# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = NbTa3 # 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 2025-12-17 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 7.185434848e+02 nan nan 0.98 6.511566294e+02 nan nan 1.00 5.924377875e+02 nan nan 1.02 5.374336510e+02 nan nan 1.04 4.862139346e+02 nan nan 1.06 4.389114420e+02 6.729226634e+02 nan 1.08 3.954276861e+02 6.028350635e+02 7.096372826e+02 1.10 3.557813037e+02 5.405046482e+02 6.292492915e+02 1.12 3.201024297e+02 4.860255419e+02 5.598052167e+02 1.14 2.880518547e+02 4.389906361e+02 5.006548995e+02 1.16 2.596772885e+02 3.982447700e+02 4.513774816e+02 1.18 2.347652191e+02 3.637812180e+02 4.116206314e+02 1.20 2.128728696e+02 3.351717497e+02 3.804038256e+02 1.22 1.933376970e+02 3.098723809e+02 3.542252857e+02 1.24 1.753150429e+02 2.861974302e+02 3.295176872e+02 1.26 1.589357323e+02 2.640773856e+02 3.061878782e+02 1.28 1.440498717e+02 2.433788225e+02 2.839837895e+02 1.30 1.304015623e+02 2.239413376e+02 2.630250403e+02 1.32 1.177500403e+02 2.057442980e+02 2.428756742e+02 1.34 1.063454625e+02 1.887683790e+02 2.235209440e+02 1.36 9.609490822e+01 1.728431497e+02 2.054275266e+02 1.38 8.685243366e+01 1.578035004e+02 1.884957811e+02 1.40 7.841549833e+01 1.437436937e+02 1.727019759e+02 1.42 7.086934897e+01 1.306390618e+02 1.580788402e+02 1.44 6.405847633e+01 1.186128511e+02 1.445790335e+02 1.46 5.780802478e+01 1.076717749e+02 1.320551562e+02 1.48 5.205299471e+01 9.775985438e+01 1.203858132e+02 1.50 4.685546371e+01 8.872861260e+01 1.094947760e+02 1.52 4.217070509e+01 8.044829085e+01 9.938336963e+01 1.54 3.792094406e+01 7.282637552e+01 9.007593413e+01 1.56 3.406019244e+01 6.579479292e+01 8.151570749e+01 1.58 3.062165269e+01 5.924856995e+01 7.364565097e+01 1.60 2.758083616e+01 5.320377995e+01 6.646658468e+01 1.62 2.485454390e+01 4.776909063e+01 5.997116411e+01 1.64 2.239140306e+01 4.298474229e+01 5.407000651e+01 1.66 2.017366470e+01 3.874313422e+01 4.879241634e+01 1.68 1.814789794e+01 3.496869575e+01 4.409402184e+01 1.70 1.627814012e+01 3.163285789e+01 3.986654602e+01 1.72 1.456011716e+01 2.865513905e+01 3.608220413e+01 1.74 1.298396424e+01 2.595288541e+01 3.266211976e+01 1.76 1.150830624e+01 2.348290888e+01 2.953401981e+01 1.78 1.016605992e+01 2.121962004e+01 2.668812304e+01 1.80 8.922845152e+00 1.915957311e+01 2.410634257e+01 1.82 7.770752167e+00 1.730880001e+01 2.175208471e+01 1.84 6.724739969e+00 1.565596346e+01 1.963483812e+01 1.86 5.796899777e+00 1.418433466e+01 1.778260034e+01 1.88 4.962750403e+00 1.289767848e+01 1.618579526e+01 1.90 4.165077623e+00 1.174610150e+01 1.481011896e+01 1.92 3.453308111e+00 1.069534479e+01 1.359582941e+01 1.94 2.785117430e+00 9.777530359e+00 1.247853264e+01 1.96 2.167062989e+00 8.964706424e+00 1.141875515e+01 1.98 1.552566203e+00 8.223315056e+00 1.041151742e+01 2.00 9.916647550e-01 7.497905297e+00 9.461112157e+00 2.02 4.540829095e-01 6.804259276e+00 8.556630371e+00 2.04 -2.403729839e-02 6.096073379e+00 7.663645136e+00 2.06 -4.293265333e-01 5.378150536e+00 6.814062132e+00 2.08 -7.722356650e-01 4.670209307e+00 6.040929399e+00 2.10 -1.092789622e+00 3.965857637e+00 5.356559621e+00 2.12 -1.423479152e+00 3.276725980e+00 4.759881313e+00 2.14 -1.769001542e+00 2.602903809e+00 4.205840745e+00 2.16 -2.114464566e+00 1.958925760e+00 3.678176448e+00 2.18 -2.532121623e+00 1.364239837e+00 3.196875733e+00 2.20 -3.087036679e+00 8.219504916e-01 2.762970028e+00 2.22 -3.646204125e+00 2.903671823e-01 2.318540160e+00 2.24 -4.173216294e+00 -1.916477609e-01 1.918011663e+00 2.26 -4.657188089e+00 -6.568789297e-01 1.497629592e+00 2.28 -5.099452767e+00 -1.105951143e+00 1.031480026e+00 2.30 -5.475706446e+00 -1.530577251e+00 5.094307061e-01 2.32 -5.803565381e+00 -1.949813454e+00 -9.296076882e-02 2.34 -6.088345199e+00 -2.305952136e+00 -6.328796883e-01 2.36 -6.348102178e+00 -2.754498669e+00 -1.128358482e+00 2.38 -6.585533623e+00 -3.269328206e+00 -1.595618243e+00 2.40 -6.796019388e+00 -3.749658942e+00 -2.213666668e+00 2.42 -6.974958961e+00 -4.206873831e+00 -2.859266188e+00 2.44 -7.131234572e+00 -4.646284365e+00 -3.429375744e+00 2.46 -7.270117787e+00 -5.042753347e+00 -3.924111425e+00 2.48 -7.406186581e+00 -5.390726890e+00 -4.351103081e+00 2.50 -7.524034638e+00 -5.706007209e+00 -4.721382140e+00 2.52 -7.621683369e+00 -5.987788700e+00 -5.048526936e+00 2.54 -7.701135412e+00 -6.239100081e+00 -5.343238420e+00 2.56 -7.762344833e+00 -6.464041657e+00 -5.614235519e+00 2.58 -7.807718414e+00 -6.664600491e+00 -5.858147385e+00 2.60 -7.840400060e+00 -6.840631220e+00 -6.071567453e+00 2.62 -7.860941934e+00 -6.990748554e+00 -6.256423403e+00 2.64 -7.868255325e+00 -7.118969403e+00 -6.420039078e+00 2.66 -7.877112827e+00 -7.233133063e+00 -6.570401438e+00 2.68 -7.884998201e+00 -7.349953811e+00 -6.711717451e+00 2.70 -7.861907684e+00 -7.476997605e+00 -6.845490102e+00 2.72 -7.812974984e+00 -7.593831528e+00 -6.980639088e+00 2.74 -7.755561512e+00 -7.697222746e+00 -7.121955423e+00 2.76 -7.697915745e+00 -7.774201785e+00 -7.237050508e+00 2.78 -7.636498875e+00 -7.827325722e+00 -7.325128891e+00 2.80 -7.562947858e+00 -7.866482140e+00 -7.402842451e+00 2.82 -7.478249288e+00 -7.899647897e+00 -7.480681122e+00 2.84 -7.388457444e+00 -7.926330001e+00 -7.564870664e+00 2.86 -7.302111575e+00 -7.940874648e+00 -7.641966397e+00 2.88 -7.221823784e+00 -7.941617082e+00 -7.687909707e+00 2.90 -7.147358861e+00 -7.925683791e+00 -7.715158289e+00 2.92 -7.076883399e+00 -7.893863401e+00 -7.731819221e+00 2.94 -7.007145640e+00 -7.851945190e+00 -7.734561474e+00 2.96 -6.937995724e+00 -7.806507862e+00 -7.728299898e+00 2.98 -6.869641299e+00 -7.762167841e+00 -7.721388551e+00 3.00 -6.802917721e+00 -7.719160835e+00 -7.707360857e+00 3.02 -6.737528725e+00 -7.675890176e+00 -7.685916876e+00 3.04 -6.671300431e+00 -7.630412820e+00 -7.656518932e+00 3.06 -6.602758672e+00 -7.580147262e+00 -7.615463015e+00 3.08 -6.531285197e+00 -7.522726376e+00 -7.565735190e+00 3.10 -6.458295527e+00 -7.457985573e+00 -7.514331254e+00 3.12 -6.384118323e+00 -7.385896169e+00 -7.462830196e+00 3.14 -6.308814508e+00 -7.309447296e+00 -7.410530865e+00 3.16 -6.233358138e+00 -7.232657687e+00 -7.356004490e+00 3.18 -6.157419852e+00 -7.155595857e+00 -7.297989274e+00 3.20 -6.080325833e+00 -7.077855235e+00 -7.235629434e+00 3.22 -6.000905369e+00 -7.000489350e+00 -7.170204187e+00 3.24 -5.916502561e+00 -6.926324004e+00 -7.105134987e+00 3.26 -5.823572174e+00 -6.852121754e+00 -7.043426927e+00 3.28 -5.721810977e+00 -6.775205591e+00 -6.986547492e+00 3.30 -5.614260383e+00 -6.696461632e+00 -6.934672674e+00 3.32 -5.507094650e+00 -6.616741662e+00 -6.887500291e+00 3.34 -5.394572218e+00 -6.536080805e+00 -6.844701533e+00 3.36 -5.274683421e+00 -6.454199797e+00 -6.805821508e+00 3.38 -5.144529539e+00 -6.370761319e+00 -6.768782727e+00 3.40 -5.002525052e+00 -6.285288749e+00 -6.730814194e+00 3.42 -4.855894620e+00 -6.197377737e+00 -6.689364268e+00 3.44 -4.709712216e+00 -6.107227063e+00 -6.642280876e+00 3.46 -4.565494970e+00 -6.015254813e+00 -6.589656779e+00 3.48 -4.426761570e+00 -5.922306108e+00 -6.531892834e+00 3.50 -4.297497619e+00 -5.831141651e+00 -6.469113676e+00 3.52 -4.167548016e+00 -5.745911558e+00 -6.399861096e+00 3.54 -4.021725340e+00 -5.669157080e+00 -6.324657197e+00 3.56 -3.852742686e+00 -5.601735267e+00 -6.252275151e+00 3.58 -3.677998487e+00 -5.541994327e+00 -6.190412971e+00 3.60 -3.518712685e+00 -5.486374076e+00 -6.134845695e+00 3.62 -3.388257097e+00 -5.431423152e+00 -6.080091454e+00 3.64 -3.288004089e+00 -5.373934923e+00 -6.027325697e+00 3.66 -3.207962420e+00 -5.312456577e+00 -5.976074793e+00 3.68 -3.142746948e+00 -5.247403178e+00 -5.925047807e+00 3.70 -3.090623698e+00 -5.179081379e+00 -5.872825807e+00 3.72 -3.049026733e+00 -5.107660383e+00 -5.817960011e+00 3.74 -3.015331447e+00 -5.034718732e+00 -5.759327905e+00 3.76 -2.987973616e+00 -4.964179069e+00 -5.696847758e+00 3.78 -2.966176592e+00 -4.900567119e+00 -5.630606600e+00 3.80 -2.948586884e+00 -4.848028057e+00 -5.560640898e+00 3.82 -2.933408255e+00 -4.796911553e+00 -5.486846112e+00 3.84 -2.919082138e+00 -4.740883170e+00 -5.408758706e+00 3.86 -2.904235821e+00 -4.678009456e+00 -5.325384141e+00 3.88 -2.887925460e+00 -4.606454928e+00 -5.235353092e+00 3.90 -2.869543680e+00 -4.525044090e+00 -5.136812555e+00 3.92 -2.848353315e+00 -4.433482693e+00 -5.027233609e+00 3.94 -2.823715581e+00 -4.333674300e+00 -4.903763444e+00 3.96 -2.795379701e+00 -4.230923392e+00 -4.764864201e+00 3.98 -2.763020794e+00 -4.124399768e+00 -4.609712435e+00 4.00 -2.725532309e+00 -4.004351050e+00 -4.440520743e+00 4.02 -2.681576561e+00 -3.862088488e+00 -4.263117428e+00 4.04 -2.629722098e+00 -3.707314016e+00 -4.093782731e+00 4.06 -2.568695169e+00 -3.558415093e+00 -3.945671276e+00 4.08 -2.497606223e+00 -3.421864532e+00 -3.795671499e+00 4.10 -2.417669981e+00 -3.289897809e+00 -3.616662938e+00 4.12 -2.333371694e+00 -3.155122243e+00 -3.419438524e+00 4.14 -2.249545028e+00 -3.023765175e+00 -3.234058226e+00 4.16 -2.170816839e+00 -2.904380605e+00 -3.077209392e+00 4.18 -2.100409821e+00 -2.797983765e+00 -2.945619882e+00 4.20 -2.038737333e+00 -2.701756837e+00 -2.828961395e+00 4.22 -1.982976212e+00 -2.614019215e+00 -2.720471307e+00 4.24 -1.929661039e+00 -2.534167544e+00 -2.616932366e+00 4.26 -1.876844561e+00 -2.461991089e+00 -2.519347651e+00 4.28 -1.823130197e+00 -2.396397111e+00 -2.429612957e+00 4.30 -1.767096172e+00 -2.335771777e+00 -2.348952340e+00 4.32 -1.708515191e+00 -2.278339275e+00 -2.279468901e+00 4.34 -1.649729873e+00 -2.222746384e+00 -2.223523711e+00 4.36 -1.593262293e+00 -2.169586799e+00 -2.182267634e+00 4.38 -1.539693808e+00 -2.119885799e+00 -2.156059835e+00 4.40 -1.488733765e+00 -2.074651898e+00 -2.141069519e+00 4.42 -1.439859413e+00 -2.034936348e+00 -2.130327960e+00 4.44 -1.391838521e+00 -2.001851178e+00 -2.122281856e+00 4.46 -1.343055059e+00 -1.975676664e+00 -2.115498497e+00 4.48 -1.292222385e+00 -1.954655971e+00 -2.109164363e+00 4.50 -1.240587138e+00 -1.937205663e+00 -2.103358151e+00 4.52 -1.190324381e+00 -1.921805722e+00 -2.098228765e+00 4.54 -1.143212334e+00 -1.906937552e+00 -2.093925854e+00 4.56 -1.100680989e+00 -1.891080777e+00 -2.090605313e+00 4.58 -1.064978654e+00 -1.873539794e+00 -2.088422702e+00 4.60 -1.038147120e+00 -1.854964152e+00 -2.087487221e+00 4.62 -1.018886825e+00 -1.835740420e+00 -2.087322927e+00 4.64 -1.004580096e+00 -1.815987962e+00 -2.087052793e+00 4.66 -9.933985241e-01 -1.795828286e+00 -2.085798669e+00 4.68 -9.838109864e-01 -1.775370624e+00 -2.082684958e+00 4.70 -9.743482935e-01 -1.754291204e+00 -2.076844979e+00 4.72 -9.639453829e-01 -1.731849568e+00 -2.067420331e+00 4.74 -9.533937039e-01 -1.707492691e+00 -2.053804097e+00 4.76 -9.436370986e-01 -1.681583817e+00 -2.036578035e+00 4.78 -9.347903631e-01 -1.654812184e+00 -2.016658793e+00 4.80 -9.259109742e-01 -1.627908919e+00 -1.994945996e+00 4.82 -9.149030157e-01 -1.601489762e+00 -1.972325962e+00 4.84 -8.999554299e-01 -1.576075935e+00 -1.949688951e+00 4.86 -8.794508764e-01 -1.552153003e+00 -1.927930300e+00 4.88 -8.528966067e-01 -1.529574816e+00 -1.907195168e+00 4.90 -8.205767537e-01 -1.506873231e+00 -1.886025752e+00 4.92 -7.833149624e-01 -1.482447367e+00 -1.862725764e+00 4.94 -7.422715715e-01 -1.455186958e+00 -1.835537748e+00 4.96 -6.985727544e-01 -1.424168054e+00 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