# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb3V # 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 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 2.364482661e+02 nan nan 1.06 2.230741311e+02 nan nan 1.08 2.103723271e+02 nan nan 1.10 1.983108533e+02 nan nan 1.12 1.868591972e+02 2.458456530e+02 nan 1.14 1.759882656e+02 2.329802788e+02 nan 1.16 1.656703191e+02 2.207159336e+02 2.136963088e+02 1.18 1.558789091e+02 2.090258889e+02 2.030596480e+02 1.20 1.465888179e+02 1.978845858e+02 1.928885425e+02 1.22 1.377760018e+02 1.872675839e+02 1.831638867e+02 1.24 1.294175368e+02 1.771515116e+02 1.738673320e+02 1.26 1.214915669e+02 1.675140195e+02 1.649812581e+02 1.28 1.139772543e+02 1.583337355e+02 1.564887439e+02 1.30 1.068547329e+02 1.495902216e+02 1.483735407e+02 1.32 1.001050630e+02 1.412639335e+02 1.406200456e+02 1.34 9.371018881e+01 1.333361808e+02 1.332132765e+02 1.36 8.765289747e+01 1.257890902e+02 1.261388478e+02 1.38 8.191678024e+01 1.186055694e+02 1.193829473e+02 1.40 7.648619545e+01 1.117692735e+02 1.129323135e+02 1.42 7.134623304e+01 1.052645716e+02 1.067742143e+02 1.44 6.648268091e+01 9.907651646e+01 1.008964263e+02 1.46 6.188199272e+01 9.319081430e+01 9.528721488e+01 1.48 5.753125723e+01 8.759379638e+01 8.993531509e+01 1.50 5.341816901e+01 8.227239188e+01 8.482991335e+01 1.52 4.953100058e+01 7.721410190e+01 7.996062978e+01 1.54 4.585857572e+01 7.240697457e+01 7.531750120e+01 1.56 4.239024416e+01 6.783958133e+01 7.089096483e+01 1.58 3.911585724e+01 6.350099421e+01 6.667184265e+01 1.60 3.602574493e+01 5.938076410e+01 6.265132628e+01 1.62 3.311069367e+01 5.546890001e+01 5.882096257e+01 1.64 3.036192540e+01 5.175584922e+01 5.517263957e+01 1.66 2.777107744e+01 4.823247826e+01 5.169857326e+01 1.68 2.533018341e+01 4.489005480e+01 4.839129459e+01 1.70 2.303165489e+01 4.172023025e+01 4.524363719e+01 1.72 2.086826403e+01 3.871502318e+01 4.224872542e+01 1.74 1.883312687e+01 3.586680345e+01 3.939996299e+01 1.76 1.691968754e+01 3.316827694e+01 3.669102193e+01 1.78 1.512170304e+01 3.061247114e+01 3.411583208e+01 1.80 1.343322883e+01 2.819272113e+01 3.166857090e+01 1.82 1.184860503e+01 2.590265638e+01 2.934365375e+01 1.84 1.036244322e+01 2.373618793e+01 2.713572447e+01 1.86 8.969613951e+00 2.168749633e+01 2.503964640e+01 1.88 7.665234700e+00 1.975101988e+01 2.305049367e+01 1.90 6.444658449e+00 1.792144360e+01 2.116354295e+01 1.92 5.303462773e+00 1.619368846e+01 1.937426535e+01 1.94 4.237439414e+00 1.456290128e+01 1.767831878e+01 1.96 3.242584344e+00 1.302444488e+01 1.607154054e+01 1.98 2.315088274e+00 1.157388880e+01 1.454994021e+01 2.00 1.451327593e+00 1.020700036e+01 1.310969278e+01 2.02 6.478557363e-01 8.919736045e+00 1.174713214e+01 2.04 -9.860507156e-02 7.708233397e+00 1.045874474e+01 2.06 -7.911716880e-01 6.568803131e+00 9.241163475e+00 2.08 -1.432807558e+00 5.497921648e+00 8.091161921e+00 2.10 -2.026329891e+00 4.492223868e+00 7.005648680e+00 2.12 -2.574416500e+00 3.548496348e+00 5.981662004e+00 2.14 -3.079612330e+00 2.663670719e+00 5.016364615e+00 2.16 -3.544335692e+00 1.834817387e+00 4.107038720e+00 2.18 -3.970884207e+00 1.059139513e+00 3.251081226e+00 2.20 -4.361440486e+00 3.339672472e-01 2.445999143e+00 2.22 -4.718077541e+00 -3.432477874e-01 1.689405158e+00 2.24 -5.042763954e+00 -9.749377792e-01 9.790133868e-01 2.26 -5.337368812e+00 -1.563423781e+00 3.126352892e-01 2.28 -5.603666408e+00 -2.110920551e+00 -3.118242556e-01 2.30 -5.843340736e+00 -2.619541186e+00 -8.963707228e-01 2.32 -6.057989774e+00 -3.091301554e+00 -1.442923568e+00 2.34 -6.249129575e+00 -3.528124539e+00 -1.953319711e+00 2.36 -6.418198163e+00 -3.931844107e+00 -2.429316887e+00 2.38 -6.566559263e+00 -4.304209192e+00 -2.872596864e+00 2.40 -6.695505844e+00 -4.646887422e+00 -3.284768535e+00 2.42 -6.806263515e+00 -4.961468678e+00 -3.667370893e+00 2.44 -6.899993753e+00 -5.249468514e+00 -4.021875770e+00 2.46 -6.977796989e+00 -5.512331415e+00 -4.349690984e+00 2.48 -7.040715548e+00 -5.751433927e+00 -4.652162576e+00 2.50 -7.089736458e+00 -5.968087646e+00 -4.930577326e+00 2.52 -7.125794128e+00 -6.163542089e+00 -5.186165421e+00 2.54 -7.149772897e+00 -6.338987426e+00 -5.420102704e+00 2.56 -7.162509476e+00 -6.495557112e+00 -5.633512929e+00 2.58 -7.164795268e+00 -6.634330395e+00 -5.827469920e+00 2.60 -7.157378581e+00 -6.756334723e+00 -6.002999652e+00 2.62 -7.140966751e+00 -6.862548042e+00 -6.161082250e+00 2.64 -7.116228146e+00 -6.953901000e+00 -6.302653911e+00 2.66 -7.083794097e+00 -7.031279054e+00 -6.428608747e+00 2.68 -7.044260726e+00 -7.095524492e+00 -6.539800559e+00 2.70 -6.998190696e+00 -7.147438355e+00 -6.637044547e+00 2.72 -6.946114876e+00 -7.187782294e+00 -6.721118944e+00 2.74 -6.888533933e+00 -7.217280333e+00 -6.792766595e+00 2.76 -6.825919844e+00 -7.236620561e+00 -6.852696471e+00 2.78 -6.758717342e+00 -7.246456755e+00 -6.901585123e+00 2.80 -6.687345292e+00 -7.247409925e+00 -6.940078085e+00 2.82 -6.612198005e+00 -7.240069799e+00 -6.968791217e+00 2.84 -6.533646492e+00 -7.224996243e+00 -6.988312001e+00 2.86 -6.452039650e+00 -7.202720613e+00 -6.999200784e+00 2.88 -6.367705407e+00 -7.173747060e+00 -7.001991972e+00 2.90 -6.280951800e+00 -7.138553767e+00 -6.997195185e+00 2.92 -6.192068013e+00 -7.097594139e+00 -6.985296360e+00 2.94 -6.101325359e+00 -7.051297940e+00 -6.966758814e+00 2.96 -6.008975431e+00 -7.000072380e+00 -6.942024270e+00 2.98 -5.915065409e+00 -6.944303154e+00 -6.911513838e+00 3.00 -5.819631625e+00 -6.884355437e+00 -6.875628961e+00 3.02 -5.723884815e+00 -6.820574836e+00 -6.834752329e+00 3.04 -5.627396693e+00 -6.753288296e+00 -6.789248750e+00 3.06 -5.530349702e+00 -6.682804973e+00 -6.739465994e+00 3.08 -5.432914128e+00 -6.609417065e+00 -6.685735599e+00 3.10 -5.335248768e+00 -6.533400603e+00 -6.628373656e+00 3.12 -5.237501570e+00 -6.455016217e+00 -6.567681548e+00 3.14 -5.139810244e+00 -6.374509855e+00 -6.503946676e+00 3.16 -5.042302842e+00 -6.292113481e+00 -6.437443145e+00 3.18 -4.945098313e+00 -6.208045740e+00 -6.368432432e+00 3.20 -4.848307029e+00 -6.122512585e+00 -6.297164013e+00 3.22 -4.752031293e+00 -6.035707891e+00 -6.223875982e+00 3.24 -4.656365816e+00 -5.947814025e+00 -6.148795628e+00 3.26 -4.561398176e+00 -5.859002404e+00 -6.072139996e+00 3.28 -4.467209258e+00 -5.769434021e+00 -5.994116422e+00 3.30 -4.373873668e+00 -5.679259947e+00 -5.914923033e+00 3.32 -4.281460132e+00 -5.588621814e+00 -5.834749235e+00 3.34 -4.190031877e+00 -5.497652274e+00 -5.753776166e+00 3.36 -4.099646993e+00 -5.406475435e+00 -5.672177125e+00 3.38 -4.010358780e+00 -5.315207282e+00 -5.590117972e+00 3.40 -3.922216077e+00 -5.223956072e+00 -5.507757502e+00 3.42 -3.835176468e+00 -5.132822720e+00 -5.425247784e+00 3.44 -3.746645824e+00 -5.041901156e+00 -5.342734471e+00 3.46 -3.653227944e+00 -4.951278673e+00 -5.260357073e+00 3.48 -3.569875576e+00 -4.861036257e+00 -5.178249192e+00 3.50 -3.488654431e+00 -4.771248902e+00 -5.096538708e+00 3.52 -3.408766944e+00 -4.681985907e+00 -5.015347932e+00 3.54 -3.330240019e+00 -4.593311159e+00 -4.934793685e+00 3.56 -3.253098218e+00 -4.505283409e+00 -4.854987335e+00 3.58 -3.177363973e+00 -4.417956527e+00 -4.776034756e+00 3.60 -3.103057789e+00 -4.331379746e+00 -4.698036208e+00 3.62 -3.030198444e+00 -4.245591316e+00 -4.621086132e+00 3.64 -2.958803164e+00 -4.159289782e+00 -4.545272845e+00 3.66 -2.888887797e+00 -4.066532090e+00 -4.470678115e+00 3.68 -2.820466966e+00 -3.976709431e+00 -4.397376622e+00 3.70 -2.753554215e+00 -3.895251453e+00 -4.325435261e+00 3.72 -2.688162132e+00 -3.814719712e+00 -4.254912309e+00 3.74 -2.624302455e+00 -3.735138262e+00 -4.185856421e+00 3.76 -2.561986163e+00 -3.656528031e+00 -4.118305464e+00 3.78 -2.501223539e+00 -3.578906978e+00 -4.052285192e+00 3.80 -2.442024198e+00 -3.502290236e+00 -3.987807771e+00 3.82 -2.384397091e+00 -3.426690241e+00 -3.924870201e+00 3.84 -2.328350456e+00 -3.352116865e+00 -3.863452680e+00 3.86 -2.273891726e+00 -3.278577531e+00 -3.803516998e+00 3.88 -2.221027367e+00 -3.206077324e+00 -3.745005077e+00 3.90 -2.169762640e+00 -3.134619091e+00 -3.687837815e+00 3.92 -2.120101270e+00 -3.064203545e+00 -3.631914402e+00 3.94 -2.072044998e+00 -2.994829346e+00 -3.577112356e+00 3.96 -2.025592993e+00 -2.926493185e+00 -3.523288475e+00 3.98 -1.980741098e+00 -2.859189864e+00 -3.470280980e+00 4.00 -1.937480881e+00 -2.792912358e+00 -3.417913023e+00 4.02 -1.895798464e+00 -2.727651882e+00 -3.365997712e+00 4.04 -1.855673095e+00 -2.663397950e+00 -3.314344694e+00 4.06 -1.817075454e+00 -2.600138424e+00 -3.262768141e+00 4.08 -1.779965699e+00 -2.537859563e+00 -3.211095819e+00 4.10 -1.744291257e+00 -2.476546068e+00 -3.159178619e+00 4.12 -1.709984470e+00 -2.416181121e+00 -3.106899704e+00 4.14 -1.676960205e+00 -2.356746432e+00 -3.054182198e+00 4.16 -1.645113677e+00 -2.298222271e+00 -3.000994296e+00 4.18 -1.614318808e+00 -2.240587522e+00 -2.947346724e+00 4.20 -1.584427573e+00 -2.183819730e+00 -2.892732650e+00 4.22 -1.555270861e+00 -2.127895165e+00 -2.834603450e+00 4.24 -1.526661446e+00 -2.072788905e+00 -2.773576333e+00 4.26 -1.498399571e+00 -2.018474936e+00 -2.719163974e+00 4.28 -1.470281412e+00 -1.964926296e+00 -2.665088671e+00 4.30 -1.442110308e+00 -1.912115261e+00 -2.611265613e+00 4.32 -1.413709982e+00 -1.860013586e+00 -2.557816931e+00 4.34 -1.384938337e+00 -1.808592839e+00 -2.504845661e+00 4.36 -1.355699841e+00 -1.757824823e+00 -2.452434255e+00 4.38 -1.325954268e+00 -1.707682144e+00 -2.400645542e+00 4.40 -1.295719892e+00 -1.658138921e+00 -2.349525331e+00 4.42 -1.265070099e+00 -1.609171705e+00 -2.299105800e+00 4.44 -1.234123672e+00 -1.560760622e+00 -2.249408933e+00 4.46 -1.203030292e+00 -1.512890770e+00 -2.200449517e+00 4.48 -1.171953771e+00 -1.465553915e+00 -2.152237471e+00 4.50 -1.141055806e+00 -1.418750464e+00 -2.104779470e+00 4.52 -1.110482661e+00 -1.372491707e+00 -2.058079992e+00 4.54 -1.080356282e+00 -1.326802252e+00 -2.012141933e+00 4.56 -1.050770277e+00 -1.281722506e+00 -1.966966954e+00 4.58 -1.021790195e+00 -1.237310973e+00 -1.922555673e+00 4.60 -9.934569172e-01 -1.193646052e+00 -1.878907780e+00 4.62 -9.657917162e-01 -1.150826892e+00 -1.836022118e+00 4.64 -9.388016782e-01 -1.108972806e+00 -1.793896741e+00 4.66 -9.124845329e-01 -1.068220739e+00 -1.752528976e+00 4.68 -8.868324041e-01 -1.028720364e+00 -1.711915469e+00 4.70 -8.618343865e-01 -9.906266250e-01 -1.672052237e+00 4.72 -8.374781251e-01 -9.540899458e-01 -1.632934713e+00 4.74 -8.137506776e-01 -9.192447915e-01 -1.594557789e+00 4.76 -7.906389358e-01 -8.861978011e-01 -1.556915862e+00 4.78 -7.681298114e-01 -8.550170766e-01 -1.520002864e+00 4.80 -7.462103101e-01 -8.257243156e-01 -1.483812311e+00 4.82 -7.248671684e-01 -7.982912039e-01 -1.448337327e+00 4.84 -7.021085846e-01 -7.726408503e-01 -1.413570686e+00 4.86 -6.605188603e-01 -7.486541963e-01 -1.379504839e+00 4.88 -2.928466949e-01 -7.261804596e-01 -1.346131943e+00 4.90 -2.508884210e-01 -7.050500155e-01 -1.313443893e+00 4.92 -2.438939769e-01 -6.850878144e-01 -1.281432346e+00 4.94 -2.370847956e-01 -6.661255296e-01 -1.250088746e+00 4.96 -2.304563590e-01 -6.480110476e-01 -1.219404350e+00 4.98 -2.240042433e-01 -6.306145309e-01 -1.189370247e+00 5.00 -2.177241179e-01 -6.138309413e-01 -1.159977381e+00 5.02 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