# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = Fe2Mn # 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 nan 0.98 nan 1.00 7.370223353e+04 1.02 5.805881943e+04 1.04 4.594277060e+04 1.06 3.651301582e+04 1.08 2.913962352e+04 1.10 2.334821885e+04 1.12 1.877969324e+04 1.14 1.516081877e+04 1.16 1.228269385e+04 1.18 9.984847097e+03 1.20 8.143450332e+03 1.22 6.662533331e+03 1.24 5.467401621e+03 1.26 4.499682148e+03 1.28 3.713576417e+03 1.30 3.073013372e+03 1.32 2.549478665e+03 1.34 2.120351002e+03 1.36 1.767621340e+03 1.38 1.476904393e+03 1.40 1.236672214e+03 1.42 1.037657127e+03 1.44 8.723856193e+02 1.46 7.348134755e+02 1.48 6.200384286e+02 1.50 5.240735265e+02 1.52 4.436671570e+02 1.54 3.761604629e+02 1.56 3.193734716e+02 1.58 2.715142703e+02 1.60 2.311066997e+02 1.62 1.969317011e+02 1.64 1.679798749e+02 1.66 1.434137617e+02 1.68 1.225370939e+02 1.70 1.047697819e+02 1.72 8.962763225e+01 1.74 7.670576150e+01 1.76 6.566487128e+01 1.78 5.621996750e+01 1.80 4.813133105e+01 1.82 4.119704185e+01 1.84 3.524660969e+01 1.86 3.013589227e+01 1.88 2.574289587e+01 1.90 2.196423505e+01 1.92 1.871219053e+01 1.94 1.591212383e+01 1.96 1.350032991e+01 1.98 1.142230553e+01 2.00 9.631472155e+00 2.02 8.088007158e+00 2.04 6.757828196e+00 2.06 5.611643407e+00 2.08 4.624298224e+00 2.10 3.774175835e+00 2.12 3.042669655e+00 2.14 2.413753437e+00 2.16 1.873617740e+00 2.18 1.410362055e+00 2.20 1.013733832e+00 2.22 6.748801286e-01 2.24 3.860672836e-01 2.26 1.405868104e-01 2.28 -6.736027878e-02 2.30 -2.427884505e-01 2.32 -3.900281530e-01 2.34 -5.128120768e-01 2.36 -6.144050974e-01 2.38 -6.977160195e-01 2.40 -7.652834452e-01 2.42 -8.193158157e-01 2.44 -8.617319288e-01 2.46 -8.941956627e-01 2.48 -9.181457250e-01 2.50 -9.348211241e-01 2.52 -9.452829589e-01 2.54 -9.504330371e-01 2.56 -9.510298486e-01 2.58 -9.477249358e-01 2.60 -9.411079587e-01 2.62 -9.316780630e-01 2.64 -9.198595561e-01 2.66 -9.060521633e-01 2.68 -8.906167296e-01 2.70 -8.738659046e-01 2.72 -8.560601422e-01 2.74 -8.374154239e-01 2.76 -8.181178808e-01 2.78 -7.983276897e-01 2.80 -7.781820647e-01 2.82 -7.577978121e-01 2.84 -7.372735040e-01 2.86 -7.166913222e-01 2.88 -6.961233284e-01 2.90 -6.756432072e-01 2.92 -6.553180957e-01 2.94 -6.352073688e-01 2.96 -6.153635582e-01 2.98 -5.958331208e-01 3.00 -5.766570748e-01 3.02 -5.578715203e-01 3.04 -5.395080587e-01 3.06 -5.215941216e-01 3.08 -5.041532222e-01 3.10 -4.872051370e-01 3.12 -4.707660268e-01 3.14 -4.548485046e-01 3.16 -4.394616021e-01 3.18 -4.246072317e-01 3.20 -4.102785965e-01 3.22 -3.964660357e-01 3.24 -3.831574188e-01 3.26 -3.703379352e-01 3.28 -3.579898626e-01 3.30 -3.460923145e-01 3.32 -3.346230661e-01 3.34 -3.235651678e-01 3.36 -3.129014708e-01 3.38 -3.026124646e-01 3.40 -2.926760533e-01 3.42 -2.830673217e-01 3.44 -2.737582930e-01 3.46 -2.647191684e-01 3.48 -2.559349335e-01 3.50 -2.474016964e-01 3.52 -2.391162152e-01 3.54 -2.310756592e-01 3.56 -2.232775540e-01 3.58 -2.157197245e-01 3.60 -2.084002333e-01 3.62 -2.013173179e-01 3.64 -1.944693244e-01 3.66 -1.878546405e-01 3.68 -1.814716252e-01 3.70 -1.753185382e-01 3.72 -1.693934677e-01 3.74 -1.636942563e-01 3.76 -1.582184271e-01 3.78 -1.529631079e-01 3.80 -1.479249553e-01 3.82 -1.431000775e-01 3.84 -1.384839577e-01 3.86 -1.340713756e-01 3.88 -1.298563297e-01 3.90 -1.258319586e-01 3.92 -1.219904623e-01 3.94 -1.183230234e-01 3.96 -1.148197275e-01 3.98 -1.114694845e-01 4.00 -1.082599486e-01 4.02 -1.051774395e-01 4.04 -1.022068624e-01 4.06 -9.933350495e-02 4.08 -9.655122661e-02 4.10 -9.385690390e-02 4.12 -9.124752380e-02 4.14 -8.872017895e-02 4.16 -8.627206433e-02 4.18 -8.390047391e-02 4.20 -8.160279746e-02 4.22 -7.937651730e-02 4.24 -7.721920524e-02 4.26 -7.512851951e-02 4.28 -7.310220178e-02 4.30 -7.113807429e-02 4.32 -6.923403702e-02 4.34 -6.738806494e-02 4.36 -6.559820538e-02 4.38 -6.386257543e-02 4.40 -6.217935946e-02 4.42 -6.054680664e-02 4.44 -5.896322870e-02 4.46 -5.742699754e-02 4.48 -5.593633412e-02 4.50 -5.448871781e-02 4.52 -5.308158616e-02 4.54 -5.171255077e-02 4.56 -5.037939131e-02 4.58 -4.908004960e-02 4.60 -4.781262368e-02 4.62 -4.657536199e-02 4.64 -4.536665754e-02 4.66 -4.418504213e-02 4.68 -4.302918061e-02 4.70 -4.189786517e-02 4.72 -4.079000967e-02 4.74 -3.970464399e-02 4.76 -3.864090844e-02 4.78 -3.759804817e-02 4.80 -3.657540765e-02 4.82 -3.557242511e-02 4.84 -3.458862714e-02 4.86 -3.362362313e-02 4.88 -3.267709993e-02 4.90 -3.174881640e-02 4.92 -3.083859806e-02 4.94 -2.994633172e-02 4.96 -2.907196016e-02 4.98 -2.821547685e-02 5.00 -2.737692063e-02 5.02 -2.655637046e-02 5.04 -2.575394024e-02 5.06 -2.496977348e-02 5.08 -2.420403822e-02 5.10 -2.345692175e-02 5.12 -2.272862555e-02 5.14 -2.201936003e-02 5.16 -2.132931785e-02 5.18 -2.065820546e-02 5.20 -2.000529165e-02 5.22 -1.936989972e-02 5.24 -1.875142201e-02 5.26 -1.814931237e-02 5.28 -1.756307862e-02 5.30 -1.699227500e-02 5.32 -1.643649463e-02 5.34 -1.589536196e-02 5.36 -1.536852526e-02 5.38 -1.485564899e-02 5.40 -1.435640638e-02 5.42 -1.387047178e-02 5.44 -1.339751316e-02 5.46 -1.293718457e-02 5.48 -1.248911860e-02 5.50 -1.205291881e-02 5.52 -1.162815221e-02 5.54 -1.121434169e-02 5.56 -1.081095854e-02 5.58 -1.041741480e-02 5.60 -1.003305584e-02 5.62 -9.657152698e-03 5.64 -9.288894630e-03 5.66 -8.927381512e-03 5.68 -8.571616317e-03 5.70 -8.220497565e-03 5.72 -7.872814560e-03 5.74 -7.527758262e-03 5.76 -7.185585423e-03 5.78 -6.846712224e-03 5.80 -6.511570824e-03 5.82 -6.180606506e-03 5.84 -5.854274825e-03 5.86 -5.533038751e-03 5.88 -5.217365818e-03 5.90 -4.907725272e-03 5.92 -4.604585213e-03 5.94 -4.308409745e-03 5.96 -4.019656120e-03 5.98 -3.738771888e-03 6.00 -3.466192040e-03