# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Cr3Fe # 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 nan nan nan 0.92 nan nan nan 0.94 -4.581845748e+02 nan nan 0.96 -4.290969760e+02 nan nan 0.98 -4.022716379e+02 nan nan 1.00 -3.773121773e+02 nan nan 1.02 -3.540185226e+02 nan nan 1.04 -3.322488456e+02 -4.397797895e+02 nan 1.06 -3.119383150e+02 -4.141639437e+02 -4.525930917e+02 1.08 -2.931073623e+02 -3.905046083e+02 -4.265246145e+02 1.10 -2.758315570e+02 -3.685407090e+02 -4.022498351e+02 1.12 -2.598221725e+02 -3.480617573e+02 -3.794995798e+02 1.14 -2.449010322e+02 -3.289235873e+02 -3.581182117e+02 1.16 -2.306875264e+02 -3.107564328e+02 -3.380264589e+02 1.18 -2.171081834e+02 -2.934988833e+02 -3.192738493e+02 1.20 -2.039560934e+02 -2.770601269e+02 -3.018735001e+02 1.22 -1.913340485e+02 -2.614209572e+02 -2.857038851e+02 1.24 -1.792998623e+02 -2.467487099e+02 -2.707093722e+02 1.26 -1.679446595e+02 -2.332265887e+02 -2.566686749e+02 1.28 -1.571897745e+02 -2.206210373e+02 -2.434566971e+02 1.30 -1.468612249e+02 -2.089100307e+02 -2.309889858e+02 1.32 -1.368408026e+02 -1.978916197e+02 -2.191433349e+02 1.34 -1.271697110e+02 -1.874726420e+02 -2.079198382e+02 1.36 -1.177632925e+02 -1.774526894e+02 -1.971630178e+02 1.38 -1.086291424e+02 -1.677957946e+02 -1.868548998e+02 1.40 -9.984640799e+01 -1.583123774e+02 -1.769973482e+02 1.42 -9.140333994e+01 -1.490525887e+02 -1.674938179e+02 1.44 -8.329084187e+01 -1.399704789e+02 -1.583150041e+02 1.46 -7.541040499e+01 -1.309423941e+02 -1.492689922e+02 1.48 -6.781992538e+01 -1.220499357e+02 -1.403484051e+02 1.50 -6.048875772e+01 -1.132494151e+02 -1.315646266e+02 1.52 -5.343885410e+01 -1.045381561e+02 -1.229593205e+02 1.54 -4.663047374e+01 -9.594683707e+01 -1.145862155e+02 1.56 -4.011269324e+01 -8.752858044e+01 -1.063789668e+02 1.58 -3.389570027e+01 -7.933630323e+01 -9.841214121e+01 1.60 -2.803995037e+01 -7.145833653e+01 -9.066943275e+01 1.62 -2.262255065e+01 -6.398449384e+01 -8.314267348e+01 1.64 -1.770735734e+01 -5.693262594e+01 -7.582275814e+01 1.66 -1.330658921e+01 -5.027252696e+01 -6.872685260e+01 1.68 -9.626359822e+00 -4.408865001e+01 -6.174617432e+01 1.70 -6.918251379e+00 -3.833881734e+01 -5.507103644e+01 1.72 -5.049889075e+00 -3.299976635e+01 -4.868886729e+01 1.74 -3.785937226e+00 -2.800961603e+01 -4.259166939e+01 1.76 -2.976231472e+00 -2.334658483e+01 -3.684981737e+01 1.78 -2.492725698e+00 -1.903625942e+01 -3.147034947e+01 1.80 -2.238105366e+00 -1.508451236e+01 -2.646590385e+01 1.82 -2.151908914e+00 -1.161569214e+01 -2.182063365e+01 1.84 -2.179246336e+00 -8.623392361e+00 -1.774826242e+01 1.86 -2.279641084e+00 -6.365334473e+00 -1.424638186e+01 1.88 -2.423688096e+00 -4.750737825e+00 -1.120635999e+01 1.90 -2.592404097e+00 -3.628714941e+00 -8.511942127e+00 1.92 -2.773613722e+00 -2.879965078e+00 -6.256609560e+00 1.94 -2.956699812e+00 -2.412743815e+00 -4.589284698e+00 1.96 -3.122140110e+00 -2.156178736e+00 -3.393334955e+00 1.98 -3.272075346e+00 -2.053084504e+00 -2.574354136e+00 2.00 -3.397073658e+00 -2.054520544e+00 -2.050337028e+00 2.02 -3.496689621e+00 -2.126570288e+00 -1.759079103e+00 2.04 -3.579534267e+00 -2.251041858e+00 -1.656780125e+00 2.06 -3.653510917e+00 -2.406086667e+00 -1.688679734e+00 2.08 -3.723615728e+00 -2.577030618e+00 -1.812397456e+00 2.10 -3.792241186e+00 -2.753178155e+00 -1.993597155e+00 2.12 -3.858333198e+00 -2.929283754e+00 -2.206728608e+00 2.14 -3.919371515e+00 -3.094276924e+00 -2.430971599e+00 2.16 -3.977016606e+00 -3.254102161e+00 -2.655146213e+00 2.18 -4.029251504e+00 -3.399884442e+00 -2.867013601e+00 2.20 -4.069807807e+00 -3.529228493e+00 -3.057289356e+00 2.22 -4.102734252e+00 -3.643000623e+00 -3.222540103e+00 2.24 -4.127734743e+00 -3.744205490e+00 -3.369159409e+00 2.26 -4.140417743e+00 -3.835128432e+00 -3.503534377e+00 2.28 -4.142836669e+00 -3.916589513e+00 -3.620070459e+00 2.30 -4.135583178e+00 -3.988167295e+00 -3.733083830e+00 2.32 -4.119006030e+00 -4.049430822e+00 -3.835690787e+00 2.34 -4.093255475e+00 -4.096390022e+00 -3.926801887e+00 2.36 -4.058398445e+00 -4.134504856e+00 -4.005861960e+00 2.38 -4.014732467e+00 -4.162484179e+00 -4.072627607e+00 2.40 -3.963046488e+00 -4.177447671e+00 -4.127074864e+00 2.42 -3.904528189e+00 -4.185243900e+00 -4.169421727e+00 2.44 -3.840610202e+00 -4.185052971e+00 -4.200426890e+00 2.46 -3.772742805e+00 -4.177800084e+00 -4.220564116e+00 2.48 -3.702239046e+00 -4.164372158e+00 -4.232674698e+00 2.50 -3.630366295e+00 -4.146028251e+00 -4.238289294e+00 2.52 -3.558159811e+00 -4.123521436e+00 -4.238405904e+00 2.54 -3.486346809e+00 -4.096980079e+00 -4.232806102e+00 2.56 -3.413770917e+00 -4.066504327e+00 -4.220964921e+00 2.58 -3.343166161e+00 -4.032227446e+00 -4.202162503e+00 2.60 -3.274233443e+00 -3.993709512e+00 -4.176370425e+00 2.62 -3.208308388e+00 -3.952164684e+00 -4.144288036e+00 2.64 -3.145218579e+00 -3.907522504e+00 -4.106752011e+00 2.66 -3.085879743e+00 -3.860038802e+00 -4.064762044e+00 2.68 -3.030574476e+00 -3.809822463e+00 -4.019446044e+00 2.70 -2.976245478e+00 -3.756924575e+00 -3.967880776e+00 2.72 -2.926654265e+00 -3.701425466e+00 -3.916459668e+00 2.74 -2.878730898e+00 -3.643411979e+00 -3.863755269e+00 2.76 -2.827044921e+00 -3.582964967e+00 -3.810205691e+00 2.78 -2.766534571e+00 -3.520304792e+00 -3.755987059e+00 2.80 -2.693668144e+00 -3.455824608e+00 -3.701243436e+00 2.82 -2.606005789e+00 -3.390005843e+00 -3.646109054e+00 2.84 -2.501930719e+00 -3.323367633e+00 -3.590698137e+00 2.86 -2.380399375e+00 -3.256448969e+00 -3.535161666e+00 2.88 -2.240552954e+00 -3.189761082e+00 -3.479684218e+00 2.90 -2.081597851e+00 -3.123764627e+00 -3.424457277e+00 2.92 -1.902952121e+00 -3.058783236e+00 -3.369657296e+00 2.94 -1.704771791e+00 -2.994890227e+00 -3.315436510e+00 2.96 -1.491071105e+00 -2.932117888e+00 -3.261923421e+00 2.98 -1.267720935e+00 -2.870576727e+00 -3.209252524e+00 3.00 -1.037074843e+00 -2.809924486e+00 -3.157278892e+00 3.02 -8.060140865e-01 -2.749736787e+00 -3.105909330e+00 3.04 -5.817222435e-01 -2.688281079e+00 -3.055271009e+00 3.06 -3.685342989e-01 -2.621464616e+00 -3.002322479e+00 3.08 -1.717553751e-01 -2.545824508e+00 -2.944485019e+00 3.10 4.320106956e-03 -2.457946571e+00 -2.879348612e+00 3.12 1.570585698e-01 -2.354613590e+00 -2.804815493e+00 3.14 2.858650277e-01 -2.227684688e+00 -2.719078040e+00 3.16 3.920402834e-01 -2.081649895e+00 -2.620625529e+00 3.18 4.781288442e-01 -1.911359702e+00 -2.508323640e+00 3.20 5.471585045e-01 -1.714659501e+00 -2.381375655e+00 3.22 6.072829169e-01 -1.491396439e+00 -2.239412677e+00 3.24 6.532656341e-01 -1.250309442e+00 -2.082876719e+00 3.26 6.898355924e-01 -1.002894520e+00 -1.912913718e+00 3.28 7.181336860e-01 -7.598367294e-01 -1.730984631e+00 3.30 7.389470210e-01 -5.301968228e-01 -1.540512102e+00 3.32 7.528870337e-01 -3.205933671e-01 -1.346268445e+00 3.34 7.608045087e-01 -1.347145288e-01 -1.152204361e+00 3.36 7.627305979e-01 2.652383996e-02 -9.614477898e-01 3.38 7.593932551e-01 1.643606942e-01 -7.764337732e-01 3.40 7.512651409e-01 2.812979030e-01 -5.990205585e-01 3.42 7.387688645e-01 3.801351833e-01 -4.306011241e-01 3.44 7.222426158e-01 4.633784104e-01 -2.721903275e-01 3.46 7.019964574e-01 5.329682945e-01 -1.244990221e-01 3.48 6.677052985e-01 5.902770031e-01 2.020406587e-02 3.50 6.349509428e-01 6.362581088e-01 1.495436650e-01 3.52 5.977881420e-01 6.716405779e-01 2.684772309e-01 3.54 5.564535810e-01 6.970995549e-01 3.770500653e-01 3.56 5.111971448e-01 7.133659603e-01 4.753433559e-01 3.58 4.622803930e-01 7.212619006e-01 5.634419960e-01 3.60 4.099768057e-01 7.216863372e-01 6.414081548e-01 3.62 3.545702849e-01 7.155984911e-01 7.092607324e-01 3.64 2.963565695e-01 7.040035285e-01 7.669724970e-01 3.66 2.356451686e-01 6.879258385e-01 8.144899148e-01 3.68 1.727662275e-01 6.608448300e-01 8.517220987e-01 3.70 1.081207922e-01 6.333793472e-01 8.785645835e-01 3.72 4.207368238e-02 6.020479729e-01 8.949698080e-01 3.74 -2.489429411e-02 5.672797266e-01 9.010456660e-01 3.76 -8.346382298e-02 5.294465524e-01 8.971396247e-01 3.78 -1.151216675e-01 4.888635344e-01 8.839073208e-01 3.80 -1.050864299e-01 4.457895698e-01 8.623394753e-01 3.82 -4.284487658e-02 4.004285925e-01 8.337178834e-01 3.84 7.814883224e-02 3.529308523e-01 7.994873003e-01 3.86 2.607896103e-01 3.034160720e-01 7.610753614e-01 3.88 5.046532857e-01 2.521545067e-01 7.198339470e-01 3.90 8.063652766e-01 1.995127230e-01 6.768520707e-01 3.92 1.159988288e+00 1.458640689e-01 6.327905206e-01 3.94 1.557387884e+00 9.155495716e-02 5.878733861e-01 3.96 1.988599395e+00 3.687081074e-02 5.419933300e-01 3.98 2.442247774e+00 -1.785919724e-02 4.948529064e-01 4.00 2.905922612e+00 -7.228731685e-02 4.461001896e-01 4.02 3.366614854e+00 -1.236386328e-01 3.954378208e-01 4.04 3.811083472e+00 -1.623552489e-01 3.426926337e-01 4.06 4.226619639e+00 -1.803486089e-01 2.878487810e-01 4.08 4.603407203e+00 -1.722091497e-01 2.310478058e-01 4.10 4.933918503e+00 -1.348127446e-01 1.725688322e-01 4.12 5.212260812e+00 -6.696301862e-02 1.127858577e-01 4.14 5.434180129e+00 3.093636855e-02 5.212176166e-02 4.16 5.596995555e+00 1.571769962e-01 -8.972475484e-03 4.18 5.699530768e+00 3.090032712e-01 -6.996804962e-02 4.20 5.742029884e+00 4.828411056e-01 -1.247557313e-01 4.22 5.725978837e+00 6.744875406e-01 -1.609785834e-01 4.24 5.653988398e+00 8.793169865e-01 -1.695197507e-01 4.26 5.529648413e+00 1.092463275e+00 -1.332796340e-01 4.28 5.357354294e+00 1.308962697e+00 -5.315897312e-02 4.30 5.142132579e+00 1.523896993e+00 7.586302891e-02 4.32 4.889517958e+00 1.732500589e+00 2.549772716e-01 4.34 4.605392326e+00 1.930277267e+00 4.833041869e-01 4.36 4.295843338e+00 2.113093475e+00 7.581062272e-01 4.38 3.967030307e+00 2.277253231e+00 1.074995560e+00 4.40 3.625067778e+00 2.419593841e+00 1.428170036e+00 4.42 3.275911023e+00 2.537547129e+00 1.810629518e+00 4.44 2.925267907e+00 2.629210583e+00 2.214412295e+00 4.46 2.578516617e+00 2.693388447e+00 2.630816965e+00 4.48 2.240627937e+00 2.729659120e+00 3.050653343e+00 4.50 1.916104268e+00 2.738386444e+00 3.464451101e+00 4.52 1.608949043e+00 2.720664558e+00 3.862704461e+00 4.54 1.322574905e+00 2.677991255e+00 4.236484000e+00 4.56 1.059803458e+00 2.613206808e+00 4.578993937e+00 4.58 8.228373819e-01 2.529980834e+00 4.884798947e+00 4.60 6.132356387e-01 2.432403822e+00 5.149507916e+00 4.62 4.318874327e-01 2.324725397e+00 5.369768775e+00 4.64 2.789839871e-01 2.211063680e+00 5.543264117e+00 4.66 1.540097467e-01 2.095130639e+00 5.668662179e+00 4.68 5.560117012e-02 1.979983931e+00 5.745558351e+00 4.70 -1.830434255e-02 1.867861900e+00 5.774407293e+00 4.72 -7.014178914e-02 1.760136406e+00 5.756470633e+00 4.74 -1.026967398e-01 1.657324410e+00 5.693686844e+00 4.76 -1.190604033e-01 1.559242788e+00 5.588617931e+00 4.78 -1.225193926e-01 1.465194416e+00 5.444354684e+00 4.80 -1.163988220e-01 1.374184853e+00 5.264435264e+00 4.82 -1.038597132e-01 1.285113018e+00 5.052727969e+00 4.84 -8.770635614e-02 1.196961873e+00 4.813359203e+00 4.86 -7.027901133e-02 1.108930180e+00 4.550627856e+00 4.88 -5.336822970e-02 1.020512508e+00 4.268920793e+00 4.90 -3.629747012e-02 9.315348783e-01 3.972651895e+00 4.92 -2.277983864e-02 8.421454412e-01 3.666195929e+00 4.94 -1.180591714e-02 7.527665962e-01 3.353797046e+00 4.96 -3.334476841e-03 6.640443713e-01 3.039556443e+00 4.98 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