# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = Cr3Ni # 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 2024-11-27 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 8.119412817e+03 nan nan 0.92 7.400617831e+03 nan nan 0.94 6.748625445e+03 nan nan 0.96 6.156220980e+03 nan nan 0.98 5.617190879e+03 nan nan 1.00 5.125921051e+03 7.505719791e+03 8.452835657e+03 1.02 4.677405481e+03 6.896756076e+03 7.780312435e+03 1.04 4.267258841e+03 6.339062762e+03 7.164097470e+03 1.06 3.891657064e+03 5.827602554e+03 6.599020111e+03 1.08 3.547047524e+03 5.357606000e+03 6.080085628e+03 1.10 3.230570763e+03 4.925384894e+03 5.602946455e+03 1.12 2.939588872e+03 4.527499208e+03 5.163578770e+03 1.14 2.671793447e+03 4.160727381e+03 4.758323647e+03 1.16 2.425004351e+03 3.822401401e+03 4.384050180e+03 1.18 2.197386387e+03 3.509936020e+03 4.037900310e+03 1.20 1.987362191e+03 3.220892710e+03 3.717539439e+03 1.22 1.793366933e+03 2.953201971e+03 3.420763391e+03 1.24 1.614129656e+03 2.705184325e+03 3.145573687e+03 1.26 1.448496217e+03 2.475230668e+03 2.890345737e+03 1.28 1.295244386e+03 2.261820466e+03 2.653464444e+03 1.30 1.153325497e+03 2.063534336e+03 2.433368800e+03 1.32 1.021941758e+03 1.879269473e+03 2.228732903e+03 1.34 9.002753520e+02 1.708041799e+03 2.038396834e+03 1.36 7.874872048e+02 1.548758719e+03 1.861187544e+03 1.38 6.829070260e+02 1.400468299e+03 1.696046922e+03 1.40 5.859855771e+02 1.262330704e+03 1.542074380e+03 1.42 4.961368395e+02 1.133631601e+03 1.398510846e+03 1.44 4.127538652e+02 1.013770818e+03 1.264544983e+03 1.46 3.353196725e+02 9.021055590e+02 1.139400996e+03 1.48 2.637973822e+02 7.979910302e+02 1.022417760e+03 1.50 2.046187293e+02 7.009050667e+02 9.130617164e+02 1.52 1.590079282e+02 6.103426632e+02 8.109343924e+02 1.54 1.237586466e+02 5.257857266e+02 7.155366953e+02 1.56 9.645275118e+01 4.467928786e+02 6.263180217e+02 1.58 7.525931089e+01 3.730389340e+02 5.428626070e+02 1.60 5.877520597e+01 3.042417621e+02 4.647805895e+02 1.62 4.592570843e+01 2.418095184e+02 3.916845420e+02 1.64 3.587656808e+01 1.914665474e+02 3.232585965e+02 1.66 2.798072846e+01 1.517605721e+02 2.597136850e+02 1.68 2.175464041e+01 1.203951061e+02 2.065093629e+02 1.70 1.683170966e+01 9.556817869e+01 1.642498873e+02 1.72 1.292825510e+01 7.586981808e+01 1.306480254e+02 1.74 9.822848789e+00 6.020075330e+01 1.039074774e+02 1.76 7.341762988e+00 4.770434094e+01 8.259524348e+01 1.78 5.348013289e+00 3.771903705e+01 6.558621561e+01 1.80 3.732689852e+00 2.973037160e+01 5.200691215e+01 1.82 2.415568926e+00 2.333618744e+01 4.117578266e+01 1.84 1.338638418e+00 1.821441306e+01 3.254347194e+01 1.86 4.558370789e-01 1.410558734e+01 2.566480845e+01 1.88 -2.694734419e-01 1.080591911e+01 2.018589185e+01 1.90 -8.666262723e-01 8.156129437e+00 1.582622184e+01 1.92 -1.360848062e+00 6.029456779e+00 1.236042183e+01 1.94 -1.773363093e+00 4.322306335e+00 9.604919250e+00 1.96 -2.120762076e+00 2.949004817e+00 7.409020685e+00 1.98 -2.416829831e+00 1.838236962e+00 5.647046722e+00 2.00 -2.673381370e+00 9.309001133e-01 4.214322833e+00 2.02 -2.899059312e+00 1.802779892e-01 3.027770160e+00 2.04 -3.098055596e+00 -4.437999680e-01 2.034353831e+00 2.06 -3.272738242e+00 -9.634416603e-01 1.196050122e+00 2.08 -3.424640081e+00 -1.397399906e+00 4.821426695e-01 2.10 -3.554808469e+00 -1.761520320e+00 -1.320237748e-01 2.12 -3.663906947e+00 -2.068386728e+00 -6.652041301e-01 2.14 -3.752010573e+00 -2.328397119e+00 -1.131107123e+00 2.16 -3.819533568e+00 -2.549988847e+00 -1.539163974e+00 2.18 -3.867283328e+00 -2.740073707e+00 -1.896392225e+00 2.20 -3.896155942e+00 -2.903988251e+00 -2.208297456e+00 2.22 -3.907332528e+00 -3.045756901e+00 -2.479894953e+00 2.24 -3.902431709e+00 -3.168496655e+00 -2.715513087e+00 2.26 -3.883063714e+00 -3.274793027e+00 -2.918756667e+00 2.28 -3.850818364e+00 -3.367075331e+00 -3.092599724e+00 2.30 -3.807329642e+00 -3.447548799e+00 -3.239987343e+00 2.32 -3.754366735e+00 -3.517872647e+00 -3.363488858e+00 2.34 -3.694072459e+00 -3.578918466e+00 -3.466006578e+00 2.36 -3.628632682e+00 -3.631451560e+00 -3.550658159e+00 2.38 -3.559917513e+00 -3.676274606e+00 -3.620184791e+00 2.40 -3.489576062e+00 -3.713926099e+00 -3.676701444e+00 2.42 -3.419128261e+00 -3.744845513e+00 -3.722000546e+00 2.44 -3.349721558e+00 -3.769475283e+00 -3.757512740e+00 2.46 -3.282192243e+00 -3.788250180e+00 -3.784482775e+00 2.48 -3.216970974e+00 -3.801627862e+00 -3.803994802e+00 2.50 -3.154441230e+00 -3.809460660e+00 -3.817119271e+00 2.52 -3.095004288e+00 -3.811324589e+00 -3.824848291e+00 2.54 -3.038789115e+00 -3.806678623e+00 -3.827781789e+00 2.56 -2.985288180e+00 -3.795023697e+00 -3.826124200e+00 2.58 -2.933854178e+00 -3.776262516e+00 -3.819519046e+00 2.60 -2.883913973e+00 -3.750382269e+00 -3.807674161e+00 2.62 -2.835129454e+00 -3.717515460e+00 -3.790765191e+00 2.64 -2.787212623e+00 -3.677838755e+00 -3.769068059e+00 2.66 -2.739880198e+00 -3.631564635e+00 -3.742919514e+00 2.68 -2.692672551e+00 -3.578926909e+00 -3.712740988e+00 2.70 -2.645074135e+00 -3.520170483e+00 -3.679046819e+00 2.72 -2.596650381e+00 -3.455824761e+00 -3.642421696e+00 2.74 -2.547150498e+00 -3.386866402e+00 -3.603375385e+00 2.76 -2.496300244e+00 -3.314263414e+00 -3.561869934e+00 2.78 -2.443960058e+00 -3.238974270e+00 -3.517652977e+00 2.80 -2.390376727e+00 -3.162018822e+00 -3.470511691e+00 2.82 -2.335827622e+00 -3.084445553e+00 -3.420264684e+00 2.84 -2.280535726e+00 -3.007204647e+00 -3.366849862e+00 2.86 -2.224744374e+00 -2.931161772e+00 -3.310515844e+00 2.88 -2.168780049e+00 -2.857025514e+00 -3.251539966e+00 2.90 -2.113049853e+00 -2.785390974e+00 -3.190202022e+00 2.92 -2.057936362e+00 -2.716625975e+00 -3.126783425e+00 2.94 -2.003675252e+00 -2.650980218e+00 -3.061566166e+00 2.96 -1.950374150e+00 -2.588548683e+00 -2.994803552e+00 2.98 -1.898103008e+00 -2.529162273e+00 -2.926511004e+00 3.00 -1.846957856e+00 -2.472492210e+00 -2.856610918e+00 3.02 -1.796994763e+00 -2.418189298e+00 -2.785384215e+00 3.04 -1.748130876e+00 -2.365907706e+00 -2.713172747e+00 3.06 -1.700226276e+00 -2.315304016e+00 -2.640331490e+00 3.08 -1.653136591e+00 -2.266034406e+00 -2.567244722e+00 3.10 -1.606743088e+00 -2.217754062e+00 -2.494360184e+00 3.12 -1.560974837e+00 -2.170116477e+00 -2.422146603e+00 3.14 -1.515799571e+00 -2.122772541e+00 -2.351060623e+00 3.16 -1.471234130e+00 -2.075369457e+00 -2.281479984e+00 3.18 -1.427286421e+00 -2.027633846e+00 -2.213619054e+00 3.20 -1.383932711e+00 -1.979540694e+00 -2.147585819e+00 3.22 -1.341151474e+00 -1.931107802e+00 -2.083490727e+00 3.24 -1.298940082e+00 -1.882363345e+00 -2.021502031e+00 3.26 -1.257305582e+00 -1.833381997e+00 -1.961780884e+00 3.28 -1.216248166e+00 -1.784292905e+00 -1.904409067e+00 3.30 -1.175767023e+00 -1.735306149e+00 -1.849460847e+00 3.32 -1.135861238e+00 -1.686701899e+00 -1.797010551e+00 3.34 -1.096529787e+00 -1.638756017e+00 -1.747131722e+00 3.36 -1.057771547e+00 -1.591651243e+00 -1.699846477e+00 3.38 -1.019585311e+00 -1.545441100e+00 -1.655095361e+00 3.40 -9.819681551e-01 -1.500127480e+00 -1.612805011e+00 3.42 -9.449008517e-01 -1.455724092e+00 -1.572837079e+00 3.44 -9.083549172e-01 -1.412298015e+00 -1.535016241e+00 3.46 -8.723017170e-01 -1.369892052e+00 -1.499164687e+00 3.48 -8.367125745e-01 -1.328494719e+00 -1.465100353e+00 3.50 -8.015592768e-01 -1.288091929e+00 -1.432641149e+00 3.52 -7.668339300e-01 -1.248669475e+00 -1.401605728e+00 3.54 -7.325965973e-01 -1.210213036e+00 -1.371812344e+00 3.56 -6.989258341e-01 -1.172708177e+00 -1.343078634e+00 3.58 -6.659001855e-01 -1.136140370e+00 -1.315221417e+00 3.60 -6.335982022e-01 -1.100494984e+00 -1.288056451e+00 3.62 -6.020984879e-01 -1.065757304e+00 -1.261398089e+00 3.64 -5.714796234e-01 -1.031912533e+00 -1.235058859e+00 3.66 -5.418201081e-01 -9.989457950e-01 -1.208855209e+00 3.68 -5.131986397e-01 -9.668421525e-01 -1.182672913e+00 3.70 -4.856938867e-01 -9.355866053e-01 -1.156441299e+00 3.72 -4.593843065e-01 -9.051650846e-01 -1.130088515e+00 3.74 -4.343489110e-01 -8.755669694e-01 -1.103547752e+00 3.76 -4.106659974e-01 -8.467823680e-01 -1.076769468e+00 3.78 -3.884147785e-01 -8.188013518e-01 -1.049726201e+00 3.80 -3.676734320e-01 -7.916139598e-01 -1.022425623e+00 3.82 -3.485214785e-01 -7.652049982e-01 -9.949143942e-01 3.84 -3.310373177e-01 -7.395201001e-01 -9.672573759e-01 3.86 -3.153068510e-01 -7.145093445e-01 -9.395241421e-01 3.88 -3.013600409e-01 -6.901421632e-01 -9.117477806e-01 3.90 -2.891724066e-01 -6.663885589e-01 -8.839035921e-01 3.92 -2.787187470e-01 -6.432187252e-01 -8.559451306e-01 3.94 -2.699673463e-01 -6.206181790e-01 -8.278597366e-01 3.96 -2.628295400e-01 -5.985993676e-01 -7.997001609e-01 3.98 -2.571642506e-01 -5.771775175e-01 -7.715406215e-01 4.00 -2.528236423e-01 -5.563678647e-01 -7.434383074e-01 4.02 -2.496633016e-01 -5.361856119e-01 -7.154443480e-01 4.04 -2.475413831e-01 -5.166459720e-01 -6.876098269e-01 4.06 -2.463109488e-01 -4.977642062e-01 -6.599858506e-01 4.08 -2.458206889e-01 -4.795554391e-01 -6.326235689e-01 4.10 -2.459261567e-01 -4.620294754e-01 -6.055740705e-01 4.12 -2.464840847e-01 -4.451625204e-01 -5.788885853e-01 4.14 -2.473465738e-01 -4.289188464e-01 -5.526181738e-01 4.16 -2.483484187e-01 -4.132621773e-01 -5.268141801e-01 4.18 -2.493364706e-01 -3.981564372e-01 -5.015276228e-01 4.20 -2.501639629e-01 -3.835657312e-01 -4.768099808e-01 4.22 -2.506822056e-01 -3.694530175e-01 -4.527122911e-01 4.24 -2.507873898e-01 -3.557918346e-01 -4.292860206e-01 4.26 -2.503258948e-01 -3.425854780e-01 -4.065825269e-01 4.28 -2.491022412e-01 -3.298421491e-01 -3.846528720e-01 4.30 -2.471801017e-01 -3.175740552e-01 -3.635522370e-01 4.32 -2.446285788e-01 -3.057947582e-01 -3.433379866e-01 4.34 -2.415165214e-01 -2.945147950e-01 -3.240683763e-01 4.36 -2.379328806e-01 -2.837461961e-01 -3.058028180e-01 4.38 -2.340323095e-01 -2.735025237e-01 -2.885984759e-01 4.40 -2.301813867e-01 -2.637926402e-01 -2.725128337e-01 4.42 -2.263763023e-01 -2.545982298e-01 -2.575728780e-01 4.44 -2.224843067e-01 -2.458720429e-01 -2.437555880e-01 4.46 -2.184175187e-01 -2.375648754e-01 -2.310334116e-01 4.48 -2.141416460e-01 -2.296262557e-01 -2.193819674e-01 4.50 -2.096016810e-01 -2.220183129e-01 -2.087781975e-01 4.52 -2.047079000e-01 -2.147137757e-01 -1.991943420e-01 4.54 -1.993617728e-01 -2.076969823e-01 -1.906012502e-01 4.56 -1.934845415e-01 -2.009527184e-01 -1.829748238e-01 4.58 -1.870324242e-01 -1.944690218e-01 -1.762926954e-01 4.60 -1.799821183e-01 -1.881960330e-01 -1.705326415e-01 4.62 -1.722865197e-01 -1.820034947e-01 -1.656616355e-01 4.64 -1.638682606e-01 -1.759812368e-01 -1.616469572e-01 4.66 -1.546519802e-01 -1.704029465e-01 -1.584677445e-01 4.68 -1.446184757e-01 -1.655545861e-01 -1.561048993e-01 4.70 -1.337752850e-01 -1.616895890e-01 -1.545390176e-01 4.72 -1.221270977e-01 -1.589666980e-01 -1.537500419e-01 4.74 -1.097071056e-01 -1.574424715e-01 -1.536479993e-01 4.76 -9.662856082e-02 -1.570406439e-01 -1.540427381e-01 4.78 -8.316128485e-02 -1.574997768e-01 -1.548757699e-01 4.80 -6.978197112e-02 -1.584661220e-01 -1.561373913e-01 4.82 -5.714587456e-02 -1.596756001e-01 -1.578002488e-01 4.84 -4.596600559e-02 -1.609325591e-01 -1.598222224e-01 4.86 -3.681003433e-02 -1.620941144e-01 -1.621488862e-01 4.88 -2.991844281e-02 -1.630518756e-01 -1.647163907e-01 4.90 -2.516075814e-02 -1.637289701e-01 -1.674785092e-01 4.92 -2.213855550e-02 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