# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pt-C # implementation = 2020--Jeong-G-U--Pt-C--LAMMPS--ipr1 # composition = CPt3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 2.493928308e+03 nan nan 0.86 2.282362923e+03 nan nan 0.88 2.088269324e+03 nan nan 0.90 1.910237625e+03 nan nan 0.92 1.746968792e+03 2.200548959e+03 nan 0.94 1.597266213e+03 2.028204004e+03 2.348435470e+03 0.96 1.460027874e+03 1.869054005e+03 2.172941773e+03 0.98 1.334239121e+03 1.722106245e+03 2.010166380e+03 1.00 1.218965938e+03 1.586441196e+03 1.859212136e+03 1.02 1.113348735e+03 1.461207278e+03 1.719243179e+03 1.04 1.016596589e+03 1.345615978e+03 1.589480930e+03 1.06 9.279819126e+02 1.238937307e+03 1.469200338e+03 1.08 8.468355238e+02 1.140495565e+03 1.357726343e+03 1.10 7.725420827e+02 1.049665408e+03 1.254430574e+03 1.12 7.045358738e+02 9.658681809e+02 1.158728240e+03 1.14 6.422969040e+02 8.885685128e+02 1.070075223e+03 1.16 5.853473002e+02 8.172711499e+02 9.879653549e+02 1.18 5.332479782e+02 7.515180122e+02 9.119278616e+02 1.20 4.855955684e+02 6.908854586e+02 8.415249763e+02 1.22 4.420195763e+02 6.349817473e+02 7.763497009e+02 1.24 4.021797633e+02 5.834446781e+02 7.160237139e+02 1.26 3.657637275e+02 5.359394027e+02 6.601954130e+02 1.28 3.324846757e+02 4.921563941e+02 6.085380853e+02 1.30 3.020793660e+02 4.518095626e+02 5.607481969e+02 1.32 2.743062130e+02 4.146345075e+02 5.165437953e+02 1.34 2.489435406e+02 3.803868973e+02 4.756630169e+02 1.36 2.257879732e+02 3.488409677e+02 4.378626939e+02 1.38 2.046529529e+02 3.197881296e+02 4.029170538e+02 1.40 1.853673748e+02 2.930356794e+02 3.706165061e+02 1.42 1.677743296e+02 2.684056043e+02 3.407665107e+02 1.44 1.517299480e+02 2.457334760e+02 3.131865226e+02 1.46 1.371023352e+02 2.248674261e+02 2.877090080e+02 1.48 1.237705921e+02 2.056671975e+02 2.641785280e+02 1.50 1.116239147e+02 1.880032667e+02 2.424508838e+02 1.52 1.005607653e+02 1.717560310e+02 2.223923220e+02 1.54 9.048811101e+01 1.568150570e+02 2.038787929e+02 1.56 8.132072361e+01 1.430783847e+02 1.867952614e+02 1.58 7.298053587e+01 1.304518842e+02 1.710350648e+02 1.60 6.539605015e+01 1.188486604e+02 1.564993157e+02 1.62 5.850179503e+01 1.081885027e+02 1.430963458e+02 1.64 5.223782603e+01 9.839737604e+01 1.307411892e+02 1.66 4.654926719e+01 8.940695000e+01 1.193551020e+02 1.68 4.138588983e+01 8.115416399e+01 1.088651146e+02 1.70 3.670172602e+01 7.358082489e+01 9.920361663e+01 1.72 3.245471342e+01 6.663323531e+01 9.030797037e+01 1.74 2.860636956e+01 6.026184988e+01 8.212015206e+01 1.76 2.512149254e+01 5.442095773e+01 7.458641819e+01 1.78 2.196788669e+01 4.906841148e+01 6.765699563e+01 1.80 1.911611057e+01 4.416543536e+01 6.128579379e+01 1.82 1.653924591e+01 3.967627094e+01 5.543013724e+01 1.84 1.421274289e+01 3.556791034e+01 5.005051744e+01 1.86 1.211435053e+01 3.180988885e+01 4.511036218e+01 1.88 1.022373449e+01 2.837409283e+01 4.057582153e+01 1.90 8.522270661e+00 2.523458206e+01 3.641556915e+01 1.92 6.992906171e+00 2.236742514e+01 3.260061784e+01 1.94 5.620031439e+00 1.975054734e+01 2.910414836e+01 1.96 4.389362369e+00 1.736358967e+01 2.590135058e+01 1.98 3.287831944e+00 1.518777859e+01 2.296927606e+01 2.00 2.303490455e+00 1.320580539e+01 2.028670131e+01 2.02 1.425413724e+00 1.140171473e+01 1.783400090e+01 2.04 6.436186653e-01 9.760802077e+00 1.559303073e+01 2.06 -5.101435043e-02 8.269568665e+00 1.354709441e+01 2.08 -6.668128889e-01 6.915654060e+00 1.168087310e+01 2.10 -1.211378073e+00 5.687660727e+00 9.980190871e+00 2.12 -1.691644888e+00 4.575073344e+00 8.431919642e+00 2.14 -2.113937583e+00 3.568193332e+00 7.023904791e+00 2.16 -2.484020560e+00 2.658078162e+00 5.744895867e+00 2.18 -2.807145091e+00 1.836485122e+00 4.584482091e+00 2.20 -3.088092199e+00 1.095819207e+00 3.533032329e+00 2.22 -3.331213579e+00 4.290848500e-01 2.581639233e+00 2.24 -3.540478142e+00 -1.701587758e-01 1.722067257e+00 2.26 -3.719454532e+00 -7.078391461e-01 9.467043072e-01 2.28 -3.871404973e+00 -1.189408694e+00 2.485167679e-01 2.30 -3.999297639e+00 -1.619880258e+00 -3.789923233e-01 2.32 -4.105812577e+00 -2.003859880e+00 -9.418221604e-01 2.34 -4.193374752e+00 -2.345577139e+00 -1.445510315e+00 2.36 -4.264175281e+00 -2.648913201e+00 -1.895166329e+00 2.38 -4.320190827e+00 -2.917426757e+00 -2.295502928e+00 2.40 -4.363201303e+00 -3.154378008e+00 -2.650865012e+00 2.42 -4.394806041e+00 -3.362750831e+00 -2.965256580e+00 2.44 -4.416438523e+00 -3.545273297e+00 -3.242365731e+00 2.46 -4.429379833e+00 -3.704436643e+00 -3.485587856e+00 2.48 -4.434770924e+00 -3.842512850e+00 -3.698047164e+00 2.50 -4.433623813e+00 -3.961570936e+00 -3.882616647e+00 2.52 -4.426831825e+00 -4.063492087e+00 -4.041936583e+00 2.54 -4.415178968e+00 -4.149983732e+00 -4.178431687e+00 2.56 -4.399676681e+00 -4.222592671e+00 -4.294326999e+00 2.58 -4.384381021e+00 -4.282717361e+00 -4.391662591e+00 2.60 -4.367722906e+00 -4.331619436e+00 -4.472307178e+00 2.62 -4.341696293e+00 -4.370434576e+00 -4.537970713e+00 2.64 -4.313443610e+00 -4.400182766e+00 -4.590216018e+00 2.66 -4.283247967e+00 -4.421778051e+00 -4.630469547e+00 2.68 -4.251333402e+00 -4.436037805e+00 -4.660031315e+00 2.70 -4.217870708e+00 -4.443693757e+00 -4.680084071e+00 2.72 -4.182983190e+00 -4.446266349e+00 -4.691701760e+00 2.74 -4.146752396e+00 -4.448709024e+00 -4.695857339e+00 2.76 -4.109223848e+00 -4.445572678e+00 -4.693429981e+00 2.78 -4.070412817e+00 -4.431634169e+00 -4.685211737e+00 2.80 -4.030310114e+00 -4.413782170e+00 -4.671913682e+00 2.82 -3.988887906e+00 -4.392376605e+00 -4.654171614e+00 2.84 -3.946105485e+00 -4.367740617e+00 -4.632551325e+00 2.86 -3.901914955e+00 -4.340165797e+00 -4.607553511e+00 2.88 -3.856266734e+00 -4.309916826e+00 -4.579618355e+00 2.90 -3.809114780e+00 -4.277235454e+00 -4.549129818e+00 2.92 -3.760421423e+00 -4.242343844e+00 -4.516419693e+00 2.94 -3.710161697e+00 -4.205447237e+00 -4.481771454e+00 2.96 -3.658327047e+00 -4.166735991e+00 -4.445423938e+00 2.98 -3.604928306e+00 -4.126387026e+00 -4.407574906e+00 3.00 -3.549997865e+00 -4.084564738e+00 -4.368384502e+00 3.02 -3.493590965e+00 -4.041421473e+00 -4.327978661e+00 3.04 -3.435786084e+00 -3.997097664e+00 -4.286452469e+00 3.06 -3.376684425e+00 -3.951721732e+00 -4.243873526e+00 3.08 -3.316408555e+00 -3.905409876e+00 -4.200285297e+00 3.10 -3.255100252e+00 -3.858265854e+00 -4.155710489e+00 3.12 -3.192917701e+00 -3.810380857e+00 -4.110158535e+00 3.14 -3.130032150e+00 -3.761833558e+00 -4.064050189e+00 3.16 -3.066624194e+00 -3.712690409e+00 -4.019111767e+00 3.18 -3.002879859e+00 -3.663006211e+00 -3.974487454e+00 3.20 -2.938986632e+00 -3.612824987e+00 -3.924416028e+00 3.22 -2.875129620e+00 -3.562181142e+00 -3.873199783e+00 3.24 -2.811487966e+00 -3.511100884e+00 -3.820889203e+00 3.26 -2.748231642e+00 -3.459603854e+00 -3.767457973e+00 3.28 -2.685518722e+00 -3.407704894e+00 -3.712887488e+00 3.30 -2.623493195e+00 -3.355415895e+00 -3.657169074e+00 3.32 -2.562283346e+00 -3.302747625e+00 -3.600305836e+00 3.34 -2.502000726e+00 -3.249711471e+00 -3.542314111e+00 3.36 -2.442739673e+00 -3.196321022e+00 -3.483224472e+00 3.38 -2.384577354e+00 -3.142593417e+00 -3.423082280e+00 3.40 -2.327574257e+00 -3.088550431e+00 -3.361947769e+00 3.42 -2.271775070e+00 -3.034219250e+00 -3.299895665e+00 3.44 -2.217209847e+00 -2.979632924e+00 -3.237014381e+00 3.46 -2.163895399e+00 -2.924830508e+00 -3.173404807e+00 3.48 -2.111836807e+00 -2.869856905e+00 -3.109178753e+00 3.50 -2.061029001e+00 -2.814762440e+00 -3.044457114e+00 3.52 -2.011458321e+00 -2.759602217e+00 -2.979367814e+00 3.54 -1.963104016e+00 -2.704435309e+00 -2.914043613e+00 3.56 -1.915939649e+00 -2.649323820e+00 -2.848619856e+00 3.58 -1.869934354e+00 -2.594331895e+00 -2.783232228e+00 3.60 -1.824990599e+00 -2.539524705e+00 -2.718014597e+00 3.62 -1.769556484e+00 -2.484967467e+00 -2.653097005e+00 3.64 -1.633817040e+00 -2.430724525e+00 -2.588603858e+00 3.66 -1.304960043e+00 -2.376858521e+00 -2.524652355e+00 3.68 -1.128206045e+00 -2.323429677e+00 -2.461351198e+00 3.70 -1.095526614e+00 -2.270495197e+00 -2.398799583e+00 3.72 -1.063737496e+00 -2.218108786e+00 -2.337086501e+00 3.74 -1.032816988e+00 -2.166320295e+00 -2.276290316e+00 3.76 -1.002743598e+00 -2.115175474e+00 -2.216478628e+00 3.78 -9.734961281e-01 -2.064715825e+00 -2.157708386e+00 3.80 -9.450537279e-01 -2.014978546e+00 -2.100026223e+00 3.82 -9.173959286e-01 -1.965949954e+00 -2.043468974e+00 3.84 -8.905026632e-01 -1.913531357e+00 -1.988064342e+00 3.86 -8.643542771e-01 -1.838139215e+00 -1.933831679e+00 3.88 -8.389315337e-01 -1.716564014e+00 -1.880782829e+00 3.90 -8.142156159e-01 -1.613603368e+00 -1.828923013e+00 3.92 -7.901881248e-01 -1.572047727e+00 -1.778251707e+00 3.94 -7.668269026e-01 -1.531399059e+00 -1.728763510e+00 3.96 -7.406215156e-01 -1.491655375e+00 -1.680448950e+00 3.98 -6.850160131e-01 -1.452811545e+00 -1.633295235e+00 4.00 -5.431395264e-01 -1.414859823e+00 -1.587286927e+00 4.02 -2.966875347e-01 -1.377790329e+00 -1.542406534e+00 4.04 -2.586023598e-01 -1.341591481e+00 -1.498635021e+00 4.06 -2.515688737e-01 -1.306250366e+00 -1.455952238e+00 4.08 -2.447219286e-01 -1.271753069e+00 -1.414337277e+00 4.10 -2.380564413e-01 -1.238084936e+00 -1.373768753e+00 4.12 -2.315674784e-01 -1.205230800e+00 -1.334225032e+00 4.14 -2.252502515e-01 -1.173175161e+00 -1.295684407e+00 4.16 -2.191001136e-01 -1.141902325e+00 -1.258125227e+00 4.18 -2.131125551e-01 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