# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Nb # implementation = 2022--Mendelev-M-I--Ni-Nb--LAMMPS--ipr1 # composition = NbNi3 # 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 2024-11-27 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 nan nan nan 1.02 nan nan nan 1.04 7.140306085e+04 nan nan 1.06 6.571879024e+04 nan nan 1.08 6.045030752e+04 nan nan 1.10 5.556027348e+04 nan nan 1.12 5.101530775e+04 nan nan 1.14 4.678554694e+04 nan nan 1.16 4.284418015e+04 6.486168696e+04 7.336701011e+04 1.18 3.916725047e+04 6.007373686e+04 6.815066334e+04 1.20 3.573324402e+04 5.560169825e+04 6.327832849e+04 1.22 3.252287971e+04 5.142017907e+04 5.872251453e+04 1.24 2.951868068e+04 4.750622419e+04 5.445831374e+04 1.26 2.670464855e+04 4.383892950e+04 5.046287988e+04 1.28 2.406607681e+04 4.039930844e+04 4.671540065e+04 1.30 2.158943080e+04 3.717007411e+04 4.319688403e+04 1.32 1.926236238e+04 3.413532274e+04 3.989003490e+04 1.34 1.707364747e+04 3.128048185e+04 3.677915039e+04 1.36 1.501310051e+04 2.859233088e+04 3.384992791e+04 1.38 1.308447874e+04 2.605897961e+04 3.108936080e+04 1.40 1.141773062e+04 2.366960548e+04 2.848564592e+04 1.42 1.000282073e+04 2.141429928e+04 2.602798802e+04 1.44 8.791952088e+03 1.928395918e+04 2.370642634e+04 1.46 7.747255670e+03 1.727023949e+04 2.151177707e+04 1.48 6.838616077e+03 1.536551258e+04 1.943559681e+04 1.50 6.041953062e+03 1.356359024e+04 1.747005881e+04 1.52 5.337955014e+03 1.195696453e+04 1.560788437e+04 1.54 4.711095772e+03 1.057826330e+04 1.384233777e+04 1.56 4.148860034e+03 9.387004251e+03 1.223883773e+04 1.58 3.641120296e+03 8.350518789e+03 1.085815247e+04 1.60 3.179584408e+03 7.442390534e+03 9.661961376e+03 1.62 2.757460732e+03 6.641184212e+03 8.618831661e+03 1.64 2.369179719e+03 5.929448481e+03 7.703172025e+03 1.66 2.010167212e+03 5.292956754e+03 6.894121066e+03 1.68 1.676651742e+03 4.720083269e+03 6.174648222e+03 1.70 1.365494063e+03 4.201272298e+03 5.530804395e+03 1.72 1.074071651e+03 3.728664614e+03 4.951091441e+03 1.74 8.223234581e+02 3.295789256e+03 4.426013709e+03 1.76 6.257819809e+02 2.897312637e+03 3.947719457e+03 1.78 4.729574017e+02 2.528818198e+03 3.509690253e+03 1.80 3.546660707e+02 2.186612621e+03 3.106497788e+03 1.82 2.635827667e+02 1.867581318e+03 2.733615920e+03 1.84 1.938613373e+02 1.569094432e+03 2.387263838e+03 1.86 1.408402485e+02 1.288919365e+03 2.064265188e+03 1.88 1.008132563e+02 1.025651539e+03 1.761942533e+03 1.90 7.085237728e+01 8.022845618e+02 1.478036870e+03 1.92 4.864129441e+01 6.245263038e+02 1.210653851e+03 1.94 3.234848269e+01 4.834948709e+02 9.617521645e+02 1.96 2.053630717e+01 3.719813044e+02 7.563115581e+02 1.98 1.208556366e+01 2.841471081e+02 5.919056265e+02 2.00 6.129968096e+00 2.152675945e+02 4.607493593e+02 2.02 2.003770477e+00 1.615223330e+02 3.564848484e+02 2.04 -8.003382493e-01 1.198223296e+02 2.739208532e+02 2.06 -2.665381506e+00 8.767171791e+01 2.088209957e+02 2.08 -3.877672889e+00 6.305839199e+01 1.577341919e+02 2.10 -4.648541573e+00 4.436441783e+01 1.178543298e+02 2.12 -5.130925516e+00 3.029727628e+01 8.691169346e+01 2.14 -5.432492630e+00 1.982281845e+01 6.306714854e+01 2.16 -5.626045173e+00 1.211294441e+01 4.482874852e+01 2.18 -5.758020151e+00 6.511159774e+00 3.099533763e+01 2.20 -5.855174041e+00 2.500119984e+00 2.060231499e+01 2.22 -5.929890595e+00 -3.250635594e-01 1.287759957e+01 2.24 -5.985485869e+00 -2.278753215e+00 7.205705726e+00 2.26 -6.022512043e+00 -3.602643297e+00 3.098439182e+00 2.28 -6.041850626e+00 -4.480509253e+00 1.707343309e-01 2.30 -6.045497544e+00 -5.050324461e+00 -1.879195025e+00 2.32 -6.036290148e+00 -5.414108872e+00 -3.286602196e+00 2.34 -6.017401220e+00 -5.645493872e+00 -4.233156536e+00 2.36 -5.992247784e+00 -5.795674795e+00 -4.857154796e+00 2.38 -5.964033408e+00 -5.898560074e+00 -5.262111235e+00 2.40 -5.935363761e+00 -5.974667817e+00 -5.523758026e+00 2.42 -5.907718869e+00 -6.034318707e+00 -5.695717575e+00 2.44 -5.881240901e+00 -6.080958171e+00 -5.814398815e+00 2.46 -5.855120049e+00 -6.115509901e+00 -5.903018891e+00 2.48 -5.828219117e+00 -6.138549610e+00 -5.974630723e+00 2.50 -5.799827261e+00 -6.150789060e+00 -6.034712237e+00 2.52 -5.769659254e+00 -6.153001103e+00 -6.084016765e+00 2.54 -5.737719857e+00 -6.146021153e+00 -6.122033875e+00 2.56 -5.704192856e+00 -6.131151269e+00 -6.148382207e+00 2.58 -5.668899492e+00 -6.110070044e+00 -6.163261402e+00 2.60 -5.630784311e+00 -6.084361924e+00 -6.167336342e+00 2.62 -5.588332724e+00 -6.055223460e+00 -6.161797772e+00 2.64 -5.539888678e+00 -6.023105815e+00 -6.148395001e+00 2.66 -5.484290240e+00 -5.987897377e+00 -6.128996941e+00 2.68 -5.421350951e+00 -5.949215887e+00 -6.105314714e+00 2.70 -5.351628806e+00 -5.906811384e+00 -6.078712882e+00 2.72 -5.276195651e+00 -5.860955043e+00 -6.049893176e+00 2.74 -5.196413644e+00 -5.812412610e+00 -6.018858317e+00 2.76 -5.113526862e+00 -5.762370074e+00 -5.985101050e+00 2.78 -5.028513246e+00 -5.712289808e+00 -5.947992857e+00 2.80 -4.942074297e+00 -5.663566888e+00 -5.907120327e+00 2.82 -4.854771931e+00 -5.616979417e+00 -5.862613853e+00 2.84 -4.767082714e+00 -5.572517313e+00 -5.815080842e+00 2.86 -4.679399468e+00 -5.529494043e+00 -5.765403807e+00 2.88 -4.592026023e+00 -5.486773949e+00 -5.714344021e+00 2.90 -4.505169957e+00 -5.443216690e+00 -5.662025852e+00 2.92 -4.418950303e+00 -5.397974579e+00 -5.608053100e+00 2.94 -4.333421305e+00 -5.350438028e+00 -5.551803601e+00 2.96 -4.248610230e+00 -5.300134409e+00 -5.492662401e+00 2.98 -4.164513920e+00 -5.246727175e+00 -5.430464143e+00 3.00 -4.081056552e+00 -5.190015298e+00 -5.365490768e+00 3.02 -3.998127161e+00 -5.129823741e+00 -5.298268179e+00 3.04 -3.915654970e+00 -5.066021243e+00 -5.229471338e+00 3.06 -3.833599537e+00 -4.998577099e+00 -5.159849979e+00 3.08 -3.751937901e+00 -4.927585428e+00 -5.090032537e+00 3.10 -3.670680078e+00 -4.853267985e+00 -5.020510196e+00 3.12 -3.589879166e+00 -4.775955458e+00 -4.951646729e+00 3.14 -3.509633103e+00 -4.696072195e+00 -4.883640274e+00 3.16 -3.430075743e+00 -4.614052422e+00 -4.816551470e+00 3.18 -3.351354728e+00 -4.530304203e+00 -4.750337941e+00 3.20 -3.273593499e+00 -4.445236207e+00 -4.684892299e+00 3.22 -3.196836057e+00 -4.359251674e+00 -4.620059149e+00 3.24 -3.121030648e+00 -4.272740094e+00 -4.555649256e+00 3.26 -3.046108694e+00 -4.186068660e+00 -4.491454648e+00 3.28 -2.972011259e+00 -4.099573909e+00 -4.427263630e+00 3.30 -2.898692322e+00 -4.013554015e+00 -4.362874587e+00 3.32 -2.826121369e+00 -3.928262186e+00 -4.298107370e+00 3.34 -2.754285360e+00 -3.843901624e+00 -4.232810972e+00 3.36 -2.683189298e+00 -3.760622524e+00 -4.166866120e+00 3.38 -2.612854852e+00 -3.678521589e+00 -4.100181304e+00 3.40 -2.543319316e+00 -3.597644552e+00 -4.032680738e+00 3.42 -2.474634147e+00 -3.517992186e+00 -3.964294114e+00 3.44 -2.406862593e+00 -3.439530333e+00 -3.894983239e+00 3.46 -2.340076382e+00 -3.362204321e+00 -3.824734667e+00 3.48 -2.274352737e+00 -3.285950036e+00 -3.753516145e+00 3.50 -2.209773938e+00 -3.210686986e+00 -3.681280293e+00 3.52 -2.146425156e+00 -3.136321585e+00 -3.608020525e+00 3.54 -2.084391643e+00 -3.062759041e+00 -3.533781204e+00 3.56 -2.023755901e+00 -2.989917840e+00 -3.458657300e+00 3.58 -1.964594836e+00 -2.917746866e+00 -3.382794373e+00 3.60 -1.906976987e+00 -2.846245266e+00 -3.306389147e+00 3.62 -1.850959932e+00 -2.775483170e+00 -3.229690384e+00 3.64 -1.796587963e+00 -2.705585879e+00 -3.152984242e+00 3.66 -1.743890167e+00 -2.636679097e+00 -3.076560008e+00 3.68 -1.692879009e+00 -2.568859314e+00 -3.000697743e+00 3.70 -1.643549567e+00 -2.502174362e+00 -2.925662238e+00 3.72 -1.595879536e+00 -2.436648870e+00 -2.851697089e+00 3.74 -1.549830164e+00 -2.372304878e+00 -2.779019072e+00 3.76 -1.505348250e+00 -2.309162438e+00 -2.707813022e+00 3.78 -1.462369384e+00 -2.247239476e+00 -2.638227448e+00 3.80 -1.420822575e+00 -2.186551710e+00 -2.570371110e+00 3.82 -1.380636461e+00 -2.127112640e+00 -2.504310791e+00 3.84 -1.341747009e+00 -2.068933577e+00 -2.440070514e+00 3.86 -1.304096329e+00 -2.012023725e+00 -2.377632469e+00 3.88 -1.267612970e+00 -1.956390285e+00 -2.316939901e+00 3.90 -1.232202300e+00 -1.902038564e+00 -2.257902245e+00 3.92 -1.197740649e+00 -1.848972078e+00 -2.200402785e+00 3.94 -1.164072198e+00 -1.797192617e+00 -2.144309136e+00 3.96 -1.131037857e+00 -1.746700252e+00 -2.089486837e+00 3.98 -1.098503941e+00 -1.697493248e+00 -2.035816381e+00 4.00 -1.066362091e+00 -1.649567860e+00 -1.983212773e+00 4.02 -1.034527848e+00 -1.602917972e+00 -1.931623784e+00 4.04 -1.002940639e+00 -1.557534539e+00 -1.881005665e+00 4.06 -9.715621131e-01 -1.513404800e+00 -1.831320138e+00 4.08 -9.403740077e-01 -1.470511208e+00 -1.782535750e+00 4.10 -9.093759102e-01 -1.428830042e+00 -1.734628827e+00 4.12 -8.785829533e-01 -1.388329643e+00 -1.687583935e+00 4.14 -8.480234718e-01 -1.348968222e+00 -1.641393730e+00 4.16 -8.177366520e-01 -1.310691201e+00 -1.596058080e+00 4.18 -7.877702059e-01 -1.273430176e+00 -1.551582333e+00 4.20 -7.581780728e-01 -1.237115143e+00 -1.507974599e+00 4.22 -7.290181985e-01 -1.201683134e+00 -1.465241898e+00 4.24 -7.003503837e-01 -1.167076470e+00 -1.423385038e+00 4.26 -6.722342231e-01 -1.133241740e+00 -1.382392637e+00 4.28 -6.447271523e-01 -1.100130861e+00 -1.342243601e+00 4.30 -6.178826020e-01 -1.067700297e+00 -1.302916737e+00 4.32 -5.917482631e-01 -1.035909652e+00 -1.264392425e+00 4.34 -5.663644786e-01 -1.004720189e+00 -1.226652848e+00 4.36 -5.417627634e-01 -9.740964732e-01 -1.189682207e+00 4.38 -5.179643545e-01 -9.440146033e-01 -1.153466925e+00 4.40 -4.949790294e-01 -9.144635840e-01 -1.117995810e+00 4.42 -4.728038078e-01 -8.854434325e-01 -1.083260204e+00 4.44 -4.514218909e-01 -8.569633434e-01 -1.049254072e+00 4.46 -4.308016386e-01 -8.290399610e-01 -1.015974060e+00 4.48 -4.108955570e-01 -8.016957525e-01 -9.834194781e-01 4.50 -3.916438016e-01 -7.749574659e-01 -9.515922333e-01 4.52 -3.729905415e-01 -7.488547128e-01 -9.204966710e-01 4.54 -3.548900364e-01 -7.234185713e-01 -8.901393363e-01 4.56 -3.373056466e-01 -6.986803520e-01 -8.605286319e-01 4.58 -3.202088603e-01 -6.746703381e-01 -8.316743670e-01 4.60 -3.035784285e-01 -6.514166391e-01 -8.035871781e-01 4.62 -2.874000769e-01 -6.289440877e-01 -7.762778139e-01 4.64 -2.716669095e-01 -6.072731517e-01 -7.497562701e-01 4.66 -2.563758163e-01 -5.864188755e-01 -7.240307537e-01 4.68 -2.415312638e-01 -5.663898242e-01 -6.991064659e-01 4.70 -2.271429892e-01 -5.471870238e-01 -6.749841905e-01 4.72 -2.132208702e-01 -5.288030045e-01 -6.516586651e-01 4.74 -1.997862686e-01 -5.112205293e-01 -6.291167197e-01 4.76 -1.868552566e-01 -4.944112265e-01 -6.073351665e-01 4.78 -1.744394327e-01 -4.783351633e-01 -5.862784254e-01 4.80 -1.625996309e-01 -4.629385732e-01 -5.658958607e-01 4.82 -1.510076337e-01 -4.481534733e-01 -5.461201622e-01 4.84 -1.400152977e-01 -4.339077237e-01 -5.268795554e-01 4.86 -1.301260376e-01 -4.201319451e-01 -5.081109450e-01 4.88 -1.216731125e-01 -4.067625511e-01 -4.897599461e-01 4.90 -1.145669100e-01 -3.937439961e-01 -4.717792591e-01 4.92 -1.080361057e-01 -3.810143142e-01 -4.541277963e-01 4.94 -1.015613011e-01 -3.685315299e-01 -4.367698065e-01 4.96 -9.378617942e-02 -3.562508441e-01 -4.196733993e-01 4.98 -8.405918462e-02 -3.440385664e-01 -4.028089428e-01 5.00 -7.244677738e-02 -3.319359376e-01 -3.861474039e-01 5.02 -5.992536969e-02 -3.200001114e-01 -3.696593938e-01 5.04 -4.796876453e-02 -3.082555906e-01 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