# 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 = MoTa3 # 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 6.529679002e+02 nan nan 0.98 5.915844081e+02 nan nan 1.00 5.378478145e+02 nan nan 1.02 4.875060435e+02 nan nan 1.04 4.405194762e+02 nan nan 1.06 3.970342795e+02 6.127839364e+02 nan 1.08 3.571634926e+02 5.472786258e+02 6.389873652e+02 1.10 3.210341793e+02 4.889739040e+02 5.649122516e+02 1.12 2.884226136e+02 4.382165405e+02 5.012089519e+02 1.14 2.589786283e+02 3.944823195e+02 4.473402787e+02 1.16 2.326878631e+02 3.570576346e+02 4.026362870e+02 1.18 2.097130537e+02 3.258529042e+02 3.670271497e+02 1.20 1.899161667e+02 3.001125630e+02 3.396322681e+02 1.22 1.722226623e+02 2.773486054e+02 3.166895792e+02 1.24 1.558404480e+02 2.560662641e+02 2.948496127e+02 1.26 1.411517437e+02 2.361575273e+02 2.741195111e+02 1.28 1.279687341e+02 2.174811635e+02 2.542929756e+02 1.30 1.159540879e+02 1.999968647e+02 2.355444401e+02 1.32 1.049614753e+02 1.836868564e+02 2.176406878e+02 1.34 9.493376491e+01 1.685098593e+02 2.006191234e+02 1.36 8.594282153e+01 1.542434569e+02 1.846748143e+02 1.38 7.778229467e+01 1.408235549e+02 1.695549203e+02 1.40 7.046734320e+01 1.283191290e+02 1.553172545e+02 1.42 6.386798714e+01 1.167576292e+02 1.421207244e+02 1.44 5.786792602e+01 1.062357197e+02 1.299411984e+02 1.46 5.240112165e+01 9.655826048e+01 1.186184714e+02 1.48 4.746583470e+01 8.767483093e+01 1.080985217e+02 1.50 4.299177954e+01 7.960341408e+01 9.834920133e+01 1.52 3.886401718e+01 7.230821081e+01 8.932653710e+01 1.54 3.507024708e+01 6.568499305e+01 8.096814603e+01 1.56 3.166303870e+01 5.961557402e+01 7.322584499e+01 1.58 2.865201394e+01 5.398161346e+01 6.608790943e+01 1.60 2.604356759e+01 4.875310675e+01 5.965877610e+01 1.62 2.374620577e+01 4.397668992e+01 5.396566213e+01 1.64 2.166803831e+01 3.969337815e+01 4.886222282e+01 1.66 1.974637824e+01 3.587131878e+01 4.428849616e+01 1.68 1.796224617e+01 3.247275418e+01 4.015449778e+01 1.70 1.634355754e+01 2.948754182e+01 3.645586289e+01 1.72 1.490824058e+01 2.686438248e+01 3.316553262e+01 1.74 1.362425940e+01 2.452024841e+01 3.024177077e+01 1.76 1.238846681e+01 2.237676790e+01 2.762187930e+01 1.78 1.119995437e+01 2.041027544e+01 2.526096118e+01 1.80 1.004189421e+01 1.862500822e+01 2.311824624e+01 1.82 8.899823007e+00 1.701935107e+01 2.114875619e+01 1.84 7.775861892e+00 1.562872502e+01 1.934120905e+01 1.86 6.681160957e+00 1.435695907e+01 1.771539531e+01 1.88 5.630522280e+00 1.324974091e+01 1.627512234e+01 1.90 4.724758700e+00 1.226076948e+01 1.498450974e+01 1.92 3.913154426e+00 1.137151113e+01 1.381379143e+01 1.94 3.202895488e+00 1.057782985e+01 1.275435243e+01 1.96 2.534669305e+00 9.856651535e+00 1.180265389e+01 1.98 1.889545809e+00 9.169000486e+00 1.092526279e+01 2.00 1.302013681e+00 8.463250327e+00 1.009336919e+01 2.02 7.960241464e-01 7.773784299e+00 9.292998598e+00 2.04 3.643676872e-01 7.050235349e+00 8.496870665e+00 2.06 -1.513438517e-02 6.299092139e+00 7.710211572e+00 2.08 -3.689941259e-01 5.529793787e+00 6.939311476e+00 2.10 -7.182035841e-01 4.750501736e+00 6.207028959e+00 2.12 -1.071667810e+00 4.022988800e+00 5.606164936e+00 2.14 -1.426500522e+00 3.250469259e+00 4.987954839e+00 2.16 -1.777571543e+00 2.504447284e+00 4.434039733e+00 2.18 -2.387115142e+00 1.802205692e+00 3.940298674e+00 2.20 -3.079037045e+00 1.147640531e+00 3.476551435e+00 2.22 -3.723553644e+00 5.439554770e-01 3.029987362e+00 2.24 -4.304340129e+00 -6.511910744e-03 2.582161963e+00 2.26 -4.806604079e+00 -5.093177741e-01 2.105588425e+00 2.28 -5.224907186e+00 -9.735194438e-01 1.596934293e+00 2.30 -5.591576510e+00 -1.520481408e+00 1.062550991e+00 2.32 -5.929574001e+00 -2.052961105e+00 4.638528683e-01 2.34 -6.218313603e+00 -2.514253698e+00 -9.094728555e-02 2.36 -6.471250727e+00 -3.027285882e+00 -6.436226191e-01 2.38 -6.693658930e+00 -3.571556975e+00 -1.193477549e+00 2.40 -6.891181383e+00 -4.062101473e+00 -2.061258074e+00 2.42 -7.068362590e+00 -4.512697035e+00 -2.866816455e+00 2.44 -7.228598191e+00 -4.930527748e+00 -3.527968790e+00 2.46 -7.388294415e+00 -5.301647098e+00 -4.074913867e+00 2.48 -7.524978844e+00 -5.630710938e+00 -4.535222215e+00 2.50 -7.638100576e+00 -5.932063473e+00 -4.928833221e+00 2.52 -7.732966199e+00 -6.203703688e+00 -5.268284940e+00 2.54 -7.804879580e+00 -6.441912116e+00 -5.560751182e+00 2.56 -7.851964908e+00 -6.645468182e+00 -5.816303114e+00 2.58 -7.880117444e+00 -6.818718528e+00 -6.037355593e+00 2.60 -7.892285255e+00 -6.969362341e+00 -6.224615724e+00 2.62 -7.887574214e+00 -7.104989530e+00 -6.380810629e+00 2.64 -7.864427657e+00 -7.228926013e+00 -6.512957308e+00 2.66 -7.821388567e+00 -7.340960660e+00 -6.628932837e+00 2.68 -7.753778374e+00 -7.450404496e+00 -6.733497754e+00 2.70 -7.666045907e+00 -7.548279132e+00 -6.827450412e+00 2.72 -7.577545509e+00 -7.632771560e+00 -6.923267105e+00 2.74 -7.488377116e+00 -7.703163932e+00 -7.043678429e+00 2.76 -7.403713880e+00 -7.761712832e+00 -7.143312960e+00 2.78 -7.322628815e+00 -7.801636217e+00 -7.220353865e+00 2.80 -7.241074718e+00 -7.824678215e+00 -7.286072610e+00 2.82 -7.157718999e+00 -7.835101203e+00 -7.358429198e+00 2.84 -7.073038458e+00 -7.833640184e+00 -7.426937130e+00 2.86 -6.989745168e+00 -7.819833813e+00 -7.483714717e+00 2.88 -6.908670845e+00 -7.795423376e+00 -7.537168553e+00 2.90 -6.829845611e+00 -7.762523750e+00 -7.586180002e+00 2.92 -6.752437208e+00 -7.722823469e+00 -7.623304804e+00 2.94 -6.675924778e+00 -7.678164145e+00 -7.638001126e+00 2.96 -6.600792984e+00 -7.630005336e+00 -7.632007557e+00 2.98 -6.527457847e+00 -7.579035280e+00 -7.605453882e+00 3.00 -6.454669479e+00 -7.522878140e+00 -7.562846441e+00 3.02 -6.380093448e+00 -7.457706411e+00 -7.508925314e+00 3.04 -6.301284460e+00 -7.379602776e+00 -7.444659592e+00 3.06 -6.219493817e+00 -7.288904881e+00 -7.369052161e+00 3.08 -6.139988703e+00 -7.191118866e+00 -7.280166267e+00 3.10 -6.068056452e+00 -7.094329222e+00 -7.193191211e+00 3.12 -6.000297965e+00 -6.999467434e+00 -7.110930504e+00 3.14 -5.930996818e+00 -6.901864843e+00 -7.026896275e+00 3.16 -5.859722810e+00 -6.799364100e+00 -6.942338422e+00 3.18 -5.784806525e+00 -6.687354546e+00 -6.859992398e+00 3.20 -5.703917177e+00 -6.570333087e+00 -6.783484651e+00 3.22 -5.613779738e+00 -6.460878730e+00 -6.715280773e+00 3.24 -5.510102958e+00 -6.374042526e+00 -6.656084860e+00 3.26 -5.389965429e+00 -6.297598006e+00 -6.605887777e+00 3.28 -5.255849366e+00 -6.219918560e+00 -6.563422556e+00 3.30 -5.114708861e+00 -6.141551498e+00 -6.526404073e+00 3.32 -4.974417154e+00 -6.063135730e+00 -6.492107855e+00 3.34 -4.822316610e+00 -5.985224467e+00 -6.457812086e+00 3.36 -4.653256170e+00 -5.908470463e+00 -6.420877509e+00 3.38 -4.475575723e+00 -5.833517054e+00 -6.379834882e+00 3.40 -4.311566167e+00 -5.760827600e+00 -6.334417401e+00 3.42 -4.173379346e+00 -5.690071905e+00 -6.284912421e+00 3.44 -4.045785966e+00 -5.620720870e+00 -6.231602548e+00 3.46 -3.909132945e+00 -5.552180430e+00 -6.172307261e+00 3.48 -3.763074262e+00 -5.483829870e+00 -6.102946449e+00 3.50 -3.623671287e+00 -5.415297376e+00 -6.018829813e+00 3.52 -3.497687282e+00 -5.346493238e+00 -5.919024208e+00 3.54 -3.386989767e+00 -5.277331742e+00 -5.811594085e+00 3.56 -3.291854368e+00 -5.207278139e+00 -5.711789582e+00 3.58 -3.212447873e+00 -5.135828910e+00 -5.640882990e+00 3.60 -3.141326583e+00 -5.062646844e+00 -5.586961638e+00 3.62 -3.068628070e+00 -4.987933799e+00 -5.533559156e+00 3.64 -2.994143423e+00 -4.912141786e+00 -5.481996719e+00 3.66 -2.924883739e+00 -4.834499953e+00 -5.431613704e+00 3.68 -2.862210630e+00 -4.753464848e+00 -5.381087168e+00 3.70 -2.802895679e+00 -4.667512729e+00 -5.329357555e+00 3.72 -2.747685317e+00 -4.575413261e+00 -5.275338764e+00 3.74 -2.698677831e+00 -4.480440375e+00 -5.218256964e+00 3.76 -2.656690765e+00 -4.392537756e+00 -5.158445747e+00 3.78 -2.621144946e+00 -4.321912195e+00 -5.096432361e+00 3.80 -2.591816045e+00 -4.277427458e+00 -5.032685790e+00 3.82 -2.568193962e+00 -4.242287152e+00 -4.967041537e+00 3.84 -2.549124860e+00 -4.205388378e+00 -4.898738963e+00 3.86 -2.533073756e+00 -4.164091760e+00 -4.826720264e+00 3.88 -2.518457467e+00 -4.115800731e+00 -4.749794217e+00 3.90 -2.503669448e+00 -4.058353669e+00 -4.666650348e+00 3.92 -2.486952697e+00 -3.989282098e+00 -4.575725505e+00 3.94 -2.466791848e+00 -3.906457845e+00 -4.475334370e+00 3.96 -2.442113757e+00 -3.810103241e+00 -4.365135585e+00 3.98 -2.411757267e+00 -3.703063685e+00 -4.245953311e+00 4.00 -2.373784983e+00 -3.589525431e+00 -4.120640394e+00 4.02 -2.326781215e+00 -3.473529896e+00 -3.993510992e+00 4.04 -2.269849816e+00 -3.354162802e+00 -3.868162471e+00 4.06 -2.202380376e+00 -3.227794310e+00 -3.737574803e+00 4.08 -2.124457585e+00 -3.092221737e+00 -3.587325140e+00 4.10 -2.038729165e+00 -2.953908062e+00 -3.407730757e+00 4.12 -1.951357711e+00 -2.822046607e+00 -3.209798913e+00 4.14 -1.868139252e+00 -2.701433996e+00 -3.014438704e+00 4.16 -1.790902293e+00 -2.588784802e+00 -2.838997588e+00 4.18 -1.720466519e+00 -2.481414612e+00 -2.687562685e+00 4.20 -1.657944625e+00 -2.380396332e+00 -2.553514765e+00 4.22 -1.602277351e+00 -2.288623615e+00 -2.429846537e+00 4.24 -1.551643462e+00 -2.207033510e+00 -2.311904925e+00 4.26 -1.504465720e+00 -2.135061180e+00 -2.200759578e+00 4.28 -1.459259314e+00 -2.071507859e+00 -2.098481791e+00 4.30 -1.414227818e+00 -2.014914556e+00 -2.006066742e+00 4.32 -1.368609616e+00 -1.963676313e+00 -1.926676292e+00 4.34 -1.323538574e+00 -1.916417059e+00 -1.864157107e+00 4.36 -1.280106238e+00 -1.872912089e+00 -1.819960394e+00 4.38 -1.238644897e+00 -1.833217493e+00 -1.795033714e+00 4.40 -1.199237627e+00 -1.797425827e+00 -1.784422290e+00 4.42 -1.161825713e+00 -1.765701335e+00 -1.777699596e+00 4.44 -1.125728178e+00 -1.738304524e+00 -1.772830621e+00 4.46 -1.089993046e+00 -1.714911585e+00 -1.767976543e+00 4.48 -1.054006332e+00 -1.693971295e+00 -1.762116729e+00 4.50 -1.018759132e+00 -1.674456481e+00 -1.755411212e+00 4.52 -9.856710240e-01 -1.655391659e+00 -1.748110953e+00 4.54 -9.556927741e-01 -1.635767763e+00 -1.740469601e+00 4.56 -9.291873817e-01 -1.614531834e+00 -1.732747755e+00 4.58 -9.066922272e-01 -1.591175888e+00 -1.725208557e+00 4.60 -8.886052312e-01 -1.566139544e+00 -1.718093799e+00 4.62 -8.738207573e-01 -1.539879732e+00 -1.711377547e+00 4.64 -8.608278193e-01 -1.512815629e+00 -1.704862645e+00 4.66 -8.489710703e-01 -1.485421341e+00 -1.698357272e+00 4.68 -8.378700058e-01 -1.458205737e+00 -1.691668447e+00 4.70 -8.271285509e-01 -1.431583482e+00 -1.684607226e+00 4.72 -8.164474364e-01 -1.405855648e+00 -1.676985426e+00 4.74 -8.061113158e-01 -1.381345121e+00 -1.668670907e+00 4.76 -7.960523301e-01 -1.358509225e+00 -1.659746932e+00 4.78 -7.854442018e-01 -1.337811944e+00 -1.650326861e+00 4.80 -7.733885513e-01 -1.319670530e+00 -1.640534332e+00 4.82 -7.589441694e-01 -1.304109305e+00 -1.630494870e+00 4.84 -7.411886115e-01 -1.290920093e+00 -1.620343555e+00 4.86 -7.195305659e-01 -1.279883078e+00 -1.610204450e+00 4.88 -6.940968458e-01 -1.270448655e+00 -1.599744547e+00 4.90 -6.651042620e-01 -1.261436114e+00 -1.587793721e+00 4.92 -6.327715518e-01 -1.251604796e+00 -1.573084033e+00 4.94 -5.973409682e-01 -1.239723800e+00 -1.554313238e+00 4.96 -5.590256667e-01 -1.224544269e+00 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