# 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 = FeTi3 # 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 4.232519494e+02 nan nan 0.92 3.919653443e+02 nan nan 0.94 3.632496287e+02 nan nan 0.96 3.375195741e+02 nan nan 0.98 3.149302387e+02 nan nan 1.00 2.948940394e+02 nan nan 1.02 2.769590219e+02 3.729853365e+02 4.160682388e+02 1.04 2.605224525e+02 3.486678754e+02 3.893772717e+02 1.06 2.448157461e+02 3.265633012e+02 3.645446504e+02 1.08 2.293306034e+02 3.061344598e+02 3.416633939e+02 1.10 2.140349330e+02 2.870922647e+02 3.205274236e+02 1.12 1.991343230e+02 2.693683657e+02 3.008768357e+02 1.14 1.848725177e+02 2.527880565e+02 2.823613022e+02 1.16 1.714935065e+02 2.372783380e+02 2.647544940e+02 1.18 1.592476617e+02 2.226602336e+02 2.479345159e+02 1.20 1.482681080e+02 2.086920773e+02 2.318381033e+02 1.22 1.383563029e+02 1.954273220e+02 2.165064151e+02 1.24 1.291073870e+02 1.831523400e+02 2.020220063e+02 1.26 1.202229829e+02 1.718818747e+02 1.885168334e+02 1.28 1.115718655e+02 1.613786741e+02 1.760468275e+02 1.30 1.032470756e+02 1.515425805e+02 1.645488017e+02 1.32 9.544783106e+01 1.424672546e+02 1.539951720e+02 1.34 8.824352893e+01 1.341851283e+02 1.444143402e+02 1.36 8.157579217e+01 1.265148844e+02 1.357289005e+02 1.38 7.547187588e+01 1.191915733e+02 1.278002094e+02 1.40 7.005022732e+01 1.121244035e+02 1.205762213e+02 1.42 6.528169976e+01 1.054058242e+02 1.140687438e+02 1.44 6.104855999e+01 9.912097683e+01 1.081686147e+02 1.46 5.730467425e+01 9.323768469e+01 1.026639811e+02 1.48 5.413919743e+01 8.763176477e+01 9.748151477e+01 1.50 5.165431395e+01 8.218812559e+01 9.270494163e+01 1.52 4.981485650e+01 7.686453644e+01 8.844147007e+01 1.54 4.842868799e+01 7.168995391e+01 8.466980315e+01 1.56 4.730196305e+01 6.678829145e+01 8.123518329e+01 1.58 4.630956777e+01 6.233807113e+01 7.795703296e+01 1.60 4.536685389e+01 5.846993659e+01 7.472979866e+01 1.62 4.438115540e+01 5.518371915e+01 7.156429280e+01 1.64 4.323373972e+01 5.236375776e+01 6.849594998e+01 1.66 4.183910965e+01 4.987914915e+01 6.552763327e+01 1.68 4.016240969e+01 4.764078064e+01 6.263106592e+01 1.70 3.823220435e+01 4.560227366e+01 5.976446407e+01 1.72 3.611481249e+01 4.373400706e+01 5.689115873e+01 1.74 3.388724583e+01 4.199130406e+01 5.399875768e+01 1.76 3.162409890e+01 4.032459036e+01 5.110074394e+01 1.78 2.938521883e+01 3.871366704e+01 4.823384367e+01 1.80 2.720013360e+01 3.717773447e+01 4.545389859e+01 1.82 2.506267530e+01 3.574601580e+01 4.281392308e+01 1.84 2.294175437e+01 3.441968241e+01 4.033355290e+01 1.86 2.081439106e+01 3.316082359e+01 3.798477014e+01 1.88 1.867639442e+01 3.191961125e+01 3.571259980e+01 1.90 1.653248218e+01 3.065882810e+01 3.346940860e+01 1.92 1.439383257e+01 2.935734529e+01 3.123110675e+01 1.94 1.227973205e+01 2.800335954e+01 2.899285197e+01 1.96 1.021816079e+01 2.658677984e+01 2.675692959e+01 1.98 8.147375903e+00 2.509807917e+01 2.452992952e+01 2.00 6.105897487e+00 2.352892412e+01 2.233679440e+01 2.02 4.343997814e+00 2.187801732e+01 2.021537611e+01 2.04 2.845421225e+00 2.015493890e+01 1.821265560e+01 2.06 1.576777593e+00 1.838270356e+01 1.637272432e+01 2.08 5.042473843e-01 1.659392537e+01 1.471845116e+01 2.10 -3.996661201e-01 1.482956340e+01 1.323720965e+01 2.12 -1.154751230e+00 1.309550037e+01 1.189057935e+01 2.14 -1.775641206e+00 1.118239828e+01 1.063507809e+01 2.16 -2.275418805e+00 9.160262836e+00 9.438362366e+00 2.18 -2.666912698e+00 7.255725669e+00 8.287346375e+00 2.20 -2.966176948e+00 5.596933506e+00 7.182035271e+00 2.22 -3.200806105e+00 4.153182317e+00 6.124086592e+00 2.24 -3.395317734e+00 2.894261893e+00 5.115211202e+00 2.26 -3.566746398e+00 1.795295724e+00 4.202411591e+00 2.28 -3.727540974e+00 8.374704444e-01 3.308364644e+00 2.30 -3.886296231e+00 8.800516876e-03 2.440700727e+00 2.32 -4.041904376e+00 -6.994181685e-01 1.610410325e+00 2.34 -4.188278165e+00 -1.297505684e+00 8.296370594e-01 2.36 -4.318380357e+00 -1.797259734e+00 1.132768470e-01 2.38 -4.427553431e+00 -2.210970684e+00 -5.235624657e-01 2.40 -4.514061152e+00 -2.552237297e+00 -1.069512848e+00 2.42 -4.578684794e+00 -2.834197909e+00 -1.519927282e+00 2.44 -4.623380495e+00 -3.067207604e+00 -1.878074380e+00 2.46 -4.650439865e+00 -3.260922807e+00 -2.155063385e+00 2.48 -4.661958682e+00 -3.424000518e+00 -2.370737673e+00 2.50 -4.659398304e+00 -3.563863964e+00 -2.549576202e+00 2.52 -4.643801446e+00 -3.685720131e+00 -2.710113072e+00 2.54 -4.616304331e+00 -3.792521327e+00 -2.863445746e+00 2.56 -4.578111146e+00 -3.887039801e+00 -3.015855971e+00 2.58 -4.530505374e+00 -3.972047394e+00 -3.170038778e+00 2.60 -4.474631209e+00 -4.050405381e+00 -3.327433564e+00 2.62 -4.411530773e+00 -4.124072608e+00 -3.487179234e+00 2.64 -4.341903859e+00 -4.193166812e+00 -3.645652898e+00 2.66 -4.266253476e+00 -4.257520650e+00 -3.798814013e+00 2.68 -4.185207032e+00 -4.317284504e+00 -3.942903002e+00 2.70 -4.099425778e+00 -4.372506760e+00 -4.074587808e+00 2.72 -4.009728759e+00 -4.422815991e+00 -4.191275718e+00 2.74 -3.917200340e+00 -4.467077553e+00 -4.291775584e+00 2.76 -3.823108851e+00 -4.503208750e+00 -4.375822648e+00 2.78 -3.728859148e+00 -4.529542165e+00 -4.443854215e+00 2.80 -3.635742808e+00 -4.545005672e+00 -4.496477875e+00 2.82 -3.544560803e+00 -4.548643707e+00 -4.534428011e+00 2.84 -3.456207952e+00 -4.540170210e+00 -4.559053771e+00 2.86 -3.371627809e+00 -4.519737147e+00 -4.571883621e+00 2.88 -3.291739191e+00 -4.487941539e+00 -4.574289440e+00 2.90 -3.217319355e+00 -4.445966916e+00 -4.567392393e+00 2.92 -3.148444668e+00 -4.395076405e+00 -4.552089907e+00 2.94 -3.084305166e+00 -4.336525582e+00 -4.529393098e+00 2.96 -3.024314048e+00 -4.271427995e+00 -4.500339765e+00 2.98 -2.968195816e+00 -4.200723308e+00 -4.465933000e+00 3.00 -2.915910963e+00 -4.125119284e+00 -4.427141444e+00 3.02 -2.867581868e+00 -4.045173118e+00 -4.384772113e+00 3.04 -2.823303003e+00 -3.961397238e+00 -4.338995038e+00 3.06 -2.782781372e+00 -3.874593816e+00 -4.289862537e+00 3.08 -2.745657029e+00 -3.785832961e+00 -4.237479061e+00 3.10 -2.711495602e+00 -3.696217301e+00 -4.181963052e+00 3.12 -2.679853539e+00 -3.606937137e+00 -4.123510844e+00 3.14 -2.650384413e+00 -3.519268849e+00 -4.062398947e+00 3.16 -2.622733627e+00 -3.434570418e+00 -3.998992663e+00 3.18 -2.595798118e+00 -3.354249199e+00 -3.933766624e+00 3.20 -2.565605034e+00 -3.279319980e+00 -3.867322920e+00 3.22 -2.528008227e+00 -3.210036458e+00 -3.800191823e+00 3.24 -2.479447899e+00 -3.146136160e+00 -3.732747503e+00 3.26 -2.416854070e+00 -3.087183849e+00 -3.665194712e+00 3.28 -2.337449310e+00 -3.032672913e+00 -3.597533406e+00 3.30 -2.238863196e+00 -2.982047178e+00 -3.529696398e+00 3.32 -2.119070304e+00 -2.934743157e+00 -3.461542465e+00 3.34 -1.976343536e+00 -2.890246631e+00 -3.392951833e+00 3.36 -1.809360912e+00 -2.848149174e+00 -3.323843630e+00 3.38 -1.617621110e+00 -2.808180277e+00 -3.254329204e+00 3.40 -1.402121144e+00 -2.770190052e+00 -3.184727950e+00 3.42 -1.344613212e+00 -2.733711417e+00 -3.115380726e+00 3.44 -1.287626122e+00 -2.695905489e+00 -3.046635657e+00 3.46 -1.231752503e+00 -2.653349232e+00 -2.978845031e+00 3.48 -1.177580265e+00 -2.603002209e+00 -2.912362235e+00 3.50 -1.125652456e+00 -2.542141135e+00 -2.847538448e+00 3.52 -1.076322039e+00 -2.468320894e+00 -2.784722278e+00 3.54 -1.029840798e+00 -2.379450908e+00 -2.724258420e+00 3.56 -9.864003599e-01 -2.273882558e+00 -2.666481619e+00 3.58 -9.461381732e-01 -2.150497525e+00 -2.611504930e+00 3.60 -9.091526734e-01 -2.008662402e+00 -2.557475477e+00 3.62 -8.755212013e-01 -1.848164504e+00 -2.501502394e+00 3.64 -8.452768690e-01 -1.669763230e+00 -2.440644053e+00 3.66 -8.184084927e-01 -1.474172983e+00 -2.371937875e+00 3.68 -7.948640058e-01 -1.419058411e+00 -2.292388475e+00 3.70 -7.745540634e-01 -1.367407931e+00 -2.198999931e+00 3.72 -7.573340420e-01 -1.317304331e+00 -2.088805760e+00 3.74 -7.429667896e-01 -1.268831984e+00 -1.958920428e+00 3.76 -7.311744316e-01 -1.222034738e+00 -1.806974780e+00 3.78 -7.216377614e-01 -1.176949568e+00 -1.631345050e+00 3.80 -7.140141376e-01 -1.133604341e+00 -1.433173566e+00 3.82 -7.079457112e-01 -1.092015909e+00 -1.290347464e+00 3.84 -7.030927781e-01 -1.052188859e+00 -1.239244564e+00 3.86 -6.992111549e-01 -1.014113202e+00 -1.188693586e+00 3.88 -6.960749383e-01 -9.777579454e-01 -1.138804219e+00 3.90 -6.934525900e-01 -9.430721042e-01 -1.089671196e+00 3.92 -6.911093294e-01 -9.099875124e-01 -1.041349093e+00 3.94 -6.888078132e-01 -8.784210005e-01 -9.938331412e-01 3.96 -6.863096749e-01 -8.482776069e-01 -9.470744272e-01 3.98 -6.833757622e-01 -8.194483054e-01 -9.009981452e-01 4.00 -6.797665631e-01 -7.918103394e-01 -8.555225866e-01 4.02 -6.752522085e-01 -7.652597803e-01 -8.106237415e-01 4.04 -6.696296254e-01 -7.397679032e-01 -7.664313383e-01 4.06 -6.627017905e-01 -7.153098002e-01 -7.231257632e-01 4.08 -6.542871182e-01 -6.918817679e-01 -6.809161762e-01 4.10 -6.442336350e-01 -6.695101562e-01 -6.400369995e-01 4.12 -6.325529902e-01 -6.482141060e-01 -6.007421369e-01 4.14 -6.193196309e-01 -6.280146207e-01 -5.632940104e-01 4.16 -6.046104214e-01 -6.089423666e-01 -5.279478007e-01 4.18 -5.885084549e-01 -5.910215264e-01 -4.949519011e-01 4.20 -5.711091440e-01 -5.742673248e-01 -4.645436454e-01 4.22 -5.525389859e-01 -5.586791584e-01 -4.369363007e-01 4.24 -5.329554821e-01 -5.442472480e-01 -4.123266572e-01 4.26 -5.125359925e-01 -5.309560570e-01 -3.908971010e-01 4.28 -4.914336410e-01 -5.187650498e-01 -3.727821078e-01 4.30 -4.698076825e-01 -5.075417170e-01 -3.579568086e-01 4.32 -4.478617392e-01 -4.971231974e-01 -3.463330737e-01 4.34 -4.258529697e-01 -4.873424409e-01 -3.377975998e-01 4.36 -4.040850920e-01 -4.780810779e-01 -3.322131438e-01 4.38 -3.828932882e-01 -4.692770197e-01 -3.294222992e-01 4.40 -3.626186763e-01 -4.608695831e-01 -3.292483889e-01 4.42 -3.435752547e-01 -4.527997876e-01 -3.314988639e-01 4.44 -3.260143731e-01 -4.450126733e-01 -3.359668633e-01 4.46 -3.100926356e-01 -4.374610563e-01 -3.424338327e-01 4.48 -2.958517424e-01 -4.301092467e-01 -3.506711343e-01 4.50 -2.832117023e-01 -4.229379295e-01 -3.604424273e-01 4.52 -2.719848004e-01 -4.159393487e-01 -3.715052956e-01 4.54 -2.619066630e-01 -4.090979428e-01 -3.836168424e-01 4.56 -2.526711085e-01 -4.024317151e-01 -3.965478358e-01 4.58 -2.439657363e-01 -3.959937734e-01 -4.100710690e-01 4.60 -2.355013822e-01 -3.898693985e-01 -4.239585502e-01 4.62 -2.270342848e-01 -3.841706337e-01 -4.379822604e-01 4.64 -2.183785196e-01 -3.790258562e-01 -4.519150352e-01 4.66 -2.094112246e-01 -3.745640127e-01 -4.655313978e-01 4.68 -2.000728647e-01 -3.708941415e-01 -4.786081275e-01 4.70 -1.903745374e-01 -3.680973883e-01 -4.909455409e-01 4.72 -1.803958985e-01 -3.662370002e-01 -5.024129018e-01 4.74 -1.702642326e-01 -3.653096251e-01 -5.128959681e-01 4.76 -1.601395461e-01 -3.652325643e-01 -5.222850755e-01 4.78 -1.501864115e-01 -3.658623560e-01 -5.304934962e-01 4.80 -1.405738320e-01 -3.670054423e-01 -5.374576171e-01 4.82 -1.314691971e-01 -3.684198229e-01 -5.431179144e-01 4.84 -1.230249934e-01 -3.698463029e-01 -5.474182287e-01 4.86 -1.153643732e-01 -3.710304007e-01 -5.503050545e-01 4.88 -1.085689798e-01 -3.717377111e-01 -5.517272179e-01 4.90 -1.026704969e-01 -3.717632019e-01 -5.516350936e-01 4.92 -9.764869151e-02 -3.709357059e-01 -5.499804199e-01 4.94 -9.343525156e-02 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