# 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 = Al3Ni # 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 -2.203084355e+02 nan nan 0.92 -2.061135484e+02 nan nan 0.94 -1.931453369e+02 nan nan 0.96 -1.812480821e+02 nan nan 0.98 -1.702471340e+02 nan nan 1.00 -1.600518422e+02 nan nan 1.02 -1.505223500e+02 -1.966095144e+02 -2.139513307e+02 1.04 -1.415609166e+02 -1.858093873e+02 -2.016246907e+02 1.06 -1.330978791e+02 -1.756127111e+02 -1.901407237e+02 1.08 -1.252083407e+02 -1.659536368e+02 -1.791901196e+02 1.10 -1.179650916e+02 -1.567611005e+02 -1.688156819e+02 1.12 -1.114307800e+02 -1.479813300e+02 -1.591734861e+02 1.14 -1.056394010e+02 -1.396342110e+02 -1.504240354e+02 1.16 -1.004863492e+02 -1.317655598e+02 -1.426395768e+02 1.18 -9.585004020e+01 -1.245033619e+02 -1.357241387e+02 1.20 -9.156187539e+01 -1.179861123e+02 -1.295789949e+02 1.22 -8.744101520e+01 -1.122115319e+02 -1.240388980e+02 1.24 -8.338023106e+01 -1.070693116e+02 -1.189268213e+02 1.26 -7.935291839e+01 -1.024868593e+02 -1.140756217e+02 1.28 -7.537125304e+01 -9.839450325e+01 -1.093651099e+02 1.30 -7.143583565e+01 -9.467605756e+01 -1.047670421e+02 1.32 -6.755623865e+01 -9.117301946e+01 -1.002572542e+02 1.34 -6.377209219e+01 -8.773737329e+01 -9.582339701e+01 1.36 -6.009324800e+01 -8.429221715e+01 -9.151740648e+01 1.38 -5.650605445e+01 -8.080626157e+01 -8.735584375e+01 1.40 -5.299521495e+01 -7.725426588e+01 -8.328115572e+01 1.42 -4.956595025e+01 -7.359619555e+01 -7.927537418e+01 1.44 -4.623072892e+01 -6.980388965e+01 -7.537312859e+01 1.46 -4.298477827e+01 -6.584805360e+01 -7.159618106e+01 1.48 -3.979834146e+01 -6.174679958e+01 -6.793422834e+01 1.50 -3.663559272e+01 -5.759516511e+01 -6.434241094e+01 1.52 -3.349314258e+01 -5.350194699e+01 -6.076807051e+01 1.54 -3.040273281e+01 -4.953703540e+01 -5.718731991e+01 1.56 -2.741096574e+01 -4.573104637e+01 -5.361515253e+01 1.58 -2.456308512e+01 -4.210156235e+01 -5.007970553e+01 1.60 -2.188880559e+01 -3.866063653e+01 -4.661388256e+01 1.62 -1.939225889e+01 -3.540961102e+01 -4.324172805e+01 1.64 -1.707250937e+01 -3.237053700e+01 -3.996556531e+01 1.66 -1.493716971e+01 -2.957218263e+01 -3.679101448e+01 1.68 -1.300562536e+01 -2.702347000e+01 -3.373237397e+01 1.70 -1.129197720e+01 -2.472303269e+01 -3.082063958e+01 1.72 -9.789642192e+00 -2.266107743e+01 -2.809402196e+01 1.74 -8.481356436e+00 -2.081523226e+01 -2.558860121e+01 1.76 -7.343892188e+00 -1.916025390e+01 -2.333151765e+01 1.78 -6.352856947e+00 -1.766425790e+01 -2.131066108e+01 1.80 -5.488531544e+00 -1.629366579e+01 -1.949665299e+01 1.82 -4.737866678e+00 -1.501758169e+01 -1.786064535e+01 1.84 -4.092237222e+00 -1.381360579e+01 -1.637959180e+01 1.86 -3.593086703e+00 -1.267817318e+01 -1.504003027e+01 1.88 -3.257300513e+00 -1.161382128e+01 -1.383356789e+01 1.90 -3.036839803e+00 -1.061790673e+01 -1.275046995e+01 1.92 -2.894502489e+00 -9.682902377e+00 -1.178495974e+01 1.94 -2.802345910e+00 -8.799690401e+00 -1.092889773e+01 1.96 -2.754739180e+00 -7.961727081e+00 -1.016918959e+01 1.98 -2.735991968e+00 -7.166240622e+00 -9.490215775e+00 2.00 -2.735134432e+00 -6.410926014e+00 -8.871608243e+00 2.02 -2.746533963e+00 -5.696426537e+00 -8.288841831e+00 2.04 -2.767715947e+00 -5.023154810e+00 -7.715874553e+00 2.06 -2.797509806e+00 -4.387767982e+00 -7.136016987e+00 2.08 -2.835269072e+00 -3.835587668e+00 -6.542200994e+00 2.10 -2.879874743e+00 -3.406130659e+00 -5.937059198e+00 2.12 -2.929439713e+00 -3.076319325e+00 -5.331446884e+00 2.14 -2.982383276e+00 -2.839232794e+00 -4.744983861e+00 2.16 -3.037856750e+00 -2.678346553e+00 -4.203083482e+00 2.18 -3.095554179e+00 -2.580358124e+00 -3.706632328e+00 2.20 -3.155064023e+00 -2.534329825e+00 -3.310622964e+00 2.22 -3.215972603e+00 -2.530668716e+00 -3.019217497e+00 2.24 -3.277925620e+00 -2.561068196e+00 -2.814704952e+00 2.26 -3.339932621e+00 -2.616699911e+00 -2.682899043e+00 2.28 -3.400701109e+00 -2.689441979e+00 -2.612384693e+00 2.30 -3.458910752e+00 -2.772544304e+00 -2.592254480e+00 2.32 -3.512277597e+00 -2.860710674e+00 -2.612017219e+00 2.34 -3.558176524e+00 -2.949893208e+00 -2.661791137e+00 2.36 -3.595001659e+00 -3.037103979e+00 -2.732081869e+00 2.38 -3.622777750e+00 -3.120213027e+00 -2.814440508e+00 2.40 -3.641913056e+00 -3.197681852e+00 -2.901689807e+00 2.42 -3.653291536e+00 -3.268518280e+00 -2.988107983e+00 2.44 -3.658018170e+00 -3.332454673e+00 -3.070232839e+00 2.46 -3.655836266e+00 -3.389377748e+00 -3.146034462e+00 2.48 -3.646269285e+00 -3.439538988e+00 -3.214094872e+00 2.50 -3.629237534e+00 -3.483492989e+00 -3.273629920e+00 2.52 -3.604971689e+00 -3.521528476e+00 -3.324315154e+00 2.54 -3.573782637e+00 -3.553705245e+00 -3.367027032e+00 2.56 -3.535795527e+00 -3.579791105e+00 -3.403929382e+00 2.58 -3.491520575e+00 -3.599547123e+00 -3.436614823e+00 2.60 -3.442242138e+00 -3.612965940e+00 -3.466207577e+00 2.62 -3.389308500e+00 -3.620250470e+00 -3.493325637e+00 2.64 -3.333931519e+00 -3.621771194e+00 -3.517450584e+00 2.66 -3.277099785e+00 -3.617960720e+00 -3.537919552e+00 2.68 -3.219703408e+00 -3.609348591e+00 -3.554358355e+00 2.70 -3.162550382e+00 -3.596751870e+00 -3.566615528e+00 2.72 -3.106353973e+00 -3.581116090e+00 -3.574720568e+00 2.74 -3.051791842e+00 -3.563218414e+00 -3.579046473e+00 2.76 -2.999377861e+00 -3.543463645e+00 -3.579998090e+00 2.78 -2.949422556e+00 -3.522265130e+00 -3.577753136e+00 2.80 -2.902132514e+00 -3.500036962e+00 -3.572448803e+00 2.82 -2.857351457e+00 -3.476953904e+00 -3.564391125e+00 2.84 -2.814703015e+00 -3.452651787e+00 -3.553405364e+00 2.86 -2.773767628e+00 -3.426420884e+00 -3.539248747e+00 2.88 -2.734130904e+00 -3.397485151e+00 -3.521924343e+00 2.90 -2.695320605e+00 -3.365511135e+00 -3.501490088e+00 2.92 -2.656900591e+00 -3.330515379e+00 -3.477953574e+00 2.94 -2.618574759e+00 -3.292591336e+00 -3.451374079e+00 2.96 -2.580209422e+00 -3.251890753e+00 -3.421909285e+00 2.98 -2.541806773e+00 -3.208662539e+00 -3.389814348e+00 3.00 -2.503447957e+00 -3.163243542e+00 -3.355458606e+00 3.02 -2.465221906e+00 -3.116034259e+00 -3.319259755e+00 3.04 -2.427158235e+00 -3.067492896e+00 -3.281497098e+00 3.06 -2.389164943e+00 -3.018125674e+00 -3.242543890e+00 3.08 -2.351076551e+00 -2.968352717e+00 -3.202733296e+00 3.10 -2.312754147e+00 -2.918472874e+00 -3.162266595e+00 3.12 -2.274015187e+00 -2.868766654e+00 -3.121284989e+00 3.14 -2.234744090e+00 -2.819514343e+00 -3.079857266e+00 3.16 -2.194857073e+00 -2.770994863e+00 -3.037986562e+00 3.18 -2.154051377e+00 -2.723486139e+00 -2.995617028e+00 3.20 -2.111820439e+00 -2.677269594e+00 -2.952710193e+00 3.22 -2.067746130e+00 -2.632468835e+00 -2.909363193e+00 3.24 -2.021462982e+00 -2.589023473e+00 -2.865626326e+00 3.26 -1.972626731e+00 -2.546823504e+00 -2.821533494e+00 3.28 -1.920962619e+00 -2.505737760e+00 -2.777137901e+00 3.30 -1.866283082e+00 -2.465616890e+00 -2.732508286e+00 3.32 -1.808481879e+00 -2.426300655e+00 -2.687722668e+00 3.34 -1.747520681e+00 -2.387616062e+00 -2.642896707e+00 3.36 -1.683447984e+00 -2.349301657e+00 -2.598177894e+00 3.38 -1.616585775e+00 -2.311075758e+00 -2.553692715e+00 3.40 -1.547409713e+00 -2.272705755e+00 -2.509532375e+00 3.42 -1.476433746e+00 -2.234032012e+00 -2.465769440e+00 3.44 -1.404200687e+00 -2.194878916e+00 -2.422461399e+00 3.46 -1.331277872e+00 -2.154934925e+00 -2.379648526e+00 3.48 -1.258263940e+00 -2.113871320e+00 -2.337319056e+00 3.50 -1.185731179e+00 -2.071374235e+00 -2.295413836e+00 3.52 -1.114116668e+00 -2.027149614e+00 -2.253858585e+00 3.54 -1.043833523e+00 -1.980963833e+00 -2.212590629e+00 3.56 -9.752651268e-01 -1.932632313e+00 -2.171549133e+00 3.58 -9.087511270e-01 -1.882021041e+00 -2.130658560e+00 3.60 -8.445848395e-01 -1.829102756e+00 -2.089776342e+00 3.62 -7.830112284e-01 -1.774088390e+00 -2.048743367e+00 3.64 -7.242246310e-01 -1.717255287e+00 -2.007401007e+00 3.66 -6.683677551e-01 -1.658917608e+00 -1.965591867e+00 3.68 -6.155316156e-01 -1.599410278e+00 -1.923160303e+00 3.70 -5.657565569e-01 -1.539076680e+00 -1.879934103e+00 3.72 -5.190324051e-01 -1.478209066e+00 -1.835689617e+00 3.74 -4.752971401e-01 -1.417025855e+00 -1.790172354e+00 3.76 -4.344511256e-01 -1.355721725e+00 -1.743165198e+00 3.78 -3.963871668e-01 -1.294473178e+00 -1.694629808e+00 3.80 -3.604653053e-01 -1.233438665e+00 -1.644569890e+00 3.82 -3.172773333e-01 -1.172758976e+00 -1.592986116e+00 3.84 -2.544258992e-01 -1.112557821e+00 -1.539880785e+00 3.86 -1.659421903e-01 -1.052943830e+00 -1.485264983e+00 3.88 -5.127147496e-02 -9.940221691e-01 -1.429170573e+00 3.90 8.659095018e-02 -9.358931534e-01 -1.371659473e+00 3.92 2.427030153e-01 -8.786482383e-01 -1.312830221e+00 3.94 4.110033642e-01 -8.223706121e-01 -1.252828483e+00 3.96 5.849698709e-01 -7.671357852e-01 -1.191830937e+00 3.98 7.581285346e-01 -7.130123951e-01 -1.130034421e+00 4.00 9.244407850e-01 -6.600629886e-01 -1.067648306e+00 4.02 1.078573603e+00 -6.083454547e-01 -1.004888715e+00 4.04 1.216079910e+00 -5.579158759e-01 -9.419770690e-01 4.06 1.333499122e+00 -5.088271826e-01 -8.791338154e-01 4.08 1.428385452e+00 -4.611407557e-01 -8.165758095e-01 4.10 1.499293240e+00 -4.149358233e-01 -7.545170373e-01 4.12 1.545758259e+00 -3.707379617e-01 -6.931704543e-01 4.14 1.568205476e+00 -3.308576164e-01 -6.327505863e-01 4.16 1.567816982e+00 -2.949075927e-01 -5.734725416e-01 4.18 1.546391167e+00 -2.591001576e-01 -5.155504914e-01 4.20 1.506193810e+00 -2.205375199e-01 -4.592012827e-01 4.22 1.449806603e+00 -1.774777242e-01 -4.046625880e-01 4.24 1.379988039e+00 -1.291923654e-01 -3.521666955e-01 4.26 1.299558525e+00 -7.685590524e-02 -2.983624389e-01 4.28 1.211332655e+00 -2.537742291e-02 -2.344328242e-01 4.30 1.118002060e+00 2.115164661e-02 -1.630106906e-01 4.32 1.022053713e+00 6.017068724e-02 -9.103356280e-02 4.34 9.257299009e-01 9.031733278e-02 -2.341914589e-02 4.36 8.310033914e-01 1.111240938e-01 3.660255274e-02 4.38 7.395607244e-01 1.227619480e-01 8.714388478e-02 4.40 6.527906956e-01 1.258769682e-01 1.273634001e-01 4.42 5.717850668e-01 1.214352380e-01 1.572133846e-01 4.44 4.973369932e-01 1.105970914e-01 1.772268469e-01 4.46 4.299517985e-01 9.461794411e-02 1.883403521e-01 4.48 3.698574680e-01 7.477054167e-02 1.917462269e-01 4.50 3.168153229e-01 5.229054121e-02 1.887755339e-01 4.52 2.702155230e-01 2.833963693e-02 1.808034293e-01 4.54 2.294701275e-01 4.007475677e-03 1.691725140e-01 4.56 1.940407500e-01 -1.972062900e-02 1.551319050e-01 4.58 1.634367287e-01 -4.198617109e-02 1.398031325e-01 4.60 1.372139541e-01 -6.206178745e-02 1.241598067e-01 4.62 1.149687643e-01 -7.935542810e-02 1.090156303e-01 4.64 9.632878313e-02 -9.341274173e-02 9.502003492e-02 4.66 8.094506402e-02 -1.039229679e-01 8.266249544e-02 4.68 6.848642980e-02 -1.107216377e-01 7.228309212e-02 4.70 5.863228684e-02 -1.137971455e-01 6.407729285e-02 4.72 5.105691635e-02 -1.133010316e-01 5.809163977e-02 4.74 4.543210621e-02 -1.095238656e-01 5.425877193e-02 4.76 4.142708160e-02 -1.028653911e-01 5.242933132e-02 4.78 3.870554664e-02 -9.379925382e-02 5.239852732e-02 4.80 3.694683334e-02 -8.284415341e-02 5.392642530e-02 4.82 3.586063392e-02 -7.054188390e-02 5.674235086e-02 4.84 3.519814549e-02 -5.741723087e-02 6.056212358e-02 4.86 3.476051568e-02 -4.395104505e-02 6.510038782e-02 4.88 3.440230083e-02 -3.056288958e-02 7.008293993e-02 4.90 3.403002566e-02 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