# 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 = TaV3 # 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 1.375254959e+02 nan nan 1.06 1.296061286e+02 nan nan 1.08 1.220744737e+02 nan nan 1.10 1.149130641e+02 nan nan 1.12 1.081051801e+02 1.488031399e+02 nan 1.14 1.016348180e+02 1.409460896e+02 nan 1.16 9.548666078e+01 1.334416347e+02 1.334193727e+02 1.18 8.964604986e+01 1.262752871e+02 1.266240918e+02 1.20 8.409895769e+01 1.194331192e+02 1.201220239e+02 1.22 7.883196162e+01 1.129017428e+02 1.139015578e+02 1.24 7.383221884e+01 1.066682892e+02 1.079515184e+02 1.26 6.908744237e+01 1.007203905e+02 1.022611511e+02 1.28 6.458587783e+01 9.504616081e+01 9.682010574e+01 1.30 6.031628133e+01 8.963417820e+01 9.161842284e+01 1.32 5.626789820e+01 8.447346787e+01 8.664651880e+01 1.34 5.243044253e+01 7.955348536e+01 8.189517243e+01 1.36 4.879407760e+01 7.486410053e+01 7.735551177e+01 1.38 4.534939706e+01 7.039558213e+01 7.301900129e+01 1.40 4.208740690e+01 6.613858289e+01 6.887742969e+01 1.42 3.899950814e+01 6.208412515e+01 6.492289800e+01 1.44 3.607748024e+01 5.822358700e+01 6.114780823e+01 1.46 3.331346514e+01 5.454868891e+01 5.754485229e+01 1.48 3.069995199e+01 5.105148082e+01 5.410700145e+01 1.50 2.822976252e+01 4.772432975e+01 5.082749602e+01 1.52 2.589603694e+01 4.455990779e+01 4.769983553e+01 1.54 2.369222048e+01 4.155118057e+01 4.471776921e+01 1.56 2.161205046e+01 3.869139609e+01 4.187528677e+01 1.58 1.964954386e+01 3.597407404e+01 3.916660957e+01 1.60 1.779898545e+01 3.339299542e+01 3.658618206e+01 1.62 1.605491640e+01 3.094219257e+01 3.412866361e+01 1.64 1.441212327e+01 2.861593958e+01 3.178892046e+01 1.66 1.286562764e+01 2.640874304e+01 2.956201818e+01 1.68 1.141067593e+01 2.431533308e+01 2.744321422e+01 1.70 1.004272985e+01 2.233065482e+01 2.542795081e+01 1.72 8.757457119e+00 2.044986008e+01 2.351184811e+01 1.74 7.550722623e+00 1.866829938e+01 2.169069759e+01 1.76 6.418579905e+00 1.698151429e+01 1.996045565e+01 1.78 5.357263039e+00 1.538523002e+01 1.831723748e+01 1.80 4.363178819e+00 1.387534827e+01 1.675731112e+01 1.82 3.432899291e+00 1.244794040e+01 1.527709177e+01 1.84 2.563154576e+00 1.109924081e+01 1.387313628e+01 1.86 1.750826011e+00 9.825640570e+00 1.254213782e+01 1.88 9.929395625e-01 8.623681280e+00 1.128092080e+01 1.90 2.866595210e-01 7.490049201e+00 1.008643590e+01 1.92 -3.707175366e-01 6.421569550e+00 8.955755357e+00 1.94 -9.817685420e-01 5.415201043e+00 7.886068366e+00 1.96 -1.548949479e+00 4.468030626e+00 6.874676666e+00 1.98 -2.074600692e+00 3.577268416e+00 5.918990289e+00 2.00 -2.560951985e+00 2.740242819e+00 5.016523467e+00 2.02 -3.010127488e+00 1.954395839e+00 4.164890674e+00 2.04 -3.424150328e+00 1.217278566e+00 3.361802829e+00 2.06 -3.804947105e+00 5.265468264e-01 2.605063624e+00 2.08 -4.154352169e+00 -1.200429940e-01 1.892565992e+00 2.10 -4.474111725e+00 -7.246379738e-01 1.222288704e+00 2.12 -4.765887757e+00 -1.289292526e+00 5.922930903e-01 2.14 -5.031261790e+00 -1.815972119e+00 7.198802234e-04 2.16 -5.271738490e+00 -2.306556859e+00 -5.542138405e-01 2.18 -5.488749107e+00 -2.762844931e+00 -1.074217562e+00 2.20 -5.683654779e+00 -3.186555913e+00 -1.560930173e+00 2.22 -5.857749685e+00 -3.579333963e+00 -2.015922682e+00 2.24 -6.012264070e+00 -3.942750879e+00 -2.440700836e+00 2.26 -6.148367140e+00 -4.278309043e+00 -2.836707644e+00 2.28 -6.267169825e+00 -4.587444260e+00 -3.205325808e+00 2.30 -6.369727430e+00 -4.871528471e+00 -3.547880060e+00 2.32 -6.457042172e+00 -5.131872379e+00 -3.865639418e+00 2.34 -6.530065603e+00 -5.369727959e+00 -4.159819355e+00 2.36 -6.589700929e+00 -5.586290879e+00 -4.431583889e+00 2.38 -6.636805233e+00 -5.782702824e+00 -4.682047593e+00 2.40 -6.672191591e+00 -5.960053729e+00 -4.912277530e+00 2.42 -6.696631109e+00 -6.119383925e+00 -5.123295124e+00 2.44 -6.710854861e+00 -6.261686205e+00 -5.316077947e+00 2.46 -6.715555745e+00 -6.387907801e+00 -5.491561449e+00 2.48 -6.711390261e+00 -6.498952293e+00 -5.650640624e+00 2.50 -6.698980203e+00 -6.595681432e+00 -5.794171605e+00 2.52 -6.678914287e+00 -6.678916904e+00 -5.922973209e+00 2.54 -6.651749697e+00 -6.749442012e+00 -6.037828414e+00 2.56 -6.618013568e+00 -6.808003299e+00 -6.139485790e+00 2.58 -6.578204403e+00 -6.855312106e+00 -6.228660868e+00 2.60 -6.532793426e+00 -6.892046064e+00 -6.306037462e+00 2.62 -6.482225871e+00 -6.918850532e+00 -6.372268937e+00 2.64 -6.426922222e+00 -6.936339971e+00 -6.427979433e+00 2.66 -6.367279388e+00 -6.945099271e+00 -6.473765036e+00 2.68 -6.303671829e+00 -6.945685020e+00 -6.510194915e+00 2.70 -6.236452634e+00 -6.938626719e+00 -6.537812401e+00 2.72 -6.165954544e+00 -6.924427957e+00 -6.557136039e+00 2.74 -6.092490935e+00 -6.903567531e+00 -6.568660587e+00 2.76 -6.016356746e+00 -6.876500523e+00 -6.572857987e+00 2.78 -5.937829378e+00 -6.843659334e+00 -6.570178290e+00 2.80 -5.857169540e+00 -6.805454676e+00 -6.561050549e+00 2.82 -5.774622062e+00 -6.762276521e+00 -6.545883680e+00 2.84 -5.690416667e+00 -6.714495017e+00 -6.525067281e+00 2.86 -5.604768706e+00 -6.662461361e+00 -6.498972428e+00 2.88 -5.517879866e+00 -6.606508637e+00 -6.467952434e+00 2.90 -5.429938831e+00 -6.546952621e+00 -6.432343579e+00 2.92 -5.341121927e+00 -6.484092556e+00 -6.392465814e+00 2.94 -5.251593719e+00 -6.418211887e+00 -6.348623431e+00 2.96 -5.161507598e+00 -6.349578970e+00 -6.301105712e+00 2.98 -5.071006320e+00 -6.278447755e+00 -6.250187549e+00 3.00 -4.980222535e+00 -6.205058434e+00 -6.196130040e+00 3.02 -4.889279278e+00 -6.129638067e+00 -6.139181059e+00 3.04 -4.798290443e+00 -6.052401177e+00 -6.079575804e+00 3.06 -4.707361228e+00 -5.973550323e+00 -6.017537322e+00 3.08 -4.616588563e+00 -5.893276653e+00 -5.953277012e+00 3.10 -4.526061510e+00 -5.811760421e+00 -5.886995108e+00 3.12 -4.435861646e+00 -5.729171496e+00 -5.818881138e+00 3.14 -4.346063428e+00 -5.645669842e+00 -5.749114370e+00 3.16 -4.256734538e+00 -5.561405978e+00 -5.677864230e+00 3.18 -4.167936210e+00 -5.476521418e+00 -5.605290710e+00 3.20 -4.079723542e+00 -5.391149095e+00 -5.531544749e+00 3.22 -3.992145797e+00 -5.305413763e+00 -5.456768608e+00 3.24 -3.905246685e+00 -5.219432385e+00 -5.381096215e+00 3.26 -3.819064642e+00 -5.133314499e+00 -5.304653505e+00 3.28 -3.733633093e+00 -5.047162575e+00 -5.227558736e+00 3.30 -3.648980718e+00 -4.961072349e+00 -5.149922792e+00 3.32 -3.565131708e+00 -4.875133146e+00 -5.071849471e+00 3.34 -3.482106025e+00 -4.789428190e+00 -4.993435761e+00 3.36 -3.399919673e+00 -4.704034896e+00 -4.914772089e+00 3.38 -3.318584972e+00 -4.619025153e+00 -4.835942573e+00 3.40 -3.238110857e+00 -4.534465590e+00 -4.757025247e+00 3.42 -3.158503203e+00 -4.450417833e+00 -4.678092271e+00 3.44 -3.079765182e+00 -4.366938747e+00 -4.599210139e+00 3.46 -3.001897673e+00 -4.284080673e+00 -4.520439860e+00 3.48 -2.924899726e+00 -4.201891645e+00 -4.441837130e+00 3.50 -2.848769104e+00 -4.120415603e+00 -4.363452491e+00 3.52 -2.773502914e+00 -4.039692594e+00 -4.285331477e+00 3.54 -2.699098348e+00 -3.959758964e+00 -4.207514741e+00 3.56 -2.625553539e+00 -3.880647537e+00 -4.130038175e+00 3.58 -2.552868565e+00 -3.802387789e+00 -4.052933014e+00 3.60 -2.481046594e+00 -3.725006014e+00 -3.976225928e+00 3.62 -2.410095182e+00 -3.648525475e+00 -3.899939102e+00 3.64 -2.340027715e+00 -3.572966552e+00 -3.824090306e+00 3.66 -2.270864961e+00 -3.498346885e+00 -3.748692960e+00 3.68 -2.202636685e+00 -3.424681500e+00 -3.673756193e+00 3.70 -2.135383245e+00 -3.351982935e+00 -3.599284902e+00 3.72 -2.069157035e+00 -3.280261357e+00 -3.525279813e+00 3.74 -2.004023631e+00 -3.209524671e+00 -3.451737567e+00 3.76 -1.940062419e+00 -3.139778622e+00 -3.378650819e+00 3.78 -1.877366477e+00 -3.071026890e+00 -3.306008393e+00 3.80 -1.816041478e+00 -3.003271184e+00 -3.233795486e+00 3.82 -1.756203387e+00 -2.936511322e+00 -3.161993972e+00 3.84 -1.697974812e+00 -2.870745310e+00 -3.090582820e+00 3.86 -1.641479996e+00 -2.805969417e+00 -3.019538687e+00 3.88 -1.586838599e+00 -2.742178237e+00 -2.948836726e+00 3.90 -1.534158634e+00 -2.679364763e+00 -2.878451679e+00 3.92 -1.483529127e+00 -2.617520438e+00 -2.808359330e+00 3.94 -1.435013238e+00 -2.556635220e+00 -2.738538392e+00 3.96 -1.388642628e+00 -2.496697638e+00 -2.668972924e+00 3.98 -1.344413829e+00 -2.437694853e+00 -2.599655323e+00 4.00 -1.302287154e+00 -2.379612718e+00 -2.530589967e+00 4.02 -1.262188410e+00 -2.322435853e+00 -2.461797458e+00 4.04 -1.224013283e+00 -2.266147723e+00 -2.393319381e+00 4.06 -1.187633919e+00 -2.210730734e+00 -2.325223326e+00 4.08 -1.152906964e+00 -2.156166361e+00 -2.257607744e+00 4.10 -1.119682133e+00 -2.102435292e+00 -2.190606005e+00 4.12 -1.087810410e+00 -2.049517628e+00 -2.124388809e+00 4.14 -1.057151078e+00 -1.997393127e+00 -2.059163943e+00 4.16 -1.027577028e+00 -1.946041526e+00 -1.995172372e+00 4.18 -9.989780578e-01 -1.895442940e+00 -1.932689236e+00 4.20 -9.712621743e-01 -1.845578375e+00 -1.873262420e+00 4.22 -9.443551526e-01 -1.796430360e+00 -1.823023913e+00 4.24 -9.181987792e-01 -1.747983727e+00 -1.781397758e+00 4.26 -8.927482869e-01 -1.700226545e+00 -1.725675106e+00 4.28 -8.679694784e-01 -1.653151228e+00 -1.671631563e+00 4.30 -8.438359508e-01 -1.606755785e+00 -1.620011795e+00 4.32 -8.203266995e-01 -1.561045210e+00 -1.570945466e+00 4.34 -7.974242382e-01 -1.516032917e+00 -1.524485398e+00 4.36 -7.751132506e-01 -1.471742125e+00 -1.480602870e+00 4.38 -7.533797025e-01 -1.428207036e+00 -1.439191767e+00 4.40 -7.322103072e-01 -1.385473582e+00 -1.400080969e+00 4.42 -7.115922304e-01 -1.343599485e+00 -1.363052846e+00 4.44 -6.915129434e-01 -1.302653370e+00 -1.327864830e+00 4.46 -6.719601558e-01 -1.262712681e+00 -1.294270738e+00 4.48 -6.529217890e-01 -1.223860253e+00 -1.262038984e+00 4.50 -6.343859667e-01 -1.186179573e+00 -1.230965737e+00 4.52 -6.163410124e-01 -1.149748986e+00 -1.200882222e+00 4.54 -5.987754488e-01 -1.114635344e+00 -1.171656464e+00 4.56 -5.816779978e-01 -1.080887843e+00 -1.143190617e+00 4.58 -5.650375806e-01 -1.048532882e+00 -1.115415474e+00 4.60 -5.488433174e-01 -1.017570735e+00 -1.088283788e+00 4.62 -5.330845270e-01 -9.879746114e-01 -1.061763765e+00 4.64 -5.177507264e-01 -9.596923021e-01 -1.035833597e+00 4.66 -5.028316296e-01 -9.326502143e-01 -1.010477400e+00 4.68 -4.883171469e-01 -9.067591870e-01 -9.856825117e-01 4.70 -4.741973837e-01 -8.819212597e-01 -9.614378860e-01 4.72 -4.604626392e-01 -8.580364749e-01 -9.377332344e-01 4.74 -4.471034049e-01 -8.350088937e-01 -9.145586196e-01 4.76 -4.341103630e-01 -8.127512268e-01 -8.919042846e-01 4.78 -4.214743847e-01 -7.911877727e-01 -8.697605902e-01 4.80 -4.091865286e-01 -7.702556476e-01 -8.481179978e-01 4.82 -3.972379420e-01 -7.499045391e-01 -8.269670657e-01 4.84 -3.851381262e-01 -7.300953729e-01 -8.062984513e-01 4.86 -3.686905874e-01 -7.107983511e-01 -7.861029132e-01 4.88 -3.416442509e-01 -6.919907894e-01 -7.663713141e-01 4.90 -3.162036685e-01 -6.736550886e-01 -7.470946230e-01 4.92 -3.071391546e-01 -6.557770482e-01 -7.282639174e-01 4.94 -2.983196241e-01 -6.383446000e-01 -7.098703851e-01 4.96 -2.897390708e-01 -6.213469462e-01 -6.919053260e-01 4.98 -2.813916091e-01 -6.047740238e-01 -6.743601536e-01 5.00 -2.732714731e-01 -5.886162026e-01 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