# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CoFe3 # 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 2024-03-01 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 -7.992159614e+02 nan nan 0.92 -7.454022889e+02 nan nan 0.94 -6.955668062e+02 nan nan 0.96 -6.504488839e+02 nan nan 0.98 -6.100991489e+02 nan nan 1.00 -5.731871654e+02 nan nan 1.02 -5.389294646e+02 -7.094616612e+02 -7.775699069e+02 1.04 -5.071316425e+02 -6.677952561e+02 -7.304957139e+02 1.06 -4.772693474e+02 -6.299739726e+02 -6.874289015e+02 1.08 -4.486719030e+02 -5.950692114e+02 -6.482611241e+02 1.10 -4.213142211e+02 -5.623704986e+02 -6.122497514e+02 1.12 -3.956285130e+02 -5.317053271e+02 -5.786350164e+02 1.14 -3.717023305e+02 -5.027923573e+02 -5.468147329e+02 1.16 -3.491892414e+02 -4.752739235e+02 -5.165426981e+02 1.18 -3.281446002e+02 -4.486149973e+02 -4.878582135e+02 1.20 -3.089211121e+02 -4.222733037e+02 -4.608741094e+02 1.22 -2.913391492e+02 -3.965392156e+02 -4.356742669e+02 1.24 -2.748227434e+02 -3.724770233e+02 -4.121831730e+02 1.26 -2.588315097e+02 -3.507721751e+02 -3.903939631e+02 1.28 -2.430014378e+02 -3.313220947e+02 -3.701574723e+02 1.30 -2.273678777e+02 -3.137144450e+02 -3.512197203e+02 1.32 -2.122649066e+02 -2.977697363e+02 -3.333602992e+02 1.34 -1.979087602e+02 -2.832982576e+02 -3.164307206e+02 1.36 -1.843354465e+02 -2.697992546e+02 -3.002205797e+02 1.38 -1.716269093e+02 -2.566658198e+02 -2.845511895e+02 1.40 -1.598711536e+02 -2.435786752e+02 -2.694698691e+02 1.42 -1.488651210e+02 -2.305841454e+02 -2.551014058e+02 1.44 -1.382759846e+02 -2.178582315e+02 -2.413690516e+02 1.46 -1.279882552e+02 -2.054236301e+02 -2.279815741e+02 1.48 -1.181752446e+02 -1.931291375e+02 -2.148334933e+02 1.50 -1.090415069e+02 -1.808706208e+02 -2.021703838e+02 1.52 -1.005531614e+02 -1.686240587e+02 -1.903444758e+02 1.54 -9.250474753e+01 -1.564657719e+02 -1.794606491e+02 1.56 -8.471949623e+01 -1.446192704e+02 -1.693137665e+02 1.58 -7.719301601e+01 -1.334535377e+02 -1.596215393e+02 1.60 -7.001695761e+01 -1.232899364e+02 -1.501932532e+02 1.62 -6.321350001e+01 -1.141634407e+02 -1.409046183e+02 1.64 -5.669553154e+01 -1.058626149e+02 -1.316931476e+02 1.66 -5.030589888e+01 -9.814321407e+01 -1.225702702e+02 1.68 -4.391438556e+01 -9.083915146e+01 -1.135568158e+02 1.70 -3.748682199e+01 -8.381954182e+01 -1.046759035e+02 1.72 -3.109427655e+01 -7.696654090e+01 -9.597399902e+01 1.74 -2.486683921e+01 -7.018244314e+01 -8.752983450e+01 1.76 -1.896574778e+01 -6.344372683e+01 -7.941851310e+01 1.78 -1.382410065e+01 -5.680063696e+01 -7.169299181e+01 1.80 -1.003787972e+01 -5.035248344e+01 -6.441677379e+01 1.82 -7.353795164e+00 -4.419718892e+01 -5.767985485e+01 1.84 -5.526653332e+00 -3.838045316e+01 -5.153376632e+01 1.86 -4.302092961e+00 -3.287362168e+01 -4.591277644e+01 1.88 -3.512087837e+00 -2.762746013e+01 -4.067273320e+01 1.90 -3.042276934e+00 -2.262977335e+01 -3.568676390e+01 1.92 -2.805265739e+00 -1.791677682e+01 -3.087633980e+01 1.94 -2.730124418e+00 -1.377604301e+01 -2.620062261e+01 1.96 -2.759242257e+00 -1.049066727e+01 -2.163082180e+01 1.98 -2.847199028e+00 -7.962712317e+00 -1.716084736e+01 2.00 -2.964659360e+00 -6.072759847e+00 -1.321599893e+01 2.02 -3.094994179e+00 -4.684067157e+00 -9.948344464e+00 2.04 -3.226612832e+00 -3.706560002e+00 -7.347618258e+00 2.06 -3.354508122e+00 -3.071501505e+00 -5.539509753e+00 2.08 -3.476818121e+00 -2.712964278e+00 -4.388246428e+00 2.10 -3.590800319e+00 -2.564066872e+00 -3.699376500e+00 2.12 -3.694643191e+00 -2.561380480e+00 -3.313288972e+00 2.14 -3.786843700e+00 -2.651536327e+00 -3.120245319e+00 2.16 -3.867411498e+00 -2.794568558e+00 -3.053718563e+00 2.18 -3.937167132e+00 -2.961943143e+00 -3.072869654e+00 2.20 -3.997118626e+00 -3.134876538e+00 -3.147644255e+00 2.22 -4.048373045e+00 -3.302041887e+00 -3.252930804e+00 2.24 -4.092208025e+00 -3.458942970e+00 -3.371420215e+00 2.26 -4.128113590e+00 -3.604306789e+00 -3.489817364e+00 2.28 -4.153942328e+00 -3.738187270e+00 -3.597731649e+00 2.30 -4.167775600e+00 -3.860204362e+00 -3.691950040e+00 2.32 -4.169013932e+00 -3.968999249e+00 -3.781413190e+00 2.34 -4.158015163e+00 -4.062990006e+00 -3.876937701e+00 2.36 -4.135701493e+00 -4.141189913e+00 -3.980241779e+00 2.38 -4.103149434e+00 -4.203441801e+00 -4.083468785e+00 2.40 -4.061372970e+00 -4.250516529e+00 -4.177814867e+00 2.42 -4.011487331e+00 -4.283991080e+00 -4.256313522e+00 2.44 -3.954582192e+00 -4.305636588e+00 -4.315040968e+00 2.46 -3.891850789e+00 -4.316825651e+00 -4.354210165e+00 2.48 -3.824645988e+00 -4.318402033e+00 -4.377530405e+00 2.50 -3.754299957e+00 -4.310947954e+00 -4.389646422e+00 2.52 -3.681891422e+00 -4.295244228e+00 -4.393875405e+00 2.54 -3.608136617e+00 -4.272081101e+00 -4.391812456e+00 2.56 -3.533962496e+00 -4.242256009e+00 -4.384081940e+00 2.58 -3.460936416e+00 -4.206331772e+00 -4.370871603e+00 2.60 -3.390893805e+00 -4.164509190e+00 -4.352056916e+00 2.62 -3.325921283e+00 -4.116748499e+00 -4.327335126e+00 2.64 -3.268355979e+00 -4.063597720e+00 -4.296484033e+00 2.66 -3.220587270e+00 -4.005854134e+00 -4.259291008e+00 2.68 -3.184928218e+00 -3.944240441e+00 -4.215693468e+00 2.70 -3.163436591e+00 -3.879514096e+00 -4.165821174e+00 2.72 -3.157885698e+00 -3.812570816e+00 -4.109992577e+00 2.74 -3.164232795e+00 -3.744442259e+00 -4.048667790e+00 2.76 -3.155419052e+00 -3.676267382e+00 -3.982461872e+00 2.78 -3.099932392e+00 -3.609225489e+00 -3.912426333e+00 2.80 -2.968096572e+00 -3.544268934e+00 -3.839610686e+00 2.82 -2.733468048e+00 -3.482060785e+00 -3.765031194e+00 2.84 -2.376700548e+00 -3.422894756e+00 -3.689644012e+00 2.86 -1.890416097e+00 -3.366893145e+00 -3.614460614e+00 2.88 -1.287196352e+00 -3.314292974e+00 -3.540593187e+00 2.90 -9.364581816e-01 -3.265594000e+00 -3.469259215e+00 2.92 -8.947132424e-01 -3.221381044e+00 -3.401799059e+00 2.94 -8.497234776e-01 -3.182636616e+00 -3.339765595e+00 2.96 -8.018946618e-01 -3.150505270e+00 -3.284850667e+00 2.98 -7.519277567e-01 -3.125108555e+00 -3.238803257e+00 3.00 -7.007626528e-01 -3.101781884e+00 -3.203346400e+00 3.02 -6.494671449e-01 -3.071930646e+00 -3.180065118e+00 3.04 -5.989881180e-01 -3.026312362e+00 -3.170228608e+00 3.06 -5.499764192e-01 -2.955499001e+00 -3.172805340e+00 3.08 -5.026967838e-01 -2.849973085e+00 -3.171911687e+00 3.10 -4.570306470e-01 -2.700073446e+00 -3.146485080e+00 3.12 -4.126624018e-01 -2.496281021e+00 -3.080174027e+00 3.14 -3.693615889e-01 -2.229415417e+00 -2.963436894e+00 3.16 -3.269657959e-01 -1.891004536e+00 -2.793958343e+00 3.18 -2.853864773e-01 -1.474521587e+00 -2.575221877e+00 3.20 -2.446381991e-01 -1.003377067e+00 -2.313324730e+00 3.22 -2.048457200e-01 -8.434741055e-01 -2.013831036e+00 3.24 -1.661983401e-01 -6.632536863e-01 -1.680753745e+00 3.26 -1.288771924e-01 -6.307213165e-01 -1.317905365e+00 3.28 -9.303829919e-02 -5.987841172e-01 -9.356178333e-01 3.30 -5.882458417e-02 -5.666067347e-01 -7.921132892e-01 3.32 -2.636125249e-02 -5.337394896e-01 -7.537225565e-01 3.34 4.247433079e-03 -4.998703723e-01 -7.154217578e-01 3.36 3.291612290e-02 -4.649054324e-01 -6.769498677e-01 3.38 5.956370142e-02 -4.290071940e-01 -6.381550205e-01 3.40 8.410587275e-02 -3.925416241e-01 -5.990626588e-01 3.42 1.064639047e-01 -3.559343921e-01 -5.597391505e-01 3.44 1.265807655e-01 -3.196550921e-01 -5.202727690e-01 3.46 1.444463907e-01 -2.841449941e-01 -4.807722236e-01 3.48 1.601028880e-01 -2.497554604e-01 -4.413652556e-01 3.50 1.736098028e-01 -2.167199887e-01 -4.021970370e-01 3.52 1.850347004e-01 -1.851539752e-01 -3.634281205e-01 3.54 1.944524759e-01 -1.550732022e-01 -3.252323424e-01 3.56 2.019446952e-01 -1.264233376e-01 -2.877938993e-01 3.58 2.075990319e-01 -9.916403328e-02 -2.513041974e-01 3.60 2.115084757e-01 -7.333058659e-02 -2.159574692e-01 3.62 2.137706336e-01 -4.896184583e-02 -1.819456772e-01 3.64 2.144873310e-01 -2.608702701e-02 -1.494465253e-01 3.66 2.137641733e-01 -4.711902132e-03 -1.186021550e-01 3.68 2.117095446e-01 1.516715347e-02 -8.952516882e-02 3.70 2.084342834e-01 3.355843335e-02 -6.228213734e-02 3.72 2.040618760e-01 5.047479448e-02 -3.685936665e-02 3.74 1.987289494e-01 6.593345295e-02 -1.318203999e-02 3.76 1.925699913e-01 7.995572292e-02 8.879766066e-03 3.78 1.857062430e-01 9.256677030e-02 2.950323988e-02 3.80 1.782548296e-01 1.037954723e-01 4.889507043e-02 3.82 1.703317747e-01 1.136739563e-01 6.726358927e-02 3.84 1.620517367e-01 1.222374315e-01 8.478468523e-02 3.86 1.535273732e-01 1.295253308e-01 1.015714422e-01 3.88 1.448673048e-01 1.355919069e-01 1.176683553e-01 3.90 1.361572389e-01 1.405001535e-01 1.330365884e-01 3.92 1.274188748e-01 1.443149190e-01 1.475639779e-01 3.94 1.186593240e-01 1.471034360e-01 1.611170483e-01 3.96 1.098830209e-01 1.489355126e-01 1.735488433e-01 3.98 1.010917472e-01 1.498820592e-01 1.847203232e-01 4.00 9.228462982e-02 1.500145977e-01 1.945227794e-01 4.02 8.345831768e-02 1.494051974e-01 2.028905797e-01 4.04 7.460712898e-02 1.481262347e-01 2.098043501e-01 4.06 6.572219506e-02 1.462502480e-01 2.152875196e-01 4.08 5.678562981e-02 1.438498543e-01 2.193986769e-01 4.10 4.777682368e-02 1.409975136e-01 2.222213723e-01 4.12 3.867637835e-02 1.377652244e-01 2.238487401e-01 4.14 2.946705796e-02 1.342057207e-01 2.243443929e-01 4.16 2.013533005e-02 1.303408445e-01 2.237580582e-01 4.18 1.067299413e-02 1.261892512e-01 2.221400549e-01 4.20 1.080470564e-03 1.217699776e-01 2.195424542e-01 4.22 -8.627143134e-03 1.171066411e-01 2.160250737e-01 4.24 -1.841953711e-02 1.122239897e-01 2.116500828e-01 4.26 -2.824895094e-02 1.071462320e-01 2.064793704e-01 4.28 -3.804851941e-02 1.018970511e-01 2.005742081e-01 4.30 -4.773041214e-02 9.649965689e-02 1.939952352e-01 4.32 -5.718160782e-02 9.097682256e-02 1.868021843e-01 4.34 -6.626492853e-02 8.535089103e-02 1.790537496e-01 4.36 -7.482328610e-02 7.964401435e-02 1.708076746e-01 4.38 -8.268813805e-02 7.387803826e-02 1.621203754e-01 4.40 -8.969199343e-02 6.807475695e-02 1.530471798e-01 4.42 -9.568354280e-02 6.225589856e-02 1.436421369e-01 4.44 -1.005434546e-01 5.644314533e-02 1.339579326e-01 4.46 -1.041973480e-01 5.065831191e-02 1.240461243e-01 4.48 -1.066233487e-01 4.492314022e-02 1.139569979e-01 4.50 -1.078522198e-01 3.925927914e-02 1.037396220e-01 4.52 -1.079555303e-01 3.368737870e-02 9.344202208e-02 4.54 -1.070042255e-01 2.822221144e-02 8.311186186e-02 4.56 -1.050705062e-01 2.287649695e-02 7.279933807e-02 4.58 -1.022297395e-01 1.766144827e-02 6.255525480e-02 4.60 -9.855014605e-02 1.258565489e-02 5.243032174e-02 4.62 -9.408681082e-02 7.654951468e-03 4.247530975e-02 4.64 -8.888018088e-02 2.872538924e-03 3.274090224e-02 4.66 -8.295938201e-02 -1.760162284e-03 2.327783330e-02 4.68 -7.636109527e-02 -6.241991865e-03 1.413694637e-02 4.70 -6.914433362e-02 -1.057031683e-02 5.369127660e-03 4.72 -6.138296701e-02 -1.473895727e-02 -2.974591061e-03 4.74 -5.317243068e-02 -1.873661525e-02 -1.084300583e-02 4.76 -4.464314060e-02 -2.254695774e-02 -1.818617509e-02 4.78 -3.598428536e-02 -2.616946498e-02 -2.498650781e-02 4.80 -2.741822286e-02 -2.961357618e-02 -3.125880687e-02 4.82 -1.917711855e-02 -3.286860950e-02 -3.701891514e-02 4.84 -1.148594654e-02 -3.591955095e-02 -4.228231906e-02 4.86 -4.543195908e-03 -3.875134994e-02 -4.706391205e-02 4.88 1.497073580e-03 -4.135028019e-02 -5.137810762e-02 4.90 6.539011522e-03 -4.370440137e-02 -5.523858566e-02 4.92 1.055094171e-02 -4.580386855e-02 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