98 1.042453835e+01 2.00 9.656198205e+00 2.02 8.925076843e+00 2.04 8.231869062e+00 2.06 7.577311792e+00 2.08 6.962147462e+00 2.10 6.387083046e+00 2.12 5.852744186e+00 2.14 5.358420560e+00 2.16 4.897101270e+00 2.18 4.467853050e+00 2.20 4.071989107e+00 2.22 3.712480088e+00 2.24 3.388554422e+00 2.26 3.098764364e+00 2.28 2.841140135e+00 2.30 2.613189007e+00 2.32 2.411936407e+00 2.34 2.234021007e+00 2.36 2.075851797e+00 2.38 1.933825399e+00 2.40 1.803637904e+00 2.42 1.681197854e+00 2.44 1.564401374e+00 2.46 1.451903145e+00 2.48 1.343000503e+00 2.50 1.237404505e+00 2.52 1.135009247e+00 2.54 1.035757608e+00 2.56 9.395998301e-01 2.58 8.464878275e-01 2.60 7.563748006e-01 2.62 6.692150960e-01 2.64 5.849640917e-01 2.66 5.035780989e-01 2.68 4.250142786e-01 2.70 3.492305714e-01 2.72 2.761856382e-01 2.74 2.058388102e-01 2.76 1.379021495e-01 2.78 7.086657381e-02 2.80 4.489937038e-03 2.82 -6.122083098e-02 2.84 -1.262595958e-01 2.86 -1.906209888e-01 2.88 -2.540892900e-01 2.90 -3.145933476e-01 2.92 -3.716580960e-01 2.94 -4.253458179e-01 2.96 -4.757174624e-01 2.98 -5.228326872e-01 3.00 -5.667498972e-01 3.02 -6.075262819e-01 3.04 -6.452178499e-01 3.06 -6.798794611e-01 3.08 -7.115648580e-01 3.10 -7.403266943e-01 3.12 -7.662165634e-01 3.14 -7.892850242e-01 3.16 -8.095816266e-01 3.18 -8.271549358e-01 3.20 -8.420525552e-01 3.22 -8.543211492e-01 3.24 -8.640064641e-01 3.26 -8.711533492e-01 3.28 -8.758057767e-01 3.30 -8.780068612e-01 3.32 -8.777988782e-01 3.34 -8.752232826e-01 3.36 -8.703207265e-01 3.38 -8.635311063e-01 3.40 -8.565337471e-01 3.42 -8.495061016e-01 3.44 -8.424433349e-01 3.46 -8.353409221e-01 3.48 -8.281946326e-01 3.50 -8.210005144e-01 3.52 -8.137548800e-01 3.54 -8.064542923e-01 3.56 -7.990955519e-01 3.58 -7.916756842e-01 3.60 -7.841919278e-01 3.62 -7.766417235e-01 3.64 -7.690227031e-01 3.66 -7.613326798e-01 3.68 -7.535696384e-01 3.70 -7.457317257e-01 3.72 -7.378172428e-01 3.74 -7.298246357e-01 3.76 -7.217524884e-01 3.78 -7.135995149e-01 3.80 -7.053645524e-01 3.82 -6.970465546e-01 3.84 -6.886445852e-01 3.86 -6.801578118e-01 3.88 -6.715855003e-01 3.90 -6.629270095e-01 3.92 -6.541817858e-01 3.94 -6.453493584e-01 3.96 -6.364293342e-01 3.98 -6.274213943e-01 4.00 -6.183252887e-01 4.02 -6.091408331e-01 4.04 -5.998679048e-01 4.06 -5.905064391e-01 4.08 -5.810564260e-01 4.10 -5.715179070e-01 4.12 -5.618909716e-01 4.14 -5.521757549e-01 4.16 -5.423724348e-01 4.18 -5.324812289e-01 4.20 -5.225023925e-01 4.22 -5.124362159e-01 4.24 -5.022830226e-01 4.26 -4.920431666e-01 4.28 -4.817170306e-01 4.30 -4.713050244e-01 4.32 -4.608075828e-01 4.34 -4.502251636e-01 4.36 -4.395582465e-01 4.38 -4.288073314e-01 4.40 -4.179729366e-01 4.42 -4.070555978e-01 4.44 -3.960558666e-01 4.46 -3.849743094e-01 4.48 -3.738115058e-01 4.50 -3.625680481e-01 4.52 -3.512445398e-01 4.54 -3.398415946e-01 4.56 -3.283598357e-01 4.58 -3.167998946e-01 4.60 -3.051624105e-01 4.62 -2.934480294e-01 4.64 -2.816574033e-01 4.66 -2.697911895e-01 4.68 -2.578500498e-01 4.70 -2.458346501e-01 4.72 -2.337456596e-01 4.74 -2.215837503e-01 4.76 -2.093495966e-01 4.78 -1.972200669e-01 4.80 -1.855055030e-01 4.82 -1.742059454e-01 4.84 -1.633154117e-01 4.86 -1.528280326e-01 4.88 -1.427380489e-01 4.90 -1.330398091e-01 4.92 -1.237277667e-01 4.94 -1.147964776e-01 4.96 -1.062405980e-01 4.98 -9.805488171e-02 5.00 -9.023417823e-02 5.02 -8.277343022e-02 5.04 -7.566767153e-02 5.06 -6.891202507e-02 5.08 -6.250170076e-02 5.10 -5.643199362e-02 5.12 -5.069828176e-02 5.14 -4.529602460e-02 5.16 -4.022076101e-02 5.18 -3.546810758e-02 5.20 -3.103375684e-02 5.22 -2.691347568e-02 5.24 -2.310310364e-02 5.26 -1.959855138e-02 5.28 -1.639579915e-02 5.30 -1.349089523e-02 5.32 -1.087995453e-02 5.34 -8.559157173e-03 5.36 -6.524747050e-03 5.38 -4.773030535e-03 5.40 -3.300375144e-03 5.42 -2.103208261e-03 5.44 -1.178015892e-03 5.46 -5.213414542e-04 5.48 -1.297845864e-04 5.50 -8.252657816e-17 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