# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Ta-Cu # implementation = 2004--Zhou-X-W--Ta-Cu--LAMMPS--ipr1 # composition = Cu3Ta # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.284956276e+02 nan nan 1.02 2.999967377e+02 nan nan 1.04 2.740511844e+02 nan nan 1.06 2.504117345e+02 nan nan 1.08 2.288549450e+02 nan nan 1.10 2.091790400e+02 3.153987881e+02 3.587559301e+02 1.12 1.912026939e+02 2.902147955e+02 3.306971104e+02 1.14 1.747606603e+02 2.670783976e+02 3.048939237e+02 1.16 1.597039223e+02 2.458022532e+02 2.811511109e+02 1.18 1.459035297e+02 2.262224824e+02 2.592911228e+02 1.20 1.332511062e+02 2.081962367e+02 2.391557782e+02 1.22 1.216528005e+02 1.915974158e+02 2.206051949e+02 1.24 1.110232822e+02 1.763123385e+02 2.035119715e+02 1.26 1.012828869e+02 1.622363175e+02 1.877567058e+02 1.28 9.235663888e+01 1.492710813e+02 1.732268253e+02 1.30 8.417406998e+01 1.373239877e+02 1.598180595e+02 1.32 7.666958526e+01 1.263088277e+02 1.474353269e+02 1.34 6.978376982e+01 1.161477005e+02 1.359935905e+02 1.36 6.346391836e+01 1.067719806e+02 1.254175325e+02 1.38 5.766321327e+01 9.812078803e+01 1.156397282e+02 1.40 5.233880034e+01 9.013906322e+01 1.065977977e+02 1.42 4.745020487e+01 8.277635676e+01 9.823258429e+01 1.44 4.295871786e+01 7.598525713e+01 9.048764221e+01 1.46 3.882820867e+01 6.972008896e+01 8.331032925e+01 1.48 3.502651393e+01 6.393550018e+01 7.665257397e+01 1.50 3.152611144e+01 5.858710256e+01 7.047188106e+01 1.52 2.830388455e+01 5.363314821e+01 6.473177359e+01 1.54 2.533973246e+01 4.903617266e+01 5.940088825e+01 1.56 2.261531323e+01 4.476393833e+01 5.445201710e+01 1.58 2.011298769e+01 4.078940980e+01 4.986061742e+01 1.60 1.781593257e+01 3.709033262e+01 4.560406184e+01 1.62 1.571120145e+01 3.364848232e+01 4.166069982e+01 1.64 1.378255413e+01 3.044903415e+01 3.800959179e+01 1.66 1.201368628e+01 2.747931414e+01 3.462970837e+01 1.68 1.038958050e+01 2.472785910e+01 3.149978846e+01 1.70 8.896860702e+00 2.218335658e+01 2.859849075e+01 1.72 7.524240825e+00 1.983416202e+01 2.590535794e+01 1.74 6.262500860e+00 1.766861841e+01 2.340189621e+01 1.76 5.104195370e+00 1.567799358e+01 2.107212434e+01 1.78 4.043210900e+00 1.385007954e+01 1.890260402e+01 1.80 3.074294315e+00 1.217230838e+01 1.688310930e+01 1.82 2.192601303e+00 1.063296531e+01 1.500763328e+01 1.84 1.393391148e+00 9.221299373e+00 1.326809669e+01 1.86 6.717901001e-01 7.927437991e+00 1.165721969e+01 1.88 2.270124111e-02 6.742237196e+00 1.016855590e+01 1.90 -5.592019554e-01 5.657104689e+00 8.796093045e+00 1.92 -1.079369136e+00 4.663837692e+00 7.533900366e+00 1.94 -1.543211167e+00 3.754608991e+00 6.375906640e+00 1.96 -1.955930021e+00 2.922015340e+00 5.315622415e+00 1.98 -2.322361946e+00 2.159200980e+00 4.346191958e+00 2.00 -2.646887789e+00 1.459947827e+00 3.460581928e+00 2.02 -2.933397391e+00 8.187323839e-01 2.651918446e+00 2.04 -3.185306092e+00 2.307570543e-01 1.913802951e+00 2.06 -3.405628567e+00 -3.080451751e-01 1.240538146e+00 2.08 -3.597007592e+00 -8.011281776e-01 6.270692338e-01 2.10 -3.762002503e+00 -1.251379358e+00 6.892013067e-02 2.12 -3.903304479e+00 -1.661281781e+00 -4.380390836e-01 2.14 -4.023498608e+00 -2.033036063e+00 -8.977834802e-01 2.16 -4.125064930e+00 -2.368666612e+00 -1.314257807e+00 2.18 -4.210340167e+00 -2.670112561e+00 -1.691436143e+00 2.20 -4.281304945e+00 -2.939291491e+00 -2.033296617e+00 2.22 -4.339279140e+00 -3.178166376e+00 -2.343726931e+00 2.24 -4.385447666e+00 -3.388756923e+00 -2.626330864e+00 2.26 -4.420926321e+00 -3.573167936e+00 -2.884254064e+00 2.28 -4.446741973e+00 -3.733471245e+00 -3.120075846e+00 2.30 -4.463816430e+00 -3.872132938e+00 -3.335738408e+00 2.32 -4.472990448e+00 -3.991851194e+00 -3.532618298e+00 2.34 -4.475060645e+00 -4.095299724e+00 -3.711655367e+00 2.36 -4.470806068e+00 -4.184987177e+00 -3.873389752e+00 2.38 -4.461005218e+00 -4.263055163e+00 -4.018307109e+00 2.40 -4.446419052e+00 -4.330749291e+00 -4.146937446e+00 2.42 -4.427766917e+00 -4.388925732e+00 -4.259820338e+00 2.44 -4.405690248e+00 -4.438344908e+00 -4.357545265e+00 2.46 -4.380743002e+00 -4.479665804e+00 -4.440798309e+00 2.48 -4.353924666e+00 -4.513437498e+00 -4.510359995e+00 2.50 -4.325556173e+00 -4.540120152e+00 -4.567105155e+00 2.52 -4.295241935e+00 -4.560106249e+00 -4.611772190e+00 2.54 -4.262693401e+00 -4.573742489e+00 -4.645108025e+00 2.56 -4.227698082e+00 -4.581347854e+00 -4.667994989e+00 2.58 -4.190098031e+00 -4.583233935e+00 -4.681414332e+00 2.60 -4.149783239e+00 -4.579715558e+00 -4.686378955e+00 2.62 -4.106684459e+00 -4.571126029e+00 -4.683869283e+00 2.64 -4.060790627e+00 -4.557821636e+00 -4.674792919e+00 2.66 -4.012189690e+00 -4.540191908e+00 -4.659958791e+00 2.68 -3.961004602e+00 -4.518824546e+00 -4.640087200e+00 2.70 -3.907373688e+00 -4.494160258e+00 -4.615826661e+00 2.72 -3.851453790e+00 -4.466468023e+00 -4.587777727e+00 2.74 -3.793413020e+00 -4.436370518e+00 -4.556503744e+00 2.76 -3.733432003e+00 -4.403860643e+00 -4.522539755e+00 2.78 -3.671692626e+00 -4.368809786e+00 -4.486850103e+00 2.80 -3.608372892e+00 -4.331120124e+00 -4.449801255e+00 2.82 -3.543639668e+00 -4.290708818e+00 -4.411301801e+00 2.84 -3.477639082e+00 -4.247513964e+00 -4.371289032e+00 2.86 -3.410494848e+00 -4.201510537e+00 -4.329716878e+00 2.88 -3.342300588e+00 -4.152694466e+00 -4.286544920e+00 2.90 -3.273124793e+00 -4.101092069e+00 -4.241742359e+00 2.92 -3.203010567e+00 -4.046789077e+00 -4.195283052e+00 2.94 -3.131985183e+00 -3.989917749e+00 -4.147154259e+00 2.96 -3.060064884e+00 -3.930631085e+00 -4.097373232e+00 2.98 -2.987263444e+00 -3.869099739e+00 -4.046013963e+00 3.00 -2.913597397e+00 -3.805510849e+00 -3.993170463e+00 3.02 -2.839094031e+00 -3.740054751e+00 -3.938940410e+00 3.04 -2.763789026e+00 -3.672918957e+00 -3.883429257e+00 3.06 -2.687728994e+00 -3.604283266e+00 -3.826752823e+00 3.08 -2.610966498e+00 -3.534314209e+00 -3.769036250e+00 3.10 -2.533559717e+00 -3.463161953e+00 -3.710411567e+00 3.12 -2.455563344e+00 -3.390959114e+00 -3.651013298e+00 3.14 -2.377030326e+00 -3.317824500e+00 -3.590975009e+00 3.16 -2.298006280e+00 -3.243861759e+00 -3.530413848e+00 3.18 -2.218531234e+00 -3.169169615e+00 -3.469428943e+00 3.20 -2.138642625e+00 -3.093840597e+00 -3.408084032e+00 3.22 -2.058380362e+00 -3.017972676e+00 -3.346411429e+00 3.24 -1.977790571e+00 -2.941670972e+00 -3.284402808e+00 3.26 -1.896936684e+00 -2.865053945e+00 -3.222018094e+00 3.28 -1.815907032e+00 -2.788254839e+00 -3.159192049e+00 3.30 -1.734821389e+00 -2.711420646e+00 -3.095845830e+00 3.32 -1.653838626e+00 -2.634710907e+00 -3.031894342e+00 3.34 -1.573161940e+00 -2.558293986e+00 -2.967264724e+00 3.36 -1.493035985e+00 -2.482333929e+00 -2.901893959e+00 3.38 -1.413746275e+00 -2.406991060e+00 -2.835746503e+00 3.40 -1.335606825e+00 -2.332403790e+00 -2.768803982e+00 3.42 -1.258952446e+00 -2.258691521e+00 -2.701074128e+00 3.44 -1.184120802e+00 -2.185942105e+00 -2.632584068e+00 3.46 -1.111437229e+00 -2.114213409e+00 -2.563376806e+00 3.48 -1.041202668e+00 -2.043529672e+00 -2.493503702e+00 3.50 -9.736780220e-01 -1.973886912e+00 -2.423025272e+00 3.52 -9.090794399e-01 -1.905253727e+00 -2.352003690e+00 3.54 -8.475731828e-01 -1.837577901e+00 -2.280501739e+00 3.56 -7.892767064e-01 -1.770792995e+00 -2.208583239e+00 3.58 -7.342624273e-01 -1.704824387e+00 -2.136312052e+00 3.60 -6.825616314e-01 -1.639593502e+00 -2.063753124e+00 3.62 -6.341660295e-01 -1.575030208e+00 -1.990978407e+00 3.64 -5.890354205e-01 -1.511074360e+00 -1.918070000e+00 3.66 -5.470932732e-01 -1.447686909e+00 -1.845123643e+00 3.68 -5.082328167e-01 -1.384852086e+00 -1.772254161e+00 3.70 -4.723142570e-01 -1.322587097e+00 -1.699599741e+00 3.72 -4.391705756e-01 -1.260942680e+00 -1.627323465e+00 3.74 -4.086096513e-01 -1.200009719e+00 -1.555615749e+00 3.76 -3.804213475e-01 -1.139914952e+00 -1.484688666e+00 3.78 -3.543878630e-01 -1.080823557e+00 -1.414779784e+00 3.80 -3.302885065e-01 -1.022931927e+00 -1.346138300e+00 3.82 -3.079124998e-01 -9.664580726e-01 -1.279023149e+00 3.84 -2.870633084e-01 -9.116341560e-01 -1.213690791e+00 3.86 -2.675667060e-01 -8.586895889e-01 -1.150383721e+00 3.88 -2.492739925e-01 -8.078394099e-01 -1.089321441e+00 3.90 -2.320651063e-01 -7.592692711e-01 -1.030689664e+00 3.92 -2.158477103e-01 -7.131277519e-01 -9.746354204e-01 3.94 -2.005566005e-01 -6.695127679e-01 -9.212572382e-01 3.96 -1.861477058e-01 -6.284761514e-01 -8.706097057e-01 3.98 -1.725953900e-01 -5.900143062e-01 -8.226953762e-01 4.00 -1.598847546e-01 -5.540782879e-01 -7.774753588e-01 4.02 -1.480054735e-01 -5.205770321e-01 -7.348675741e-01 4.04 -1.369473480e-01 -4.893858741e-01 -6.947575767e-01 4.06 -1.266946066e-01 -4.603546198e-01 -6.570019606e-01 4.08 -1.172243538e-01 -4.333152053e-01 -6.214374272e-01 4.10 -1.085033179e-01 -4.080903524e-01 -5.878855420e-01 4.12 -1.004895595e-01 -3.844992928e-01 -5.561624649e-01 4.14 -9.313300647e-02 -3.623632192e-01 -5.260799980e-01 4.16 -8.637836731e-02 -3.415095613e-01 -4.974538357e-01 4.18 -8.016654692e-02 -3.217753798e-01 -4.701067043e-01 4.20 -7.443791165e-02 -3.030101728e-01 -4.438715706e-01 4.22 -6.913425640e-02 -2.850787212e-01 -4.185973961e-01 4.24 -6.420077566e-02 -2.678611767e-01 -3.941487225e-01 4.26 -5.958702906e-02 -2.512555152e-01 -3.704105280e-01 4.28 -5.524917327e-02 -2.351785849e-01 -3.472906016e-01 4.30 -5.115012994e-02 -2.195672045e-01 -3.247207999e-01 4.32 -4.725941154e-02 -2.043776888e-01 -3.026584967e-01 4.34 -4.355389406e-02 -1.895880371e-01 -2.810896812e-01 4.36 -4.001686700e-02 -1.751947318e-01 -2.600247673e-01 4.38 -3.663799117e-02 -1.612123403e-01 -2.394986406e-01 4.40 -3.341257878e-02 -1.476719713e-01 -2.195689248e-01 4.42 -3.034032574e-02 -1.346161562e-01 -2.003085788e-01 4.44 -2.742454305e-02 -1.220969173e-01 -1.818034709e-01 4.46 -2.467041065e-02 -1.101685502e-01 -1.641420444e-01 4.48 -2.208406156e-02 -9.888498462e-02 -1.474107585e-01 4.50 -1.967077707e-02 -8.829363548e-02 -1.316857592e-01 4.52 -1.743521295e-02 -7.843280957e-02 -1.170290989e-01 4.54 -1.537986411e-02 -6.932755146e-02 -1.034825981e-01 4.56 -1.350477458e-02 -6.098956188e-02 -9.106773572e-02 4.58 -1.180707717e-02 -5.341556297e-02 -7.978243751e-02 4.60 -1.028131683e-02 -4.658890494e-02 -6.960431721e-02 4.62 -8.919715427e-03 -4.048088581e-02 -6.049301261e-02 4.64 -7.712626419e-03 -3.505306907e-02 -5.239331437e-02 4.66 -6.648984550e-03 -3.026020265e-02 -4.523855594e-02 4.68 -5.716939602e-03 -2.605241048e-02 -3.895505868e-02 4.70 -4.904275750e-03 -2.237693904e-02 -3.346519591e-02 4.72 -4.198854364e-03 -1.918100327e-02 -2.869020244e-02 4.74 -3.588938537e-03 -1.641362611e-02 -2.455425325e-02 4.76 -3.063388467e-03 -1.402587891e-02 -2.098438085e-02 4.78 -2.611859534e-03 -1.197194791e-02 -1.791268375e-02 4.80 -2.224910646e-03 -1.020979560e-02 -1.527679857e-02 4.82 -1.893994204e-03 -8.701188863e-03 -1.301984809e-02 4.84 -1.611507065e-03 -7.412020283e-03 -1.109099720e-02 4.86 -1.370702777e-03 -6.311945071e-03 -9.444959634e-03 4.88 -1.165669768e-03 -5.374323673e-03 -8.041942367e-03 4.90 -9.912490422e-04 -4.575867269e-03 -6.847136480e-03 4.92 -8.429740073e-04 -3.896390406e-03 -5.830358214e-03 4.94 -7.169878387e-04 -3.318438412e-03 -4.965499855e-03 4.96 -6.099717422e-04 -2.826976265e-03 -4.230068101e-03 4.98 -5.190856836e-04 -2.409126729e-03 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