# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Alvi-S-M-A-A-Faiyad-A-Munshi-M-A-M-et-al--Ag-Au # implementation = 2022--Alvi-S-M-A-A--Ag-Au--LAMMPS--ipr1 # composition = AgAu3 # 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 2022-05-24 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 2.900784703e+03 nan nan 0.92 2.647387926e+03 nan nan 0.94 2.419054138e+03 nan nan 0.96 2.212998756e+03 nan nan 0.98 2.026779591e+03 2.353148670e+03 nan 1.00 1.858250740e+03 2.163640167e+03 nan 1.02 1.705523264e+03 1.991389892e+03 2.702981822e+03 1.04 1.566931531e+03 1.834635270e+03 2.492587806e+03 1.06 1.441004367e+03 1.691812802e+03 2.300747967e+03 1.08 1.326440247e+03 1.561533429e+03 2.125624377e+03 1.10 1.222085931e+03 1.442561203e+03 1.965580485e+03 1.12 1.126918003e+03 1.333794816e+03 1.819156953e+03 1.14 1.040026911e+03 1.234251574e+03 1.685050674e+03 1.16 9.606031229e+02 1.143053425e+03 1.562096468e+03 1.18 8.879251070e+02 1.059414794e+03 1.449251138e+03 1.20 8.213488724e+02 9.826319518e+02 1.345579531e+03 1.22 7.602988526e+02 9.120737025e+02 1.250242303e+03 1.24 7.042585502e+02 8.471732290e+02 1.162485222e+03 1.26 6.512142630e+02 7.874209273e+02 1.081629745e+03 1.28 5.999198870e+02 7.323267894e+02 1.007064720e+03 1.30 5.511531911e+02 6.811980238e+02 9.382390929e+02 1.32 5.052715947e+02 6.337141893e+02 8.746554470e+02 1.34 4.609550679e+02 5.893989692e+02 8.158643026e+02 1.36 4.184351721e+02 5.480377483e+02 7.614590735e+02 1.38 3.783478194e+02 5.095395289e+02 7.110715873e+02 1.40 3.410572573e+02 4.737814743e+02 6.643681175e+02 1.42 3.067303530e+02 4.406208087e+02 6.210458580e+02 1.44 2.753940182e+02 4.099037567e+02 5.808297810e+02 1.46 2.469786182e+02 3.814717789e+02 5.434693475e+02 1.48 2.213505275e+02 3.549816971e+02 5.084590948e+02 1.50 1.983363046e+02 3.294529970e+02 4.743523586e+02 1.52 1.777388381e+02 3.049891854e+02 4.413379088e+02 1.54 1.590336782e+02 2.809198823e+02 4.084491015e+02 1.56 1.418716978e+02 2.569666052e+02 3.753096576e+02 1.58 1.262390995e+02 2.336717922e+02 3.427751306e+02 1.60 1.120836123e+02 2.114060048e+02 3.114422751e+02 1.62 9.932855481e+01 1.904104064e+02 2.817118070e+02 1.64 8.788233964e+01 1.708276002e+02 2.538340566e+02 1.66 7.764551449e+01 1.527260677e+02 2.279452879e+02 1.68 6.851588598e+01 1.361194261e+02 2.040964363e+02 1.70 6.039217461e+01 1.209815515e+02 1.822757821e+02 1.72 5.317654322e+01 1.072583737e+02 1.624267263e+02 1.74 4.677626755e+01 9.487700479e+01 1.444616302e+02 1.76 4.110476676e+01 8.375275269e+01 1.282725222e+02 1.78 3.608215435e+01 7.379444273e+01 1.137392885e+02 1.80 3.163544118e+01 6.490840377e+01 1.007358703e+02 1.82 2.769848831e+01 5.700140114e+01 8.913488091e+01 1.84 2.421178626e+01 4.998274161e+01 7.881097496e+01 1.86 2.112211849e+01 4.376573498e+01 6.964324193e+01 1.88 1.838215260e+01 3.826865583e+01 6.151683673e+01 1.90 1.594999216e+01 3.341532405e+01 5.432402362e+01 1.92 1.378871251e+01 2.913539543e+01 4.796476993e+01 1.94 1.186589797e+01 2.536443529e+01 4.234699895e+01 1.96 1.015319241e+01 2.204383516e+01 3.738659234e+01 1.98 8.625871100e+00 1.912061524e+01 3.300720712e+01 2.00 7.262432207e+00 1.654714980e+01 2.913996362e+01 2.02 6.044110778e+00 1.428084315e+01 2.572304704e+01 2.04 4.954413706e+00 1.228377538e+01 2.270125250e+01 2.06 3.978860957e+00 1.052233577e+01 2.002550142e+01 2.08 3.104770957e+00 8.966854969e+00 1.765234705e+01 2.10 2.321061638e+00 7.591243403e+00 1.554348187e+01 2.12 1.618067815e+00 6.372633495e+00 1.366525961e+01 2.14 9.873744530e-01 5.291021894e+00 1.198823694e+01 2.16 4.216653279e-01 4.328949673e+00 1.048674020e+01 2.18 -8.543423777e-02 3.471227650e+00 9.138461235e+00 2.20 -5.395749714e-01 2.704684534e+00 7.924082129e+00 2.22 -9.458150719e-01 2.017935605e+00 6.826930665e+00 2.24 -1.308682693e+00 1.401171711e+00 5.832666072e+00 2.26 -1.632231205e+00 8.459674298e-01 4.928993388e+00 2.28 -1.920089431e+00 3.451082076e-01 4.105406164e+00 2.30 -2.175507201e+00 -1.075648999e-01 3.352955444e+00 2.32 -2.401396523e+00 -5.172941706e-01 2.664043106e+00 2.34 -2.600368584e+00 -8.885286826e-01 2.032238305e+00 2.36 -2.774767235e+00 -1.225033897e+00 1.452114645e+00 2.38 -2.926723877e+00 -1.529988476e+00 9.191063993e-01 2.40 -3.058198675e+00 -1.806069420e+00 4.293821568e-01 2.42 -3.170954715e+00 -2.055527271e+00 -2.026670500e-02 2.44 -3.266575352e+00 -2.280270119e+00 -4.325508397e-01 2.46 -3.346493247e+00 -2.481983784e+00 -8.098620960e-01 2.48 -3.412028932e+00 -2.662234224e+00 -1.154426073e+00 2.50 -3.464406306e+00 -2.822494854e+00 -1.468342126e+00 2.52 -3.504759495e+00 -2.964153979e+00 -1.753590368e+00 2.54 -3.534139168e+00 -3.088522761e+00 -2.012038016e+00 2.56 -3.553518411e+00 -3.196833886e+00 -2.245445407e+00 2.58 -3.563798190e+00 -3.290244920e+00 -2.455471712e+00 2.60 -3.565812436e+00 -3.369842583e+00 -2.643680355e+00 2.62 -3.560332776e+00 -3.436646780e+00 -2.811544151e+00 2.64 -3.548072933e+00 -3.491614425e+00 -2.960450187e+00 2.66 -3.529692818e+00 -3.535643041e+00 -3.091704445e+00 2.68 -3.505802341e+00 -3.569574168e+00 -3.206536191e+00 2.70 -3.476964952e+00 -3.594196577e+00 -3.306102137e+00 2.72 -3.443700939e+00 -3.610249315e+00 -3.391490385e+00 2.74 -3.406490493e+00 -3.618424575e+00 -3.463724171e+00 2.76 -3.365776563e+00 -3.619370405e+00 -3.523765410e+00 2.78 -3.321967505e+00 -3.613693277e+00 -3.572518062e+00 2.80 -3.275439554e+00 -3.601960499e+00 -3.610831319e+00 2.82 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-3.236623589e+00 3.18 -2.207251875e+00 -2.771535879e+00 -3.185730841e+00 3.20 -2.152367740e+00 -2.715639523e+00 -3.133725308e+00 3.22 -2.098239617e+00 -2.659777389e+00 -3.080800140e+00 3.24 -2.044908776e+00 -2.604051552e+00 -3.027132734e+00 3.26 -1.992410849e+00 -2.548554426e+00 -2.972885833e+00 3.28 -1.940776303e+00 -2.493369477e+00 -2.918208544e+00 3.30 -1.890030878e+00 -2.438571885e+00 -2.863237300e+00 3.32 -1.840195993e+00 -2.384229161e+00 -2.808096749e+00 3.34 -1.791289120e+00 -2.330401730e+00 -2.752900590e+00 3.36 -1.743324132e+00 -2.277143459e+00 -2.697752356e+00 3.38 -1.696311624e+00 -2.224502164e+00 -2.642746142e+00 3.40 -1.650259207e+00 -2.172520075e+00 -2.587967285e+00 3.42 -1.605171784e+00 -2.121234270e+00 -2.533493000e+00 3.44 -1.561051798e+00 -2.070677081e+00 -2.479392974e+00 3.46 -1.517899470e+00 -2.020876466e+00 -2.425729918e+00 3.48 -1.475713012e+00 -1.971856366e+00 -2.372560089e+00 3.50 -1.434488822e+00 -1.923637024e+00 -2.319933764e+00 3.52 -1.394221672e+00 -1.876235293e+00 -2.267895698e+00 3.54 -1.354904872e+00 -1.829664915e+00 -2.216485536e+00 3.56 -1.316530426e+00 -1.783936783e+00 -2.165738209e+00 3.58 -1.279089176e+00 -1.739059185e+00 -2.115684294e+00 3.60 -1.242570930e+00 -1.695038027e+00 -2.066350358e+00 3.62 -1.206964586e+00 -1.651877047e+00 -2.017759268e+00 3.64 -1.172258239e+00 -1.609578003e+00 -1.969930489e+00 3.66 -1.138439286e+00 -1.568140859e+00 -1.922880357e+00 3.68 -1.105494516e+00 -1.527563949e+00 -1.876622333e+00 3.70 -1.073410197e+00 -1.487844129e+00 -1.831167241e+00 3.72 -1.042172153e+00 -1.448976928e+00 -1.786523485e+00 3.74 -1.011765837e+00 -1.410956670e+00 -1.742697259e+00 3.76 -9.821763954e-01 -1.373776605e+00 -1.699692731e+00 3.78 -9.533887265e-01 -1.337429020e+00 -1.657512224e+00 3.80 -9.253875360e-01 -1.301905338e+00 -1.616156380e+00 3.82 -8.981573857e-01 -1.267196223e+00 -1.575624307e+00 3.84 -8.716827385e-01 -1.233291664e+00 -1.535913726e+00 3.86 -8.459479993e-01 -1.200181058e+00 -1.497021099e+00 3.88 -8.209375514e-01 -1.167853283e+00 -1.458941750e+00 3.90 -7.966357899e-01 -1.136296774e+00 -1.421669978e+00 3.92 -7.730271519e-01 -1.105499581e+00 -1.385199159e+00 3.94 -7.500961432e-01 -1.075449427e+00 -1.349521845e+00 3.96 -7.278273625e-01 -1.046133768e+00 -1.314629851e+00 3.98 -7.062055231e-01 -1.017539838e+00 -1.280514335e+00 4.00 -6.852154722e-01 -9.896546915e-01 -1.247165880e+00 4.02 -6.644404170e-01 -9.624652515e-01 -1.214574556e+00 4.04 -6.397401197e-01 -9.359583418e-01 -1.182729989e+00 4.06 -6.191421318e-01 -9.101207234e-01 -1.151621421e+00 4.08 -6.274548967e-01 -8.849391253e-01 -1.121237761e+00 4.10 -6.147666441e-01 -8.604002733e-01 -1.091567639e+00 4.12 -6.016602446e-01 -8.364909148e-01 -1.062599448e+00 4.14 -5.889533421e-01 -8.131978430e-01 -1.034321390e+00 4.16 -5.766324488e-01 -7.905079171e-01 -1.006721514e+00 4.18 -5.646844207e-01 -7.684080819e-01 -9.797877494e-01 4.20 -5.530964591e-01 -7.468853841e-01 -9.535079399e-01 4.22 -5.418561118e-01 -7.259269877e-01 -9.278698738e-01 4.24 -5.309512731e-01 -7.055201876e-01 -9.028613097e-01 4.26 -5.203701825e-01 -6.855812870e-01 -8.784700018e-01 4.28 -5.101014230e-01 -6.646747518e-01 -8.546837219e-01 4.30 -5.001339193e-01 -6.390025294e-01 -8.314902797e-01 4.32 -4.904569337e-01 -6.077660645e-01 -8.088775412e-01 4.34 -4.810600636e-01 -5.867203155e-01 -7.868334451e-01 4.36 -4.719332362e-01 -5.700916838e-01 -7.653460176e-01 4.38 -4.630667047e-01 -5.539117948e-01 -7.444033859e-01 4.40 -4.537987484e-01 -5.381696257e-01 -7.239937899e-01 4.42 -4.321810138e-01 -5.228543547e-01 -7.041055930e-01 4.44 -3.625156242e-01 -5.079553629e-01 -6.847272914e-01 4.46 -2.132132456e-01 -4.934622356e-01 -6.658475224e-01 4.48 -1.618717960e-01 -4.793647627e-01 -6.474550718e-01 4.50 -1.571329051e-01 -4.656529396e-01 -6.295388799e-01 4.52 -1.525310853e-01 -4.523169662e-01 -6.120880475e-01 4.54 -1.480624004e-01 -4.393472470e-01 -5.950918401e-01 4.56 -1.437230242e-01 -4.267343901e-01 -5.785396921e-01 4.58 -1.395092380e-01 -4.144692056e-01 -5.624212099e-01 4.60 -1.354174276e-01 -4.025427046e-01 -5.467261748e-01 4.62 -1.314440813e-01 -3.909460971e-01 -5.314445450e-01 4.64 -1.275857867e-01 -3.796707902e-01 -5.165664571e-01 4.66 -1.238392285e-01 -3.687083858e-01 -5.020822272e-01 4.68 -1.202011859e-01 -3.580506784e-01 -4.879823518e-01 4.70 -1.166685302e-01 -3.476896527e-01 -4.742575080e-01 4.72 -1.132382221e-01 -3.376174806e-01 -4.608985534e-01 4.74 -1.099073098e-01 -3.278265187e-01 -4.478965257e-01 4.76 -1.066729259e-01 -3.183093054e-01 -4.352426425e-01 4.78 -1.035322858e-01 -3.090585582e-01 -4.229282995e-01 4.80 -1.004826852e-01 -3.000671702e-01 -4.109450703e-01 4.82 -9.752149757e-02 -2.913282076e-01 -3.992847043e-01 4.84 -9.464617246e-02 -2.828349061e-01 -3.879391258e-01 4.86 -9.185423305e-02 -2.745806682e-01 -3.769004316e-01 4.88 -8.914327418e-02 -2.665590596e-01 -3.661608897e-01 4.90 -8.651096033e-02 -2.587638067e-01 -3.557129371e-01 4.92 -8.372229295e-02 -2.505564924e-01 -3.447005674e-01 4.94 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