# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Olsson-P-et-al--Fe-Cr-Ni # implementation = 2017--Bonny-G--Fe-Cr-Ni--LAMMPS--ipr1 # composition = Fe3Ni # 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 2024-01-04 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 1.046358915e+03 nan nan 0.88 9.534592184e+02 nan nan 0.90 8.695379325e+02 nan nan 0.92 7.936839084e+02 nan nan 0.94 7.250961907e+02 nan nan 0.96 6.630684134e+02 9.489673064e+02 1.065405752e+03 0.98 6.069183707e+02 8.721104397e+02 9.806372324e+02 1.00 5.560275588e+02 8.023449849e+02 9.038525097e+02 1.02 5.097020618e+02 7.387526970e+02 8.338243368e+02 1.04 4.673881230e+02 6.805899292e+02 7.695209586e+02 1.06 4.287265133e+02 6.273942431e+02 7.104168472e+02 1.08 3.933719950e+02 5.786998413e+02 6.559692812e+02 1.10 3.609359085e+02 5.341411317e+02 6.059151238e+02 1.12 3.311796385e+02 4.933381944e+02 5.599166757e+02 1.14 3.038866508e+02 4.559313340e+02 5.176412136e+02 1.16 2.788450953e+02 4.215847760e+02 4.787498131e+02 1.18 2.558687166e+02 3.899758251e+02 4.428562915e+02 1.20 2.347972506e+02 3.608040037e+02 4.097166163e+02 1.22 2.154533325e+02 3.337967100e+02 3.791400347e+02 1.24 1.976628632e+02 3.087357571e+02 3.509368462e+02 1.26 1.812691994e+02 2.854207643e+02 3.249156183e+02 1.28 1.661298999e+02 2.637293210e+02 3.008942526e+02 1.30 1.521213385e+02 2.435564423e+02 2.786894458e+02 1.32 1.391529035e+02 2.248104450e+02 2.581101372e+02 1.34 1.271453882e+02 2.073990371e+02 2.389795959e+02 1.36 1.160304423e+02 1.912332027e+02 2.211754406e+02 1.38 1.057365125e+02 1.762174137e+02 2.046086187e+02 1.40 9.619350636e+01 1.622575353e+02 1.891902677e+02 1.42 8.734239937e+01 1.492636609e+02 1.748403370e+02 1.44 7.913717454e+01 1.371670841e+02 1.614659744e+02 1.46 7.153700010e+01 1.259132776e+02 1.489979611e+02 1.48 6.450125791e+01 1.154485090e+02 1.373745865e+02 1.50 5.799181162e+01 1.057224617e+02 1.265370577e+02 1.52 5.197618376e+01 9.668940675e+01 1.164360774e+02 1.54 4.642439359e+01 8.830370179e+01 1.070250612e+02 1.56 4.130793052e+01 8.052195346e+01 9.826098114e+01 1.58 3.658743200e+01 7.330361068e+01 9.010028022e+01 1.60 3.223479148e+01 6.660760324e+01 8.249497952e+01 1.62 2.823020067e+01 6.039502394e+01 7.540080776e+01 1.64 2.456013062e+01 5.463087405e+01 6.877804532e+01 1.66 2.120656060e+01 4.928286925e+01 6.259492162e+01 1.68 1.814534055e+01 4.432192761e+01 5.682596134e+01 1.70 1.535980047e+01 3.971935847e+01 5.144717116e+01 1.72 1.283436810e+01 3.544269887e+01 4.643655322e+01 1.74 1.055427701e+01 3.146720297e+01 4.177625324e+01 1.76 8.505118242e+00 2.776576133e+01 3.744684722e+01 1.78 6.673175412e+00 2.433313896e+01 3.341829515e+01 1.80 5.047910374e+00 2.118416096e+01 2.967276659e+01 1.82 3.618459094e+00 1.830778822e+01 2.619454293e+01 1.84 2.369617780e+00 1.569144639e+01 2.298796660e+01 1.86 1.285357127e+00 1.332317864e+01 2.004724583e+01 1.88 3.496625369e-01 1.119019820e+01 1.735357944e+01 1.90 -4.530201445e-01 9.279143532e+00 1.488920577e+01 1.92 -1.135779300e+00 7.576039169e+00 1.263893108e+01 1.94 -1.710587050e+00 6.065450536e+00 1.059099274e+01 1.96 -2.188698914e+00 4.730304454e+00 8.735226380e+00 1.98 -2.580940371e+00 3.552295164e+00 7.061863419e+00 2.00 -2.897858478e+00 2.513118487e+00 5.561395057e+00 2.02 -3.153825980e+00 1.589932130e+00 4.213942806e+00 2.04 -3.362765624e+00 7.652474060e-01 3.002153697e+00 2.06 -3.535592885e+00 3.138962287e-02 1.920224635e+00 2.08 -3.681782791e+00 -6.187349741e-01 9.619999042e-01 2.10 -3.805381697e+00 -1.191787916e+00 1.206663957e-01 2.12 -3.909334138e+00 -1.693535320e+00 -6.109597887e-01 2.14 -3.996154327e+00 -2.129081792e+00 -1.239811103e+00 2.16 -4.067215500e+00 -2.503281774e+00 -1.773221497e+00 2.18 -4.123270801e+00 -2.820924800e+00 -2.219159344e+00 2.20 -4.164834665e+00 -3.087019061e+00 -2.585565619e+00 2.22 -4.192504555e+00 -3.306796308e+00 -2.880924713e+00 2.24 -4.207682173e+00 -3.486389145e+00 -3.115883581e+00 2.26 -4.211965991e+00 -3.632086343e+00 -3.301492907e+00 2.28 -4.206643914e+00 -3.749927136e+00 -3.448616194e+00 2.30 -4.192817246e+00 -3.846141570e+00 -3.567929217e+00 2.32 -4.171334241e+00 -3.926355660e+00 -3.668664889e+00 2.34 -4.142626038e+00 -3.992689128e+00 -3.754765079e+00 2.36 -4.106959001e+00 -4.046320689e+00 -3.828449057e+00 2.38 -4.064459049e+00 -4.088398337e+00 -3.891368756e+00 2.40 -4.015245571e+00 -4.119918203e+00 -3.945045804e+00 2.42 -3.959468302e+00 -4.141732607e+00 -3.990803441e+00 2.44 -3.897273055e+00 -4.154460183e+00 -4.029517798e+00 2.46 -3.828865593e+00 -4.158598848e+00 -4.061589409e+00 2.48 -3.754796165e+00 -4.154641151e+00 -4.087036365e+00 2.50 -3.675931738e+00 -4.143104776e+00 -4.105801299e+00 2.52 -3.593211012e+00 -4.124550195e+00 -4.117915425e+00 2.54 -3.507730195e+00 -4.099789681e+00 -4.123838667e+00 2.56 -3.420643838e+00 -4.069652902e+00 -4.124127226e+00 2.58 -3.333061669e+00 -4.034823940e+00 -4.119323790e+00 2.60 -3.246013462e+00 -3.995801755e+00 -4.109957416e+00 2.62 -3.160421208e+00 -3.952960866e+00 -4.096391266e+00 2.64 -3.077050810e+00 -3.906491088e+00 -4.078460481e+00 2.66 -2.996421067e+00 -3.856568837e+00 -4.056008400e+00 2.68 -2.918809023e+00 -3.803426536e+00 -4.028899054e+00 2.70 -2.844491457e+00 -3.747347682e+00 -3.997022909e+00 2.72 -2.773545185e+00 -3.688681618e+00 -3.960345517e+00 2.74 -2.705715966e+00 -3.627911678e+00 -3.919067187e+00 2.76 -2.640737534e+00 -3.565549030e+00 -3.873514475e+00 2.78 -2.578356944e+00 -3.502080836e+00 -3.824060709e+00 2.80 -2.518333985e+00 -3.437951497e+00 -3.771117457e+00 2.82 -2.460435274e+00 -3.373521390e+00 -3.715106259e+00 2.84 -2.404417954e+00 -3.309029272e+00 -3.656422520e+00 2.86 -2.350049036e+00 -3.244693294e+00 -3.595478812e+00 2.88 -2.297111615e+00 -3.180674874e+00 -3.532666861e+00 2.90 -2.245395958e+00 -3.116962435e+00 -3.468333863e+00 2.92 -2.194696861e+00 -3.053548354e+00 -3.402761379e+00 2.94 -2.144810704e+00 -2.990440733e+00 -3.336184563e+00 2.96 -2.095531288e+00 -2.927627232e+00 -3.268794209e+00 2.98 -2.046646165e+00 -2.864947544e+00 -3.200552218e+00 3.00 -1.997933295e+00 -2.802200751e+00 -3.131327506e+00 3.02 -1.949168327e+00 -2.739230718e+00 -3.061027017e+00 3.04 -1.900200137e+00 -2.676030665e+00 -2.989779485e+00 3.06 -1.851062281e+00 -2.612637947e+00 -2.917779093e+00 3.08 -1.801833273e+00 -2.549098690e+00 -2.845234426e+00 3.10 -1.752583836e+00 -2.485467328e+00 -2.772373140e+00 3.12 -1.703377315e+00 -2.421812345e+00 -2.699435916e+00 3.14 -1.654270127e+00 -2.358250460e+00 -2.626673755e+00 3.16 -1.605312183e+00 -2.294921607e+00 -2.554346844e+00 3.18 -1.556547283e+00 -2.231971331e+00 -2.482723246e+00 3.20 -1.508013426e+00 -2.169545765e+00 -2.412077431e+00 3.22 -1.459751085e+00 -2.107793148e+00 -2.342688440e+00 3.24 -1.411865843e+00 -2.046922428e+00 -2.274837417e+00 3.26 -1.364494399e+00 -1.987163603e+00 -2.208806248e+00 3.28 -1.317768260e+00 -1.928736416e+00 -2.144875374e+00 3.30 -1.271813235e+00 -1.871851177e+00 -2.083320490e+00 3.32 -1.226733265e+00 -1.816669436e+00 -2.024346036e+00 3.34 -1.182562440e+00 -1.763178119e+00 -1.967893629e+00 3.36 -1.139311951e+00 -1.711316752e+00 -1.913837612e+00 3.38 -1.096985253e+00 -1.661020135e+00 -1.862041172e+00 3.40 -1.055577098e+00 -1.612218725e+00 -1.812355503e+00 3.42 -1.015072367e+00 -1.564838991e+00 -1.764625349e+00 3.44 -9.754479196e-01 -1.518803708e+00 -1.718690194e+00 3.46 -9.366738567e-01 -1.474032205e+00 -1.674384854e+00 3.48 -8.987795008e-01 -1.430440527e+00 -1.631540129e+00 3.50 -8.617034297e-01 -1.387941528e+00 -1.589983504e+00 3.52 -8.253634574e-01 -1.346444879e+00 -1.549539856e+00 3.54 -7.902688117e-01 -1.305856978e+00 -1.510032189e+00 3.56 -7.560684964e-01 -1.266080761e+00 -1.471282357e+00 3.58 -7.218579211e-01 -1.227015419e+00 -1.433111786e+00 3.60 -6.880733873e-01 -1.188561305e+00 -1.395350184e+00 3.62 -6.553988010e-01 -1.150649483e+00 -1.357881371e+00 3.64 -6.239718141e-01 -1.113220077e+00 -1.320612525e+00 3.66 -5.940025923e-01 -1.076213640e+00 -1.283453255e+00 3.68 -5.654192776e-01 -1.039580453e+00 -1.246315906e+00 3.70 -5.380437050e-01 -1.003259327e+00 -1.209114508e+00 3.72 -5.116884700e-01 -9.672034275e-01 -1.171789019e+00 3.74 -4.862000176e-01 -9.314331354e-01 -1.134380025e+00 3.76 -4.614394880e-01 -8.959868988e-01 -1.096954369e+00 3.78 -4.373169904e-01 -8.609028732e-01 -1.059581458e+00 3.80 -4.138466180e-01 -8.262260474e-01 -1.022332869e+00 3.82 -3.910324040e-01 -7.919844767e-01 -9.852817329e-01 3.84 -3.688730371e-01 -7.582459559e-01 -9.485021178e-01 3.86 -3.473700825e-01 -7.250585146e-01 -9.120695691e-01 3.88 -3.265348543e-01 -6.923456075e-01 -8.760527689e-01 3.90 -3.063818454e-01 -6.602833799e-01 -8.405792250e-01 3.92 -2.869176967e-01 -6.291649106e-01 -8.055736888e-01 3.94 -2.681632386e-01 -5.988552175e-01 -7.712540844e-01 3.96 -2.501219079e-01 -5.689375867e-01 -7.379799073e-01 3.98 -2.326862222e-01 -5.392549234e-01 -7.055040435e-01 4.00 -2.157503227e-01 -5.101556321e-01 -6.731699559e-01 4.02 -2.003387974e-01 -4.827379830e-01 -6.413206016e-01 4.04 -1.871952215e-01 -4.571595001e-01 -6.106132845e-01 4.06 -1.749982592e-01 -4.314083618e-01 -5.811710018e-01 4.08 -1.618488671e-01 -4.051164989e-01 -5.532304011e-01 4.10 -1.471968366e-01 -3.795391795e-01 -5.268443657e-01 4.12 -1.311951632e-01 -3.560431047e-01 -5.019267294e-01 4.14 -1.145766281e-01 -3.349270427e-01 -4.783396369e-01 4.16 -9.862227062e-02 -3.159760551e-01 -4.559275258e-01 4.18 -8.399839773e-02 -2.987843174e-01 -4.345245330e-01 4.20 -7.091370170e-02 -2.828946723e-01 -4.139513550e-01 4.22 -5.934522786e-02 -2.679122933e-01 -3.940468715e-01 4.24 -4.926755471e-02 -2.537157539e-01 -3.747901267e-01 4.26 -4.061187366e-02 -2.402467797e-01 -3.561786049e-01 4.28 -3.326542363e-02 -2.274463606e-01 -3.381993854e-01 4.30 -2.709434220e-02 -2.152633768e-01 -3.208426322e-01 4.32 -2.195826001e-02 -2.036487991e-01 -3.040934172e-01 4.34 -1.771918196e-02 -1.925610304e-01 -2.879404386e-01 4.36 -1.424739963e-02 -1.819661345e-01 -2.723770289e-01 4.38 -1.142783949e-02 -1.718167926e-01 -2.573701095e-01 4.40 -9.162106090e-03 -1.621063794e-01 -2.429416535e-01 4.42 -7.362376576e-03 -1.527161856e-01 -2.289397117e-01 4.44 -5.950308057e-03 -1.435599637e-01 -2.152552985e-01 4.46 -4.856317863e-03 -1.349424584e-01 -2.023601703e-01 4.48 -4.018897434e-03 -1.270640740e-01 -1.905637578e-01 4.50 -3.384046795e-03 -1.201647549e-01 -1.802294193e-01 4.52 -2.904861258e-03 -1.137394592e-01 -1.706008598e-01 4.54 -2.541268148e-03 -1.070987191e-01 -1.606450468e-01 4.56 -2.259892733e-03 -9.988832792e-02 -1.498318387e-01 4.58 -2.034024693e-03 -9.198797190e-02 -1.379819340e-01 4.60 -1.843655478e-03 -8.341639729e-02 -1.251245959e-01 4.62 -1.675560285e-03 -7.434255981e-02 -1.115138397e-01 4.64 -1.523238723e-03 -6.528228120e-02 -9.792342180e-02 4.66 -1.384284741e-03 -5.661402043e-02 -8.492103064e-02 4.68 -1.256773038e-03 -4.856415720e-02 -7.284623581e-02 4.70 -1.138778401e-03 -4.125121687e-02 -6.187682530e-02 4.72 -1.028654312e-03 -3.471996195e-02 -5.207994293e-02 4.74 -9.258690173e-04 -2.896837552e-02 -4.345256328e-02 4.76 -8.301694546e-04 -2.396347408e-02 -3.594521112e-02 4.78 -7.413025623e-04 -1.965343506e-02 -2.948015259e-02 4.80 -6.590152786e-04 -1.597654179e-02 -2.396481268e-02 4.82 -5.830545415e-04 -1.286719974e-02 -1.930079961e-02 4.84 -5.131672892e-04 -1.025981231e-02 -1.538971846e-02 4.86 -4.491004599e-04 -8.091129828e-03 -1.213669474e-02 4.88 -3.906009917e-04 -6.301812501e-03 -9.452718752e-03 4.90 -3.374158226e-04 -4.839889492e-03 -7.259834238e-03 4.92 -2.892918909e-04 -3.659794202e-03 -5.489691303e-03 4.94 -2.459761347e-04 -2.720266097e-03 -4.080399145e-03 4.96 -2.072154921e-04 -1.984082524e-03 -2.976123785e-03 4.98 -1.727569012e-04 -1.417781694e-03 -2.126672542e-03 5.00 -1.423473002e-04 -9.913952994e-04 -1.487092949e-03 5.02 -1.157336272e-04 -6.782195323e-04 -1.017329298e-03 5.04 -9.266282029e-05 -4.546370976e-04 -6.819556464e-04 5.06 -7.288181769e-05 -2.999921240e-04 -4.499881861e-04 5.08 -5.613755749e-05 -1.965134610e-04 -2.947701915e-04 5.10 -4.217697783e-05 -1.292784486e-04 -1.939176729e-04 5.12 -3.074701684e-05 -8.620800674e-05 -1.293120101e-04 5.14 -2.159461265e-05 -5.808408044e-05 -8.712612066e-05 5.16 -1.446670340e-05 -3.858157736e-05 -5.787236604e-05 5.18 -9.110227211e-06 -2.429393923e-05 -3.644090884e-05 5.20 -5.272122229e-06 -1.405899261e-05 -2.108848891e-05 5.22 -2.699326581e-06 -7.198204216e-06 -1.079730632e-05 5.24 -1.138778401e-06 -3.036742404e-06 -4.555113606e-06 5.26 -3.374158227e-07 -8.997755272e-07 -1.349663291e-06 5.28 -4.217697785e-08 -1.124719409e-07 -1.687079114e-07 5.30 -3.138963046e-12 -8.913608729e-12 -1.625982858e-11 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00