# 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 = FeNi3 # 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 3.190735015e+04 nan nan 0.92 2.904482762e+04 nan nan 0.94 2.644753770e+04 nan nan 0.96 2.408704252e+04 nan nan 0.98 2.193953826e+04 nan nan 1.00 1.998324875e+04 2.946821386e+04 3.325612182e+04 1.02 1.819725930e+04 2.703346450e+04 3.057393626e+04 1.04 1.656338771e+04 2.480320087e+04 2.811388086e+04 1.06 1.506686426e+04 2.276144251e+04 2.585530638e+04 1.08 1.369402587e+04 2.088963112e+04 2.377996749e+04 1.10 1.243301682e+04 1.916917463e+04 2.187191441e+04 1.12 1.127333253e+04 1.758564518e+04 2.011829023e+04 1.14 1.020640906e+04 1.612689340e+04 1.850424093e+04 1.16 9.226767417e+03 1.478196814e+04 1.701418962e+04 1.18 8.328649280e+03 1.354129209e+04 1.563553628e+04 1.20 7.502365752e+03 1.239581414e+04 1.435948383e+04 1.22 6.739177963e+03 1.133602454e+04 1.318010597e+04 1.24 6.033519599e+03 1.035429095e+04 1.209037280e+04 1.26 5.380889832e+03 9.443791487e+03 1.108130902e+04 1.28 4.776494509e+03 8.598336985e+03 1.014511127e+04 1.30 4.215914075e+03 7.812455221e+03 9.275530588e+03 1.32 3.695663558e+03 7.081269781e+03 8.467017445e+03 1.34 3.212814356e+03 6.401230698e+03 7.714811792e+03 1.36 2.765194976e+03 5.770312761e+03 7.014649523e+03 1.38 2.350722081e+03 5.185986808e+03 6.362539566e+03 1.40 1.966479748e+03 4.643218499e+03 5.754473064e+03 1.42 1.609724765e+03 4.137290447e+03 5.187065204e+03 1.44 1.278313467e+03 3.665243660e+03 4.657349766e+03 1.46 9.823153791e+02 3.224549526e+03 4.162780951e+03 1.48 7.530883602e+02 2.812847469e+03 3.700739638e+03 1.50 5.776962936e+02 2.428273100e+03 3.268542454e+03 1.52 4.433607183e+02 2.069022307e+03 2.864194537e+03 1.54 3.402728102e+02 1.733188644e+03 2.485795345e+03 1.56 2.610549457e+02 1.418921869e+03 2.131638902e+03 1.58 2.001256862e+02 1.125308989e+03 1.800506553e+03 1.60 1.532302593e+02 8.801462138e+02 1.490776267e+03 1.62 1.171314589e+02 6.886556750e+02 1.200508603e+03 1.64 8.933880710e+01 5.388780025e+02 9.457926603e+02 1.66 6.791997961e+01 4.217560767e+02 7.450922602e+02 1.68 5.140764420e+01 3.302019195e+02 5.869712892e+02 1.70 3.867410928e+01 2.585249721e+02 4.623050280e+02 1.72 2.884311713e+01 2.022730398e+02 3.640188495e+02 1.74 2.124388833e+01 1.580462099e+02 2.865029990e+02 1.76 1.536621533e+01 1.232426568e+02 2.252827413e+02 1.78 1.081820426e+01 9.584919139e+01 1.768636268e+02 1.80 7.295490725e+00 7.429890537e+01 1.385559460e+02 1.82 4.565826391e+00 5.736665337e+01 1.082723659e+02 1.84 2.453235732e+00 4.407262130e+01 8.434299474e+01 1.86 8.228702548e-01 3.363497864e+01 6.543534354e+01 1.88 -4.293292633e-01 2.544499129e+01 5.051919620e+01 1.90 -1.385318352e+00 1.902769941e+01 3.879865244e+01 1.92 -2.110868101e+00 1.400743009e+01 2.963566339e+01 1.94 -2.659722416e+00 1.008407145e+01 2.249160610e+01 1.96 -3.074634961e+00 7.017733873e+00 1.691235827e+01 1.98 -3.388630535e+00 4.617448388e+00 1.253679974e+01 2.00 -3.626636216e+00 2.730630559e+00 9.088446378e+00 2.02 -3.807177275e+00 1.237723343e+00 6.356379560e+00 2.04 -3.942740688e+00 5.200466809e-02 4.188922463e+00 2.06 -4.042960617e+00 -8.922950935e-01 2.469558566e+00 2.08 -4.115567521e+00 -1.645891897e+00 1.103643246e+00 2.10 -4.166608971e+00 -2.248007232e+00 1.492210502e-02 2.12 -4.200768260e+00 -2.729241979e+00 -8.561249767e-01 2.14 -4.220784790e+00 -3.113577619e+00 -1.555597589e+00 2.16 -4.228598075e+00 -3.419649572e+00 -2.119286384e+00 2.18 -4.226511486e+00 -3.662083028e+00 -2.575702785e+00 2.20 -4.217256149e+00 -3.852715456e+00 -2.947690047e+00 2.22 -4.203394933e+00 -4.000836104e+00 -3.252681036e+00 2.24 -4.186319397e+00 -4.113663429e+00 -3.504005494e+00 2.26 -4.166064658e+00 -4.196790973e+00 -3.711901233e+00 2.28 -4.142244101e+00 -4.254822623e+00 -3.884202782e+00 2.30 -4.114730036e+00 -4.292303763e+00 -4.027060936e+00 2.32 -4.084149291e+00 -4.314294649e+00 -4.145198986e+00 2.34 -4.051658171e+00 -4.326160908e+00 -4.242229496e+00 2.36 -4.017585624e+00 -4.332553592e+00 -4.320978328e+00 2.38 -3.982068521e+00 -4.335901050e+00 -4.383745717e+00 2.40 -3.945521193e+00 -4.336309472e+00 -4.432302340e+00 2.42 -3.908476929e+00 -4.333153325e+00 -4.468541873e+00 2.44 -3.871375421e+00 -4.325912221e+00 -4.494180874e+00 2.46 -3.834248193e+00 -4.314574764e+00 -4.510286117e+00 2.48 -3.796779592e+00 -4.299436957e+00 -4.517332053e+00 2.50 -3.758672419e+00 -4.280534936e+00 -4.515672807e+00 2.52 -3.719712160e+00 -4.257815847e+00 -4.505753022e+00 2.54 -3.679666118e+00 -4.231356769e+00 -4.488036080e+00 2.56 -3.638292583e+00 -4.201282384e+00 -4.462921115e+00 2.58 -3.595367527e+00 -4.167741120e+00 -4.430790570e+00 2.60 -3.550681422e+00 -4.130918550e+00 -4.392034989e+00 2.62 -3.504046496e+00 -4.090949287e+00 -4.347064410e+00 2.64 -3.455365406e+00 -4.047947122e+00 -4.296353197e+00 2.66 -3.404680118e+00 -4.002111403e+00 -4.240777058e+00 2.68 -3.352139964e+00 -3.953718681e+00 -4.181632937e+00 2.70 -3.297973816e+00 -3.903065966e+00 -4.120496513e+00 2.72 -3.242465820e+00 -3.850484151e+00 -4.058909225e+00 2.74 -3.185844719e+00 -3.796192994e+00 -3.997819197e+00 2.76 -3.128206274e+00 -3.740220633e+00 -3.937362082e+00 2.78 -3.069509316e+00 -3.682757758e+00 -3.877367907e+00 2.80 -3.009682037e+00 -3.624228550e+00 -3.817768720e+00 2.82 -2.948692670e+00 -3.565251723e+00 -3.758733954e+00 2.84 -2.886636383e+00 -3.506526805e+00 -3.700564983e+00 2.86 -2.823786469e+00 -3.448607156e+00 -3.643612451e+00 2.88 -2.760493828e+00 -3.391539266e+00 -3.587878070e+00 2.90 -2.697230439e+00 -3.335112451e+00 -3.533192634e+00 2.92 -2.634397210e+00 -3.279160759e+00 -3.479395155e+00 2.94 -2.572082711e+00 -3.223615498e+00 -3.426331914e+00 2.96 -2.510117042e+00 -3.168373212e+00 -3.373854053e+00 2.98 -2.448313187e+00 -3.113295545e+00 -3.321814758e+00 3.00 -2.386615089e+00 -3.058311349e+00 -3.270063391e+00 3.02 -2.325032925e+00 -3.003410364e+00 -3.218418717e+00 3.04 -2.263505683e+00 -2.948595216e+00 -3.166683329e+00 3.06 -2.201934197e+00 -2.893874744e+00 -3.114739729e+00 3.08 -2.140208552e+00 -2.839251200e+00 -3.062636374e+00 3.10 -2.078346960e+00 -2.784683894e+00 -3.010497723e+00 3.12 -2.016454804e+00 -2.730090020e+00 -2.958545650e+00 3.14 -1.954636108e+00 -2.675374604e+00 -2.907074313e+00 3.16 -1.892982093e+00 -2.620430570e+00 -2.856260989e+00 3.18 -1.831565242e+00 -2.565139236e+00 -2.806047221e+00 3.20 -1.770430176e+00 -2.509377332e+00 -2.756229322e+00 3.22 -1.709598327e+00 -2.453053172e+00 -2.706645589e+00 3.24 -1.649066023e+00 -2.396164741e+00 -2.657249297e+00 3.26 -1.588797057e+00 -2.338895735e+00 -2.608028152e+00 3.28 -1.528729340e+00 -2.281613749e+00 -2.558921357e+00 3.30 -1.468797467e+00 -2.224859594e+00 -2.509863034e+00 3.32 -1.408982096e+00 -2.169205777e+00 -2.460787348e+00 3.34 -1.349396949e+00 -2.115115182e+00 -2.411628145e+00 3.36 -1.290411797e+00 -2.062736777e+00 -2.362318540e+00 3.38 -1.232775868e+00 -2.011880392e+00 -2.312790454e+00 3.40 -1.177641066e+00 -1.962182149e+00 -2.262974059e+00 3.42 -1.126270598e+00 -1.913287107e+00 -2.212797117e+00 3.44 -1.079748096e+00 -1.864943760e+00 -2.162189345e+00 3.46 -1.038668671e+00 -1.817029074e+00 -2.111163053e+00 3.48 -1.002924544e+00 -1.769502477e+00 -2.059797189e+00 3.50 -9.718254335e-01 -1.722358092e+00 -2.008168269e+00 3.52 -9.444141946e-01 -1.675588635e+00 -1.956347316e+00 3.54 -9.197554457e-01 -1.629178204e+00 -1.904394308e+00 3.56 -8.971058074e-01 -1.583094740e+00 -1.852346984e+00 3.58 -8.759705887e-01 -1.537284632e+00 -1.800213122e+00 3.60 -8.560936239e-01 -1.491681146e+00 -1.747979080e+00 3.62 -8.373213369e-01 -1.446242761e+00 -1.695608041e+00 3.64 -8.195081269e-01 -1.400941841e+00 -1.643038742e+00 3.66 -8.025063063e-01 -1.355735437e+00 -1.590187950e+00 3.68 -7.861713456e-01 -1.310568212e+00 -1.536960388e+00 3.70 -7.703555699e-01 -1.265384038e+00 -1.483271573e+00 3.72 -7.549228060e-01 -1.220167883e+00 -1.429090237e+00 3.74 -7.398236478e-01 -1.174997949e+00 -1.374516722e+00 3.76 -7.250499695e-01 -1.130110276e+00 -1.319886025e+00 3.78 -7.105974246e-01 -1.085957870e+00 -1.265831041e+00 3.80 -6.964627769e-01 -1.043218119e+00 -1.213300849e+00 3.82 -6.826357503e-01 -1.002653979e+00 -1.163373428e+00 3.84 -6.691114424e-01 -9.649778570e-01 -1.117065654e+00 3.86 -6.558897439e-01 -9.306842055e-01 -1.075078593e+00 3.88 -6.429637176e-01 -8.999047854e-01 -1.037576052e+00 3.90 -6.303194829e-01 -8.724026741e-01 -1.004192671e+00 3.92 -6.179554857e-01 -8.476881476e-01 -9.742338904e-01 3.94 -6.058693741e-01 -8.251766412e-01 -9.469239159e-01 3.96 -5.940586314e-01 -8.043294494e-01 -9.215823387e-01 3.98 -5.824968165e-01 -7.847272959e-01 -8.977059805e-01 4.00 -5.711769779e-01 -7.660897795e-01 -8.749618695e-01 4.02 -5.600983723e-01 -7.482768667e-01 -8.531782998e-01 4.04 -5.492643922e-01 -7.312171291e-01 -8.322647940e-01 4.06 -5.386684868e-01 -7.148405006e-01 -8.121370708e-01 4.08 -5.282653765e-01 -6.990806114e-01 -7.927132941e-01 4.10 -5.177982183e-01 -6.838728237e-01 -7.739083186e-01 4.12 -5.073225081e-01 -6.691511536e-01 -7.556395406e-01 4.14 -4.969460223e-01 -6.548437175e-01 -7.378255167e-01 4.16 -4.867439240e-01 -6.408915774e-01 -7.203915430e-01 4.18 -4.767638482e-01 -6.272815159e-01 -7.033316251e-01 4.20 -4.670231718e-01 -6.140197943e-01 -6.866678435e-01 4.22 -4.574402529e-01 -6.011015492e-01 -6.704172630e-01 4.24 -4.480861900e-01 -5.885144033e-01 -6.545944497e-01 4.26 -4.391392475e-01 -5.762555686e-01 -6.392053799e-01 4.28 -4.302144773e-01 -5.643200298e-01 -6.242515024e-01 4.30 -4.208769488e-01 -5.526981501e-01 -6.097268249e-01 4.32 -4.107195439e-01 -5.413816064e-01 -5.956262215e-01 4.34 -3.993764492e-01 -5.303021235e-01 -5.819504538e-01 4.36 -3.865660002e-01 -5.193452808e-01 -5.687024945e-01 4.38 -3.722647395e-01 -5.085784635e-01 -5.558869681e-01 4.40 -3.566549042e-01 -4.980547552e-01 -5.434881939e-01 4.42 -3.403267531e-01 -4.878124803e-01 -5.314973140e-01 4.44 -3.241111712e-01 -4.778800626e-01 -5.199226182e-01 4.46 -3.089472532e-01 -4.682671778e-01 -5.087727508e-01 4.48 -2.953941402e-01 -4.589699631e-01 -4.980534623e-01 4.50 -2.833440440e-01 -4.500095427e-01 -4.877693593e-01 4.52 -2.723394297e-01 -4.414635343e-01 -4.778630891e-01 4.54 -2.618814849e-01 -4.330560730e-01 -4.681616105e-01 4.56 -2.516000024e-01 -4.245652841e-01 -4.587516299e-01 4.58 -2.413013296e-01 -4.157172258e-01 -4.497125401e-01 4.60 -2.309246392e-01 -4.063301906e-01 -4.411019266e-01 4.62 -2.204105726e-01 -3.963442912e-01 -4.329655014e-01 4.64 -2.096961420e-01 -3.857779070e-01 -4.253339726e-01 4.66 -1.987747586e-01 -3.747801420e-01 -4.182255939e-01 4.68 -1.876226558e-01 -3.636590291e-01 -4.116483260e-01 4.70 -1.762035767e-01 -3.528544469e-01 -4.056300724e-01 4.72 -1.644836690e-01 -3.428654553e-01 -4.002130946e-01 4.74 -1.524570461e-01 -3.338299172e-01 -3.952196844e-01 4.76 -1.401837833e-01 -3.256915268e-01 -3.904869637e-01 4.78 -1.278345625e-01 -3.182416723e-01 -3.858861134e-01 4.80 -1.157214041e-01 -3.112083557e-01 -3.813163282e-01 4.82 -1.042798617e-01 -3.043459467e-01 -3.766996672e-01 4.84 -9.397730006e-02 -2.974818812e-01 -3.719766689e-01 4.86 -8.517051272e-02 -2.905291933e-01 -3.671026117e-01 4.88 -7.799018391e-02 -2.834643098e-01 -3.620621079e-01 4.90 -7.232201463e-02 -2.762784385e-01 -3.568741661e-01 4.92 -6.788222316e-02 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