# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = Fe2H # 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 3.200243021e+02 0.98 3.186185700e+02 1.00 3.172781601e+02 1.02 3.159577070e+02 1.04 3.146597466e+02 1.06 3.134474279e+02 1.08 3.123488024e+02 1.10 3.113632785e+02 1.12 3.104183991e+02 1.14 3.094981946e+02 1.16 3.086200974e+02 1.18 3.077910739e+02 1.20 3.070208214e+02 1.22 3.062878174e+02 1.24 3.055684955e+02 1.26 3.048672184e+02 1.28 3.042037177e+02 1.30 3.035828733e+02 1.32 2.907199245e+02 1.34 2.303458423e+02 1.36 1.795734131e+02 1.38 1.359459764e+02 1.40 1.006980526e+02 1.42 7.361898738e+01 1.44 5.386066642e+01 1.46 3.904918290e+01 1.48 2.817854043e+01 1.50 2.050982343e+01 1.52 1.462289381e+01 1.54 9.898384742e+00 1.56 6.128413827e+00 1.58 3.231033661e+00 1.60 1.192713071e+00 1.62 -1.300321625e-01 1.64 -9.883755181e-01 1.66 -1.566897900e+00 1.68 -1.966971105e+00 1.70 -2.244780470e+00 1.72 -2.442036983e+00 1.74 -2.570245868e+00 1.76 -2.667384465e+00 1.78 -2.814069025e+00 1.80 -2.984100313e+00 1.82 -3.147181698e+00 1.84 -3.272308468e+00 1.86 -3.373858205e+00 1.88 -3.462009473e+00 1.90 -3.529978145e+00 1.92 -3.575342346e+00 1.94 -3.601905224e+00 1.96 -3.617009307e+00 1.98 -3.625479478e+00 2.00 -3.622337993e+00 2.02 -3.600804108e+00 2.04 -3.566591426e+00 2.06 -3.531885814e+00 2.08 -3.504042970e+00 2.10 -3.479630408e+00 2.12 -3.454855831e+00 2.14 -3.426061808e+00 2.16 -3.390827068e+00 2.18 -3.350628759e+00 2.20 -3.309762125e+00 2.22 -3.267509078e+00 2.24 -3.223750634e+00 2.26 -3.177274400e+00 2.28 -3.125216070e+00 2.30 -3.064009859e+00 2.32 -2.992204901e+00 2.34 -2.910541677e+00 2.36 -2.823904725e+00 2.38 -2.745259194e+00 2.40 -2.692766711e+00 2.42 -2.663582273e+00 2.44 -2.644576127e+00 2.46 -2.636198490e+00 2.48 -2.633440028e+00 2.50 -2.626008362e+00 2.52 -2.612154715e+00 2.54 -2.590621022e+00 2.56 -2.560259856e+00 2.58 -2.521055200e+00 2.60 -2.474500146e+00 2.62 -2.422276087e+00 2.64 -2.366279541e+00 2.66 -2.308360269e+00 2.68 -2.251296353e+00 2.70 -2.197979642e+00 2.72 -2.135510255e+00 2.74 -2.065227950e+00 2.76 -1.996970244e+00 2.78 -1.933503988e+00 2.80 -1.878041089e+00 2.82 -1.832324923e+00 2.84 -1.797168345e+00 2.86 -1.773019502e+00 2.88 -1.758223995e+00 2.90 -1.750565353e+00 2.92 -1.747733877e+00 2.94 -1.745863231e+00 2.96 -1.739628189e+00 2.98 -1.726700364e+00 3.00 -1.705660105e+00 3.02 -1.675068973e+00 3.04 -1.633545685e+00 3.06 -1.581090794e+00 3.08 -1.519220551e+00 3.10 -1.451145684e+00 3.12 -1.375088227e+00 3.14 -1.290226115e+00 3.16 -1.201308501e+00 3.18 -1.111841961e+00 3.20 -1.028089514e+00 3.22 -9.560783440e-01 3.24 -9.004372317e-01 3.26 -8.543933983e-01 3.28 -8.128769207e-01 3.30 -7.763660899e-01 3.32 -7.451827823e-01 3.34 -7.195950217e-01 3.36 -6.998706584e-01 3.38 -6.862776257e-01 3.40 -6.790838719e-01 3.42 -6.785726579e-01 3.44 -6.841676248e-01 3.46 -6.939002976e-01 3.48 -7.058430242e-01 3.50 -7.182521962e-01 3.52 -7.294186462e-01 3.54 -7.376358005e-01 3.56 -7.411973165e-01 3.58 -7.383969179e-01 3.60 -7.275277334e-01 3.62 -7.072878909e-01 3.64 -6.792948794e-01 3.66 -6.462844797e-01 3.68 -6.109102791e-01 3.70 -5.757959281e-01 3.72 -5.434839992e-01 3.74 -5.163778241e-01 3.76 -4.968236331e-01 3.78 -4.873741518e-01 3.80 -4.902143697e-01 3.82 -4.972408207e-01 3.84 -5.047229523e-01 3.86 -5.127449094e-01 3.88 -5.213908252e-01 3.90 -5.307449377e-01 3.92 -5.408913891e-01 3.94 -5.519206772e-01 3.96 -5.639396620e-01 3.98 -5.770576306e-01 4.00 -5.913845358e-01 4.02 -6.070300847e-01 4.04 -6.239701245e-01 4.06 -6.418809450e-01 4.08 -6.603995003e-01 4.10 -6.791631672e-01 4.12 -6.978089237e-01 4.14 -7.159738373e-01 4.16 -7.332949328e-01 4.18 -7.494102569e-01 4.20 -7.639602865e-01 4.22 -7.765858402e-01 4.24 -7.869275919e-01 4.26 -7.946291864e-01 4.28 -7.993516205e-01 4.30 -8.007937767e-01 4.32 -7.989823773e-01 4.34 -7.941542158e-01 4.36 -7.866051631e-01 4.38 -7.766709673e-01 4.40 -7.646886113e-01 4.42 -7.509975868e-01 4.44 -7.359467662e-01 4.46 -7.198872973e-01 4.48 -7.031706383e-01 4.50 -6.861481564e-01 4.52 -6.691711350e-01 4.54 -6.525859665e-01 4.56 -6.367072880e-01 4.58 -6.217965497e-01 4.60 -6.080160913e-01 4.62 -5.955139826e-01 4.64 -5.844383320e-01 4.66 -5.749032542e-01 4.68 -5.669043014e-01 4.70 -5.604086915e-01 4.72 -5.553834413e-01 4.74 -5.517957108e-01 4.76 -5.496125942e-01 4.78 -5.488011989e-01 4.80 -5.493286119e-01 4.82 -5.511653811e-01 4.84 -5.542797646e-01 4.86 -5.584211419e-01 4.88 -5.631986763e-01 4.90 -5.682238792e-01 4.92 -5.731370287e-01 4.94 -5.775900317e-01 4.96 -5.812377394e-01 4.98 -5.837867457e-01 5.00 -5.849853086e-01 5.02 -5.845823166e-01 5.04 -5.823266666e-01 5.06 -5.779671569e-01 5.08 -5.712526962e-01 5.10 -5.619325861e-01 5.12 -5.499583311e-01 5.14 -5.357603280e-01 5.16 -5.198114294e-01 5.18 -5.025704948e-01 5.20 -4.844964208e-01 5.22 -4.660480816e-01 5.24 -4.476843625e-01 5.26 -4.298640548e-01 5.28 -4.130450343e-01 5.30 -3.977030594e-01 5.32 -3.843328167e-01 5.34 -3.734292661e-01 5.36 -3.654873282e-01 5.38 -3.601926239e-01 5.40 -3.553187243e-01 5.42 -3.507546989e-01 5.44 -3.465622088e-01 5.46 -3.428028838e-01 5.48 -3.395383814e-01 5.50 -3.368303412e-01 5.52 -3.347404104e-01 5.54 -3.333302409e-01 5.56 -3.326614602e-01 5.58 -3.327951640e-01 5.60 -3.337388782e-01 5.62 -3.353835024e-01 5.64 -3.376023513e-01 5.66 -3.402676611e-01 5.68 -3.432480317e-01 5.70 -3.464113273e-01 5.72 -3.496254147e-01 5.74 -3.527581415e-01 5.76 -3.556773739e-01 5.78 -3.582509720e-01 5.80 -3.603468326e-01 5.82 -3.618327485e-01 5.84 -3.625766251e-01 5.86 -3.624463406e-01 5.88 -3.613097132e-01 5.90 -3.590488064e-01 5.92 -3.557039821e-01 5.94 -3.514304101e-01 5.96 -3.463991766e-01 5.98 -3.407835969e-01 6.00 -3.347569992e-01