# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = Al3Cr # 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 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 -2.258033149e+02 nan nan 0.92 -2.112197826e+02 nan nan 0.94 -1.977830651e+02 nan nan 0.96 -1.854264602e+02 nan nan 0.98 -1.740341552e+02 nan nan 1.00 -1.635279173e+02 nan nan 1.02 -1.537739237e+02 -2.012419563e+02 -2.191349296e+02 1.04 -1.446579936e+02 -1.901259694e+02 -2.065541715e+02 1.06 -1.360658571e+02 -1.796454644e+02 -1.947923925e+02 1.08 -1.280471554e+02 -1.697341851e+02 -1.835508730e+02 1.10 -1.206740439e+02 -1.603112705e+02 -1.729014680e+02 1.12 -1.140095216e+02 -1.513017000e+02 -1.630226100e+02 1.14 -1.080953763e+02 -1.427239678e+02 -1.540812870e+02 1.16 -1.028461464e+02 -1.346468370e+02 -1.461372319e+02 1.18 -9.814720808e+01 -1.272211070e+02 -1.390727701e+02 1.20 -9.381518867e+01 -1.205947069e+02 -1.327823571e+02 1.22 -8.963794138e+01 -1.147531395e+02 -1.270953637e+02 1.24 -8.547821550e+01 -1.095554603e+02 -1.218249264e+02 1.26 -8.130064900e+01 -1.048970389e+02 -1.167989155e+02 1.28 -7.713844152e+01 -1.006929304e+02 -1.118966023e+02 1.30 -7.302132538e+01 -9.684042021e+01 -1.070921663e+02 1.32 -6.897344161e+01 -9.320009379e+01 -1.023714237e+02 1.34 -6.503871922e+01 -8.963450067e+01 -9.773538622e+01 1.36 -6.122987205e+01 -8.607274326e+01 -9.324603361e+01 1.38 -5.753368666e+01 -8.248804017e+01 -8.892435910e+01 1.40 -5.393128727e+01 -7.885756157e+01 -8.471370012e+01 1.42 -5.042703610e+01 -7.513753614e+01 -8.059815829e+01 1.44 -4.703603119e+01 -7.129238198e+01 -7.661782330e+01 1.46 -4.375455409e+01 -6.728640122e+01 -7.279791086e+01 1.48 -4.054966567e+01 -6.313165231e+01 -6.912469716e+01 1.50 -3.737930877e+01 -5.891827416e+01 -6.554206628e+01 1.52 -3.423607534e+01 -5.475547312e+01 -6.198295961e+01 1.54 -3.115152259e+01 -5.071865745e+01 -5.841484049e+01 1.56 -2.817159868e+01 -4.684341291e+01 -5.484836243e+01 1.58 -2.533790617e+01 -4.314699473e+01 -5.130850639e+01 1.60 -2.267451206e+01 -3.963847974e+01 -4.782851167e+01 1.62 -2.017787651e+01 -3.631910424e+01 -4.443709892e+01 1.64 -1.783926416e+01 -3.321348378e+01 -4.114136507e+01 1.66 -1.566399607e+01 -3.035214880e+01 -3.794867253e+01 1.68 -1.367749478e+01 -2.774412101e+01 -3.487230074e+01 1.70 -1.190400072e+01 -2.538898730e+01 -3.193941566e+01 1.72 -1.034482146e+01 -2.327989469e+01 -2.918278030e+01 1.74 -8.985994672e+00 -2.139755237e+01 -2.663472727e+01 1.76 -7.804159152e+00 -1.971769010e+01 -2.432330179e+01 1.78 -6.773559175e+00 -1.820712155e+01 -2.224052842e+01 1.80 -5.873215676e+00 -1.682931866e+01 -2.036108146e+01 1.82 -5.089435957e+00 -1.555013545e+01 -1.865801377e+01 1.84 -4.413340133e+00 -1.434466878e+01 -1.710911499e+01 1.86 -3.856257997e+00 -1.320798961e+01 -1.570234510e+01 1.88 -3.463907614e+00 -1.214148001e+01 -1.443088713e+01 1.90 -3.194900115e+00 -1.113959305e+01 -1.328580623e+01 1.92 -3.010158054e+00 -1.019042469e+01 -1.226121760e+01 1.94 -2.880376290e+00 -9.281496098e+00 -1.134845792e+01 1.96 -2.798399250e+00 -8.406717258e+00 -1.053444149e+01 1.98 -2.748268046e+00 -7.567529445e+00 -9.804203257e+00 2.00 -2.718330467e+00 -6.766653763e+00 -9.137768760e+00 2.02 -2.702054250e+00 -6.008514611e+00 -8.509837555e+00 2.04 -2.696682886e+00 -5.295248829e+00 -7.892512618e+00 2.06 -2.701715606e+00 -4.623431998e+00 -7.267170187e+00 2.08 -2.717568367e+00 -4.015790288e+00 -6.626006006e+00 2.10 -2.743897889e+00 -3.536973755e+00 -5.972695386e+00 2.12 -2.779024631e+00 -3.163480668e+00 -5.319956414e+00 2.14 -2.821045676e+00 -2.885032853e+00 -4.685096423e+00 2.16 -2.868503254e+00 -2.687205950e+00 -4.096173641e+00 2.18 -2.920512464e+00 -2.556619190e+00 -3.569448571e+00 2.20 -2.976419207e+00 -2.482785213e+00 -3.162923207e+00 2.22 -3.035622273e+00 -2.456558021e+00 -2.863595900e+00 2.24 -3.097471042e+00 -2.469573880e+00 -2.653264850e+00 2.26 -3.160694416e+00 -2.512440604e+00 -2.517811510e+00 2.28 -3.223736970e+00 -2.576272775e+00 -2.445979419e+00 2.30 -3.285072210e+00 -2.653495300e+00 -2.426717475e+00 2.32 -3.342524519e+00 -2.737975163e+00 -2.449145248e+00 2.34 -3.394632880e+00 -2.824996391e+00 -2.502838795e+00 2.36 -3.441076792e+00 -2.911082863e+00 -2.577712721e+00 2.38 -3.481959639e+00 -2.993765542e+00 -2.664745499e+00 2.40 -3.517497541e+00 -3.071217475e+00 -2.756273404e+00 2.42 -3.546478936e+00 -3.142193044e+00 -2.846236248e+00 2.44 -3.567471989e+00 -3.206219839e+00 -2.931070226e+00 2.46 -3.579752380e+00 -3.263124998e+00 -3.008960201e+00 2.48 -3.582675819e+00 -3.313560009e+00 -3.078980098e+00 2.50 -3.576046402e+00 -3.358345531e+00 -3.140808799e+00 2.52 -3.560004046e+00 -3.397841827e+00 -3.194874047e+00 2.54 -3.534892526e+00 -3.432155759e+00 -3.243026385e+00 2.56 -3.501723222e+00 -3.461154450e+00 -3.286800449e+00 2.58 -3.461866094e+00 -3.484767106e+00 -3.327082189e+00 2.60 -3.416673745e+00 -3.502930298e+00 -3.364349699e+00 2.62 -3.367501213e+00 -3.515522240e+00 -3.398462397e+00 2.64 -3.315558372e+00 -3.522596682e+00 -3.428819046e+00 2.66 -3.261824454e+00 -3.524559949e+00 -3.454863704e+00 2.68 -3.207169925e+00 -3.521942350e+00 -3.476293919e+00 2.70 -3.152377156e+00 -3.515482178e+00 -3.493017475e+00 2.72 -3.098133897e+00 -3.506053094e+00 -3.505125993e+00 2.74 -3.045099788e+00 -3.494333879e+00 -3.513066615e+00 2.76 -2.993818601e+00 -3.480584845e+00 -3.517330012e+00 2.78 -2.944682601e+00 -3.465043512e+00 -3.518176019e+00 2.80 -2.897983509e+00 -3.447912383e+00 -3.515797017e+00 2.82 -2.853652442e+00 -3.429145704e+00 -3.510526045e+00 2.84 -2.811398367e+00 -3.408295887e+00 -3.502217465e+00 2.86 -2.770878406e+00 -3.384973644e+00 -3.490757381e+00 2.88 -2.731730385e+00 -3.358782072e+00 -3.476194760e+00 2.90 -2.693514247e+00 -3.329478507e+00 -3.458601356e+00 2.92 -2.655798898e+00 -3.297100747e+00 -3.437996233e+00 2.94 -2.618275566e+00 -3.261776095e+00 -3.414463405e+00 2.96 -2.580777050e+00 -3.223683868e+00 -3.388184115e+00 2.98 -2.543250586e+00 -3.183074173e+00 -3.359428067e+00 3.00 -2.505710287e+00 -3.140255876e+00 -3.328568358e+00 3.02 -2.468180901e+00 -3.095579776e+00 -3.296003748e+00 3.04 -2.430646007e+00 -3.049438174e+00 -3.261950579e+00 3.06 -2.392998523e+00 -3.002301515e+00 -3.226686136e+00 3.08 -2.355080988e+00 -2.954615459e+00 -3.190438671e+00 3.10 -2.316751624e+00 -2.906714565e+00 -3.153313987e+00 3.12 -2.277859946e+00 -2.858911593e+00 -3.115365110e+00 3.14 -2.238341731e+00 -2.811517633e+00 -3.076588907e+00 3.16 -2.198176756e+00 -2.764833847e+00 -3.036943803e+00 3.18 -2.157261046e+00 -2.719145814e+00 -2.996382398e+00 3.20 -2.115153645e+00 -2.674734167e+00 -2.954922614e+00 3.22 -2.071421892e+00 -2.631710956e+00 -2.912715243e+00 3.24 -2.025695761e+00 -2.589994254e+00 -2.869866287e+00 3.26 -1.977646653e+00 -2.549443060e+00 -2.826466998e+00 3.28 -1.927003046e+00 -2.509886813e+00 -2.782614245e+00 3.30 -1.873577736e+00 -2.471132013e+00 -2.738399180e+00 3.32 -1.817263751e+00 -2.432975967e+00 -2.693900177e+00 3.34 -1.758021011e+00 -2.395210651e+00 -2.649214928e+00 3.36 -1.695886038e+00 -2.357593851e+00 -2.604461851e+00 3.38 -1.631083532e+00 -2.319904891e+00 -2.559759800e+00 3.40 -1.563953105e+00 -2.281976822e+00 -2.515220441e+00 3.42 -1.494879099e+00 -2.243709509e+00 -2.470937812e+00 3.44 -1.424283156e+00 -2.205027148e+00 -2.426983578e+00 3.46 -1.352621788e+00 -2.165768298e+00 -2.383387248e+00 3.48 -1.280396240e+00 -2.125637372e+00 -2.340155482e+00 3.50 -1.208095125e+00 -2.084335641e+00 -2.297276746e+00 3.52 -1.136083359e+00 -2.041578191e+00 -2.254726955e+00 3.54 -1.064715538e+00 -1.997132664e+00 -2.212497831e+00 3.56 -9.943309524e-01 -1.950800031e+00 -2.170585893e+00 3.58 -9.252399735e-01 -1.902405406e+00 -2.128991006e+00 3.60 -8.577216664e-01 -1.851877954e+00 -2.087669564e+00 3.62 -7.920221299e-01 -1.799313245e+00 -2.046511784e+00 3.64 -7.283518795e-01 -1.744863766e+00 -2.005398225e+00 3.66 -6.668848880e-01 -1.688723032e+00 -1.964194042e+00 3.68 -6.077578675e-01 -1.631116589e+00 -1.922760046e+00 3.70 -5.510707114e-01 -1.572292310e+00 -1.880936293e+00 3.72 -4.968858846e-01 -1.512464932e+00 -1.838506216e+00 3.74 -4.452258460e-01 -1.451792431e+00 -1.795216364e+00 3.76 -3.960876920e-01 -1.390422378e+00 -1.750852176e+00 3.78 -3.496319789e-01 -1.328496687e+00 -1.705262689e+00 3.80 -3.080701532e-01 -1.266151094e+00 -1.658293328e+00 3.82 -2.703848935e-01 -1.203514851e+00 -1.609786671e+00 3.84 -2.326482513e-01 -1.140710667e+00 -1.559593099e+00 3.86 -1.923832161e-01 -1.077856080e+00 -1.507584231e+00 3.88 -1.484055165e-01 -1.015075370e+00 -1.453670924e+00 3.90 -1.005275759e-01 -9.524973670e-01 -1.397815900e+00 3.92 -4.930495998e-02 -8.902505839e-01 -1.340039962e+00 3.94 4.185941378e-03 -8.284619153e-01 -1.280427216e+00 3.96 5.854111836e-02 -7.672550144e-01 -1.219108935e+00 3.98 1.121909607e-01 -7.067512478e-01 -1.156249937e+00 4.00 1.635352222e-01 -6.470699849e-01 -1.092038251e+00 4.02 2.110476459e-01 -5.883290859e-01 -1.026677304e+00 4.04 2.533542608e-01 -5.306473064e-01 -9.603840399e-01 4.06 2.892826406e-01 -4.741419504e-01 -8.933826108e-01 4.08 3.178394756e-01 -4.194780230e-01 -8.259026561e-01 4.10 3.383390007e-01 -3.712001660e-01 -7.581811231e-01 4.12 3.508739144e-01 -3.339645096e-01 -6.904655311e-01 4.14 3.560214937e-01 -3.104323664e-01 -6.230193612e-01 4.16 3.546089790e-01 -3.007519528e-01 -5.561196873e-01 4.18 3.476338604e-01 -3.028326901e-01 -4.900541290e-01 4.20 3.361849315e-01 -3.162969597e-01 -4.251241312e-01 4.22 3.213565319e-01 -3.448140717e-01 -3.616665526e-01 4.24 3.041802811e-01 -3.903705200e-01 -3.010918887e-01 4.26 2.855728200e-01 -4.526828833e-01 -2.573353750e-01 4.28 2.663027602e-01 -5.297012249e-01 -2.457219400e-01 4.30 2.468491700e-01 -6.184686440e-01 -2.745295327e-01 4.32 2.275064352e-01 -7.155415349e-01 -3.468239178e-01 4.34 2.084522428e-01 -8.172718592e-01 -4.616830302e-01 4.36 1.897915601e-01 -9.198049156e-01 -6.152221119e-01 4.38 1.716019151e-01 -1.019205274e+00 -8.014667067e-01 4.40 1.539734351e-01 -1.111854623e+00 -1.013088998e+00 4.42 1.370376588e-01 -1.194602661e+00 -1.242022857e+00 4.44 1.209742865e-01 -1.264863566e+00 -1.479964449e+00 4.46 1.060034889e-01 -1.320684205e+00 -1.718780629e+00 4.48 9.236065388e-02 -1.360773230e+00 -1.950818590e+00 4.50 8.016883431e-02 -1.384510429e+00 -2.169148434e+00 4.52 6.943328068e-02 -1.391913916e+00 -2.367729805e+00 4.54 6.017276962e-02 -1.383519401e+00 -2.541581067e+00 4.56 5.240020257e-02 -1.360426940e+00 -2.687012262e+00 4.58 4.609949553e-02 -1.324206942e+00 -2.801502490e+00 4.60 4.121412718e-02 -1.276767670e+00 -2.883600147e+00 4.62 3.764260857e-02 -1.220231052e+00 -2.932854239e+00 4.64 3.524076616e-02 -1.156791433e+00 -2.949711685e+00 4.66 3.383206815e-02 -1.088579490e+00 -2.935410021e+00 4.68 3.322969683e-02 -1.017534068e+00 -2.891854425e+00 4.70 3.324945506e-02 -9.453129774e-01 -2.821504622e+00 4.72 3.370033754e-02 -8.732503451e-01 -2.727267993e+00 4.74 3.440067601e-02 -8.023321586e-01 -2.612363103e+00 4.76 3.518573614e-02 -7.332197018e-01 -2.480192801e+00 4.78 3.590574122e-02 -6.663039770e-01 -2.334225877e+00 4.80 3.644769148e-02 -6.017879670e-01 -2.177902911e+00 4.82 3.674122253e-02 -5.397791912e-01 -2.014562017e+00 4.84 3.675698064e-02 -4.803469322e-01 -1.847367277e+00 4.86 3.650176343e-02 -4.235689882e-01 -1.679249433e+00 4.88 3.601027241e-02 -3.695541923e-01 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