# 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 = FeNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan 1.264811646e+03 1.264811646e+03 nan nan 0.76 nan nan nan nan 1.146946057e+03 1.146946057e+03 nan nan 0.78 nan nan nan nan 1.041863429e+03 1.041863429e+03 nan nan 0.80 nan nan nan nan 9.478906283e+02 9.478906283e+02 nan nan 0.82 nan nan nan nan 8.635414380e+02 8.635414380e+02 nan nan 0.84 nan nan nan nan 7.876206852e+02 7.876206852e+02 nan nan 0.86 1.222032616e+03 1.222032616e+03 nan nan 7.192657394e+02 7.192657394e+02 nan nan 0.88 1.121304324e+03 1.121304324e+03 nan nan 6.576790146e+02 6.576790146e+02 nan nan 0.90 1.030633118e+03 1.030633118e+03 nan nan 6.020891600e+02 6.020891600e+02 nan nan 0.92 9.488930997e+02 9.488930997e+02 nan nan 5.517586237e+02 5.517586237e+02 nan nan 0.94 8.749590878e+02 8.749590878e+02 nan nan 5.055026835e+02 5.055026835e+02 nan nan 0.96 8.078183832e+02 8.078183832e+02 1.132536036e+03 1.132536036e+03 4.634847988e+02 4.634847988e+02 1.219135153e+03 1.219135153e+03 0.98 7.467095305e+02 7.467095305e+02 1.047383736e+03 1.047383736e+03 4.252976555e+02 4.252976555e+02 1.129546895e+03 1.129546895e+03 1.00 6.909529306e+02 6.909529306e+02 9.694532597e+02 9.694532597e+02 3.905648813e+02 3.905648813e+02 1.047484505e+03 1.047484505e+03 1.02 6.398929155e+02 6.398929155e+02 8.981030976e+02 8.981030976e+02 3.589676168e+02 3.589676168e+02 9.721682700e+02 9.721682700e+02 1.04 5.928999353e+02 5.928999353e+02 8.328042512e+02 8.328042512e+02 3.302557584e+02 3.302557584e+02 9.028219253e+02 9.028219253e+02 1.06 5.495346092e+02 5.495346092e+02 7.731133623e+02 7.731133623e+02 3.042054126e+02 3.042054126e+02 8.390269832e+02 8.390269832e+02 1.08 5.090064216e+02 5.090064216e+02 7.185855013e+02 7.185855013e+02 2.805976592e+02 2.805976592e+02 7.802966604e+02 7.802966604e+02 1.10 4.715284517e+02 4.715284517e+02 6.687543551e+02 6.687543551e+02 2.592073106e+02 2.592073106e+02 7.261935393e+02 7.261935393e+02 1.12 4.369159318e+02 4.369159318e+02 6.231488239e+02 6.231488239e+02 2.398098763e+02 2.398098763e+02 6.762383424e+02 6.762383424e+02 1.14 4.049365734e+02 4.049365734e+02 5.812976137e+02 5.812976137e+02 2.221867103e+02 2.221867103e+02 6.300839816e+02 6.300839816e+02 1.16 3.753657338e+02 3.753657338e+02 5.427452724e+02 5.427452724e+02 2.061300460e+02 2.061300460e+02 5.874084987e+02 5.874084987e+02 1.18 3.480130551e+02 3.480130551e+02 5.070761923e+02 5.070761923e+02 1.914390695e+02 1.914390695e+02 5.479153700e+02 5.479153700e+02 1.20 3.227244927e+02 3.227244927e+02 4.739267326e+02 4.739267326e+02 1.779324691e+02 1.779324691e+02 5.113222239e+02 5.113222239e+02 1.22 2.993501338e+02 2.993501338e+02 4.429717359e+02 4.429717359e+02 1.654505370e+02 1.654505370e+02 4.773850909e+02 4.773850909e+02 1.24 2.777382972e+02 2.777382972e+02 4.139846989e+02 4.139846989e+02 1.538730666e+02 1.538730666e+02 4.458654689e+02 4.458654689e+02 1.26 2.577364703e+02 2.577364703e+02 3.867745587e+02 3.867745587e+02 1.430798465e+02 1.430798465e+02 4.165340635e+02 4.165340635e+02 1.28 2.391927937e+02 2.391927937e+02 3.612172468e+02 3.612172468e+02 1.330106972e+02 1.330106972e+02 3.891697545e+02 3.891697545e+02 1.30 2.219621220e+02 2.219621220e+02 3.372098692e+02 3.372098692e+02 1.236250371e+02 1.236250371e+02 3.635578474e+02 3.635578474e+02 1.32 2.059079306e+02 2.059079306e+02 3.144437881e+02 3.144437881e+02 1.148811793e+02 1.148811793e+02 3.395112057e+02 3.395112057e+02 1.34 1.909042946e+02 1.909042946e+02 2.930501889e+02 2.930501889e+02 1.067317733e+02 1.067317733e+02 3.168960301e+02 3.168960301e+02 1.36 1.768615515e+02 1.768615515e+02 2.729434011e+02 2.729434011e+02 9.912521277e+01 9.912521277e+01 2.955896197e+02 2.955896197e+02 1.38 1.637165237e+02 1.637165237e+02 2.540289480e+02 2.540289480e+02 9.200093124e+01 9.200093124e+01 2.754989785e+02 2.754989785e+02 1.40 1.514113131e+02 1.514113131e+02 2.362075194e+02 2.362075194e+02 8.529204212e+01 8.529204212e+01 2.565547331e+02 2.565547331e+02 1.42 1.398920934e+02 1.398920934e+02 2.193840887e+02 2.193840887e+02 7.893312741e+01 7.893312741e+01 2.386982974e+02 2.386982974e+02 1.44 1.290870194e+02 1.290870194e+02 2.034972703e+02 2.034972703e+02 7.288771770e+01 7.288771770e+01 2.218751953e+02 2.218751953e+02 1.46 1.189457300e+02 1.189457300e+02 1.885058601e+02 1.885058601e+02 6.717670772e+01 6.717670772e+01 2.059475281e+02 2.059475281e+02 1.48 1.094400561e+02 1.094400561e+02 1.743661901e+02 1.743661901e+02 6.180493753e+01 6.180493753e+01 1.909094179e+02 1.909094179e+02 1.50 1.005439743e+02 1.005439743e+02 1.610358961e+02 1.610358961e+02 5.675096123e+01 5.675096123e+01 1.767519438e+02 1.767519438e+02 1.52 9.223087305e+01 9.223087305e+01 1.484763357e+02 1.484763357e+02 5.199670428e+01 5.199670428e+01 1.634267666e+02 1.634267666e+02 1.54 8.446978808e+01 8.446978808e+01 1.366451717e+02 1.366451717e+02 4.752689791e+01 4.752689791e+01 1.508800083e+02 1.508800083e+02 1.56 7.722785823e+01 7.722785823e+01 1.255036117e+02 1.255036117e+02 4.332729752e+01 4.332729752e+01 1.390617473e+02 1.390617473e+02 1.58 7.046901802e+01 7.046901802e+01 1.150185584e+02 1.150185584e+02 3.938625214e+01 3.938625214e+01 1.279259293e+02 1.279259293e+02 1.60 6.415084469e+01 6.415084469e+01 1.051563316e+02 1.051563316e+02 3.569305656e+01 3.569305656e+01 1.174341256e+02 1.174341256e+02 1.62 5.823398928e+01 5.823398928e+01 9.587953803e+01 9.587953803e+01 3.223867290e+01 3.223867290e+01 1.075528812e+02 1.075528812e+02 1.64 5.271729102e+01 5.271729102e+01 8.716159822e+01 8.716159822e+01 2.901545526e+01 2.901545526e+01 9.824944963e+01 9.824944963e+01 1.66 4.757599180e+01 4.757599180e+01 7.897715805e+01 7.897715805e+01 2.601506795e+01 2.601506795e+01 8.948550163e+01 8.948550163e+01 1.68 4.278766876e+01 4.278766876e+01 7.130201202e+01 7.130201202e+01 2.322820113e+01 2.322820113e+01 8.123259434e+01 8.123259434e+01 1.70 3.833220361e+01 3.833220361e+01 6.411406702e+01 6.411406702e+01 2.064466289e+01 2.064466289e+01 7.346854203e+01 7.346854203e+01 1.72 3.419152660e+01 3.419152660e+01 5.739383238e+01 5.739383238e+01 1.825444636e+01 1.825444636e+01 6.617392842e+01 6.617392842e+01 1.74 3.035126951e+01 3.035126951e+01 5.113642828e+01 5.113642828e+01 1.604757775e+01 1.604757775e+01 5.933206458e+01 5.933206458e+01 1.76 2.679883848e+01 2.679883848e+01 4.535271178e+01 4.535271178e+01 1.401479455e+01 1.401479455e+01 5.295088898e+01 5.295088898e+01 1.78 2.352209472e+01 2.352209472e+01 4.001986037e+01 4.001986037e+01 1.214805955e+01 1.214805955e+01 4.704303192e+01 4.704303192e+01 1.80 2.050806816e+01 2.050806816e+01 3.511724423e+01 3.511724423e+01 1.044004287e+01 1.044004287e+01 4.158421029e+01 4.158421029e+01 1.82 1.774299208e+01 1.774299208e+01 3.062571297e+01 3.062571297e+01 8.883371511e+00 8.883371511e+00 3.655201695e+01 3.655201695e+01 1.84 1.521287352e+01 1.521287352e+01 2.652721040e+01 2.652721040e+01 7.470538579e+00 7.470538579e+00 3.192567036e+01 3.192567036e+01 1.86 1.290390946e+01 1.290390946e+01 2.280407383e+01 2.280407383e+01 6.193712228e+00 6.193712228e+00 2.768617212e+01 2.768617212e+01 1.88 1.080335776e+01 1.080335776e+01 1.943788685e+01 1.943788685e+01 5.044274225e+00 5.044274225e+00 2.381505349e+01 2.381505349e+01 1.90 8.898531421e+00 8.898531421e+00 1.640898411e+01 1.640898411e+01 4.012973065e+00 4.012973065e+00 2.029374946e+01 2.029374946e+01 1.92 7.177763937e+00 7.177763937e+00 1.369632555e+01 1.369632555e+01 3.089996409e+00 3.089996409e+00 1.710390059e+01 1.710390059e+01 1.94 5.629839795e+00 5.629839795e+00 1.127702349e+01 1.127702349e+01 2.265770340e+00 2.265770340e+00 1.422583448e+01 1.422583448e+01 1.96 4.243768759e+00 4.243768759e+00 9.126831347e+00 9.126831347e+00 1.531210137e+00 1.531210137e+00 1.163713519e+01 1.163713519e+01 1.98 3.009516713e+00 3.009516713e+00 7.220790962e+00 7.220790962e+00 8.780334369e-01 8.780334369e-01 9.322018599e+00 9.322018599e+00 2.00 1.917560877e+00 1.917560877e+00 5.533615861e+00 5.533615861e+00 2.989639072e-01 2.989639072e-01 7.265071323e+00 7.265071323e+00 2.02 9.587649417e-01 9.587649417e-01 4.043481461e+00 4.043481461e+00 -2.127608764e-01 -2.127608764e-01 5.450411552e+00 5.450411552e+00 2.04 1.241759413e-01 1.241759413e-01 2.733548107e+00 2.733548107e+00 -6.633322135e-01 -6.633322135e-01 3.861583861e+00 3.861583861e+00 2.06 -5.950267120e-01 -5.950267120e-01 1.588658078e+00 1.588658078e+00 -1.057578430e+00 -1.057578430e+00 2.481298214e+00 2.481298214e+00 2.08 -1.207518407e+00 -1.207518407e+00 5.945506612e-01 5.945506612e-01 -1.399806625e+00 -1.399806625e+00 1.292208701e+00 1.292208701e+00 2.10 -1.722163901e+00 -1.722163901e+00 -2.620977220e-01 -2.620977220e-01 -1.694114519e+00 -1.694114519e+00 2.775430710e-01 2.775430710e-01 2.12 -2.148041733e+00 -2.148041733e+00 -9.937616813e-01 -9.937616813e-01 -1.944394505e+00 -1.944394505e+00 -5.785949606e-01 -5.785949606e-01 2.14 -2.494212821e+00 -2.494212821e+00 -1.612457739e+00 -1.612457739e+00 -2.154335483e+00 -2.154335483e+00 -1.291792073e+00 -1.291792073e+00 2.16 -2.770087697e+00 -2.770087697e+00 -2.129906733e+00 -2.129906733e+00 -2.327530676e+00 -2.327530676e+00 -1.878303783e+00 -1.878303783e+00 2.18 -2.984901787e+00 -2.984901787e+00 -2.557604313e+00 -2.557604313e+00 -2.467643008e+00 -2.467643008e+00 -2.354432696e+00 -2.354432696e+00 2.20 -3.147523745e+00 -3.147523745e+00 -2.907096824e+00 -2.907096824e+00 -2.578440603e+00 -2.578440603e+00 -2.736561324e+00 -2.736561324e+00 2.22 -3.266480556e+00 -3.266480556e+00 -3.189729796e+00 -3.189729796e+00 -2.663787103e+00 -2.663787103e+00 -3.040966746e+00 -3.040966746e+00 2.24 -3.349916107e+00 -3.349916107e+00 -3.416100843e+00 -3.416100843e+00 -2.727432949e+00 -2.727432949e+00 -3.282586354e+00 -3.282586354e+00 2.26 -3.405761645e+00 -3.405761645e+00 -3.596395243e+00 -3.596395243e+00 -2.773081046e+00 -2.773081046e+00 -3.473392094e+00 -3.473392094e+00 2.28 -3.441778238e+00 -3.441778238e+00 -3.740440006e+00 -3.740440006e+00 -2.804531523e+00 -2.804531523e+00 -3.624594586e+00 -3.624594586e+00 2.30 -3.465580866e+00 -3.465580866e+00 -3.857959309e+00 -3.857959309e+00 -2.825989675e+00 -2.825989675e+00 -3.747064718e+00 -3.747064718e+00 2.32 -3.483644040e+00 -3.483644040e+00 -3.957364026e+00 -3.957364026e+00 -2.841197614e+00 -2.841197614e+00 -3.850105757e+00 -3.850105757e+00 2.34 -3.498266598e+00 -3.498266598e+00 -4.041473662e+00 -4.041473662e+00 -2.851165606e+00 -2.851165606e+00 -3.937334784e+00 -3.937334784e+00 2.36 -3.510229420e+00 -3.510229420e+00 -4.111572860e+00 -4.111572860e+00 -2.856173891e+00 -2.856173891e+00 -4.010704761e+00 -4.010704761e+00 2.38 -3.519590339e+00 -3.519590339e+00 -4.168821903e+00 -4.168821903e+00 -2.856432209e+00 -2.856432209e+00 -4.071936336e+00 -4.071936336e+00 2.40 -3.526236818e+00 -3.526236818e+00 -4.214156015e+00 -4.214156015e+00 -2.852065815e+00 -2.852065815e+00 -4.122414527e+00 -4.122414527e+00 2.42 -3.529944854e+00 -3.529944854e+00 -4.248369583e+00 -4.248369583e+00 -2.843131571e+00 -2.843131571e+00 -4.162999133e+00 -4.162999133e+00 2.44 -3.530477797e+00 -3.530477797e+00 -4.272159728e+00 -4.272159728e+00 -2.829723730e+00 -2.829723730e+00 -4.194480710e+00 -4.194480710e+00 2.46 -3.527597037e+00 -3.527597037e+00 -4.286106999e+00 -4.286106999e+00 -2.811971221e+00 -2.811971221e+00 -4.217624333e+00 -4.217624333e+00 2.48 -3.520985015e+00 -3.520985015e+00 -4.290713792e+00 -4.290713792e+00 -2.790025247e+00 -2.790025247e+00 -4.233060768e+00 -4.233060768e+00 2.50 -3.510363366e+00 -3.510363366e+00 -4.286436258e+00 -4.286436258e+00 -2.764057943e+00 -2.764057943e+00 -4.241316868e+00 -4.241316868e+00 2.52 -3.495531640e+00 -3.495531640e+00 -4.273684698e+00 -4.273684698e+00 -2.734260609e+00 -2.734260609e+00 -4.242861521e+00 -4.242861521e+00 2.54 -3.476368118e+00 -3.476368118e+00 -4.252820356e+00 -4.252820356e+00 -2.700841609e+00 -2.700841609e+00 -4.237960621e+00 -4.237960621e+00 2.56 -3.452822715e+00 -3.452822715e+00 -4.224178012e+00 -4.224178012e+00 -2.664039082e+00 -2.664039082e+00 -4.226839866e+00 -4.226839866e+00 2.58 -3.424902370e+00 -3.424902370e+00 -4.188173518e+00 -4.188173518e+00 -2.624178295e+00 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