# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr # implementation = 2001--Lee-B-J--Fe-Cr--LAMMPS--ipr1 # composition = CrFe3 # 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 5.602661176e+02 nan nan 0.80 5.204170549e+02 nan nan 0.82 4.832532332e+02 nan nan 0.84 4.485996832e+02 5.707713515e+02 nan 0.86 4.162925458e+02 5.333291836e+02 5.541247696e+02 0.88 3.861783825e+02 4.982155639e+02 5.193236451e+02 0.90 3.581135270e+02 4.652902239e+02 4.865869587e+02 0.92 3.319634769e+02 4.344211537e+02 4.557965054e+02 0.94 3.076023223e+02 4.054841244e+02 4.268406754e+02 0.96 2.849122092e+02 3.783622382e+02 3.996140931e+02 0.98 2.637828358e+02 3.529455029e+02 3.740172765e+02 1.00 2.441109797e+02 3.291304323e+02 3.499563138e+02 1.02 2.258000541e+02 3.068196677e+02 3.273425584e+02 1.04 2.087596913e+02 2.859216227e+02 3.060923401e+02 1.06 1.929053516e+02 2.663501472e+02 2.861266912e+02 1.08 1.781579564e+02 2.480242108e+02 2.673710886e+02 1.10 1.644435441e+02 2.308676049e+02 2.497552087e+02 1.12 1.516929467e+02 2.148086611e+02 2.332126962e+02 1.14 1.398414872e+02 1.997799866e+02 2.176809451e+02 1.16 1.288286946e+02 1.857182139e+02 2.031008920e+02 1.18 1.185980379e+02 1.725637657e+02 1.894168200e+02 1.20 1.090966754e+02 1.602606326e+02 1.765761735e+02 1.22 1.002752203e+02 1.487561644e+02 1.645293834e+02 1.24 9.208752040e+01 1.380008724e+02 1.532297012e+02 1.26 8.449045215e+01 1.279482445e+02 1.426330425e+02 1.28 7.744372682e+01 1.185545693e+02 1.326978391e+02 1.30 7.090970920e+01 1.097787718e+02 1.233848986e+02 1.32 6.485324756e+01 1.015822576e+02 1.146572725e+02 1.34 5.924151420e+01 9.392876714e+01 1.064801307e+02 1.36 5.404385603e+01 8.678423702e+01 9.882064344e+01 1.38 4.923165454e+01 8.011667068e+01 9.164786927e+01 1.40 4.477819455e+01 7.389601579e+01 8.493264949e+01 1.42 4.065854120e+01 6.809404904e+01 7.864750813e+01 1.44 3.684942479e+01 6.268426758e+01 7.276655759e+01 1.46 3.332913275e+01 5.764178675e+01 6.726540929e+01 1.48 3.007740860e+01 5.294324385e+01 6.212108941e+01 1.50 2.707535715e+01 4.856670741e+01 5.731195913e+01 1.52 2.430535584e+01 4.449159185e+01 5.281763930e+01 1.54 2.175097161e+01 4.069857706e+01 4.861893930e+01 1.56 1.939688316e+01 3.716953272e+01 4.469778977e+01 1.58 1.722880806e+01 3.388744706e+01 4.103717912e+01 1.60 1.523343461e+01 3.083635976e+01 3.762109346e+01 1.62 1.339835795e+01 2.800129878e+01 3.443445995e+01 1.64 1.171202034e+01 2.536822097e+01 3.146309323e+01 1.66 1.016365525e+01 2.292395609e+01 2.869364485e+01 1.68 8.743235006e+00 2.065615418e+01 2.611355550e+01 1.70 7.441421871e+00 1.855323601e+01 2.371100988e+01 1.72 6.249522194e+00 1.660434644e+01 2.147489414e+01 1.74 5.159443582e+00 1.479931056e+01 1.939475559e+01 1.76 4.163654816e+00 1.312859245e+01 1.746076480e+01 1.78 3.255148363e+00 1.158325628e+01 1.566367968e+01 1.80 2.427405327e+00 1.015492983e+01 1.399481164e+01 1.82 1.674362666e+00 8.835770127e+00 1.244599368e+01 1.84 9.903825575e-01 7.618431109e+00 1.100955018e+01 1.86 3.702237457e-01 6.496033236e+00 9.678268444e+00 1.88 -1.909852245e-01 5.462134911e+00 8.445371868e+00 1.90 -6.977710325e-01 4.510705596e+00 7.304494551e+00 1.92 -1.154338962e+00 3.636100542e+00 6.249657394e+00 1.94 -1.564594741e+00 2.833037028e+00 5.275245528e+00 1.96 -1.932164959e+00 2.096572019e+00 4.375987018e+00 1.98 -2.260416115e+00 1.422081179e+00 3.546932786e+00 2.00 -2.552472430e+00 8.052391216e-01 2.783437656e+00 2.02 -2.811232466e+00 2.420008740e-01 2.081142495e+00 2.04 -3.039384648e+00 -2.714155645e-01 1.435957349e+00 2.06 -3.239421754e+00 -7.385455936e-01 8.440455672e-01 2.08 -3.413654437e+00 -1.162693408e+00 3.018088032e-01 2.10 -3.564223755e+00 -1.546946452e+00 -1.941271009e-01 2.12 -3.693110907e+00 -1.894189001e+00 -6.469254376e-01 2.14 -3.802152634e+00 -2.207114924e+00 -1.059551186e+00 2.16 -3.893056235e+00 -2.488239658e+00 -1.434782844e+00 2.18 -3.967390231e+00 -2.739911467e+00 -1.775223578e+00 2.20 -4.026609917e+00 -2.964322003e+00 -2.083311733e+00 2.22 -4.072060898e+00 -3.163516228e+00 -2.361330734e+00 2.24 -4.104986841e+00 -3.339401727e+00 -2.611418408e+00 2.26 -4.126536700e+00 -3.493757451e+00 -2.835575781e+00 2.28 -4.137771450e+00 -3.628241921e+00 -3.035675345e+00 2.30 -4.139670358e+00 -3.744400927e+00 -3.213468861e+00 2.32 -4.133136834e+00 -3.843674760e+00 -3.370594696e+00 2.34 -4.119003870e+00 -3.927404982e+00 -3.508584735e+00 2.36 -4.098039114e+00 -3.996840797e+00 -3.628870890e+00 2.38 -4.070949589e+00 -4.053145008e+00 -3.732791227e+00 2.40 -4.038386092e+00 -4.097399170e+00 -3.821595730e+00 2.42 -4.000947284e+00 -4.130588088e+00 -3.896451729e+00 2.44 -3.959183497e+00 -4.153591262e+00 -3.958449009e+00 2.46 -3.913600278e+00 -4.167420853e+00 -4.008604609e+00 2.48 -3.864661685e+00 -4.172860355e+00 -4.047867350e+00 2.50 -3.812793352e+00 -4.170621029e+00 -4.077122081e+00 2.52 -3.758385337e+00 -4.161399477e+00 -4.097193681e+00 2.54 -3.701794779e+00 -4.145842025e+00 -4.108850819e+00 2.56 -3.643348353e+00 -4.124548049e+00 -4.112809490e+00 2.58 -3.583344565e+00 -4.098073104e+00 -4.109736339e+00 2.60 -3.522055876e+00 -4.066931846e+00 -4.100251788e+00 2.62 -3.459730678e+00 -4.031600777e+00 -4.084932968e+00 2.64 -3.396595130e+00 -3.992520805e+00 -4.064316483e+00 2.66 -3.332854859e+00 -3.950099651e+00 -4.038901001e+00 2.68 -3.268696543e+00 -3.904714093e+00 -4.009149690e+00 2.70 -3.204289378e+00 -3.856712071e+00 -3.975492506e+00 2.72 -3.139786438e+00 -3.806414655e+00 -3.938328340e+00 2.74 -3.075325939e+00 -3.754117892e+00 -3.898027037e+00 2.76 -3.011032410e+00 -3.700094518e+00 -3.854931258e+00 2.78 -2.947017774e+00 -3.644595580e+00 -3.809090272e+00 2.80 -2.883382363e+00 -3.587851935e+00 -3.758388109e+00 2.82 -2.820215839e+00 -3.530075663e+00 -3.700831681e+00 2.84 -2.757598065e+00 -3.471461377e+00 -3.647653457e+00 2.86 -2.695599902e+00 -3.412187461e+00 -3.595139459e+00 2.88 -2.634283946e+00 -3.352417213e+00 -3.541410536e+00 2.90 -2.573705218e+00 -3.292299919e+00 -3.486662884e+00 2.92 -2.513911791e+00 -3.231971858e+00 -3.431077082e+00 2.94 -2.454945380e+00 -3.171557236e+00 -3.374819145e+00 2.96 -2.396841884e+00 -3.111169059e+00 -3.318041524e+00 2.98 -2.339631880e+00 -3.050909952e+00 -3.260884033e+00 3.00 -2.283341093e+00 -2.990872913e+00 -3.203474722e+00 3.02 -2.227990817e+00 -2.931142030e+00 -3.145930695e+00 3.04 -2.173598309e+00 -2.871793136e+00 -3.088358870e+00 3.06 -2.120177158e+00 -2.812894431e+00 -3.030856700e+00 3.08 -2.067737610e+00 -2.754507054e+00 -2.973512836e+00 3.10 -2.016286887e+00 -2.696685620e+00 -2.916407760e+00 3.12 -1.965829465e+00 -2.639478718e+00 -2.859614365e+00 3.14 -1.916367337e+00 -2.582929378e+00 -2.803198505e+00 3.16 -1.867900255e+00 -2.527075500e+00 -2.747219507e+00 3.18 -1.820425952e+00 -2.471950262e+00 -2.691730649e+00 3.20 -1.772536862e+00 -2.417582487e+00 -2.636779605e+00 3.22 -1.689365195e+00 -2.363996999e+00 -2.582408864e+00 3.24 -1.367923778e+00 -2.311214945e+00 -2.528656121e+00 3.26 -8.623118614e-01 -2.259254092e+00 -2.475554637e+00 3.28 -8.163407112e-01 -2.208129110e+00 -2.423133581e+00 3.30 -7.939873129e-01 -2.157851835e+00 -2.371418343e+00 3.32 -7.721948015e-01 -2.108431502e+00 -2.320430834e+00 3.34 -7.509529176e-01 -2.059874977e+00 -2.270189757e+00 3.36 -7.302513249e-01 -2.012186961e+00 -2.220710864e+00 3.38 -7.100796081e-01 -1.965369648e+00 -2.172007197e+00 3.40 -6.904272870e-01 -1.916034119e+00 -2.124089304e+00 3.42 -6.712838382e-01 -1.833224514e+00 -2.076965454e+00 3.44 -6.526387181e-01 -1.661378512e+00 -2.030641821e+00 3.46 -6.344813858e-01 -1.441569974e+00 -1.985122669e+00 3.48 -6.168013239e-01 -1.396458883e+00 -1.940410515e+00 3.50 -5.993546067e-01 -1.363462986e+00 -1.896506283e+00 3.52 -5.707591803e-01 -1.331144103e+00 -1.853409450e+00 3.54 -4.867027007e-01 -1.299495642e+00 -1.811118174e+00 3.56 -6.193210764e-01 -1.268510425e+00 -1.769629423e+00 3.58 -4.402279013e-01 -1.238180763e+00 -1.728939087e+00 3.60 -4.301563094e-01 -1.208498509e+00 -1.689042080e+00 3.62 -4.202891646e-01 -1.179455126e+00 -1.649932444e+00 3.64 -4.106237425e-01 -1.151041730e+00 -1.611603437e+00 3.66 -4.011572473e-01 -1.123249145e+00 -1.574047616e+00 3.68 -3.918868228e-01 -1.096067945e+00 -1.537256914e+00 3.70 -3.828095623e-01 -1.069488497e+00 -1.501222716e+00 3.72 -3.739225173e-01 -1.043500994e+00 -1.465935919e+00 3.74 -3.652227067e-01 -1.018095495e+00 -1.431386996e+00 3.76 -3.567071238e-01 -9.932619521e-01 -1.397566051e+00 3.78 -3.483727437e-01 -9.689902427e-01 -1.364462873e+00 3.80 -3.402165295e-01 -9.452701922e-01 -1.332066978e+00 3.82 -3.322354386e-01 -9.220915995e-01 -1.300367658e+00 3.84 -3.244264278e-01 -8.994442586e-01 -1.269354017e+00 3.86 -3.167864579e-01 -8.773179774e-01 -1.239015010e+00 3.88 -3.093124989e-01 -8.557025959e-01 -1.209339474e+00 3.90 -3.020015334e-01 -8.345880019e-01 -1.180316162e+00 3.92 -2.940978365e-01 -8.117451728e-01 -1.148826454e+00 3.94 -2.761421299e-01 -7.594114940e-01 -1.075938079e+00 3.96 -2.246067266e-01 -6.100535705e-01 -8.664940716e-01 3.98 -1.154035691e-01 -3.028891193e-01 -4.328223346e-01 4.00 -4.458906194e-23 -8.080059863e-23 -1.114406693e-22 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 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