# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Nitol-M-S-Mishra-A-Xu-S-Fensin-S-J--Al-Ti-V # implementation = 2025--Nitol-M-S--Al-Ti-V--LAMMPS--ipr1 # composition = TiV # 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 2026-06-16 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 3.340231760e+05 3.340231760e+05 3.383824616e+05 3.383824616e+05 nan nan 0.86 nan nan nan nan 2.442253388e+05 2.442253388e+05 2.465619939e+05 2.465619939e+05 nan nan 0.88 nan nan nan nan 1.794335579e+05 1.794335579e+05 1.805012210e+05 1.805012210e+05 nan nan 0.90 nan nan nan nan 1.326606746e+05 1.326606746e+05 1.333705933e+05 1.333705933e+05 nan nan 0.92 nan nan nan nan 9.868043661e+04 9.868043661e+04 9.898971552e+04 9.898971552e+04 nan nan 0.94 nan nan nan nan 7.374218269e+04 7.374218269e+04 7.379239952e+04 7.379239952e+04 nan nan 0.96 nan nan nan nan 5.511572233e+04 5.511572233e+04 5.533196498e+04 5.533196498e+04 nan nan 0.98 3.146229448e+05 3.146229448e+05 nan nan 4.122280517e+04 4.122280517e+04 4.160812441e+04 4.160812441e+04 nan nan 1.00 2.357611714e+05 2.357611714e+05 nan nan 3.088125819e+04 3.088125819e+04 3.126929700e+04 3.126929700e+04 nan nan 1.02 1.782222874e+05 1.782222874e+05 nan nan 2.320518777e+04 2.320518777e+04 2.350690105e+04 2.350690105e+04 nan nan 1.04 1.352491910e+05 1.352491910e+05 nan nan 1.749126814e+04 1.749126814e+04 1.770347203e+04 1.770347203e+04 nan nan 1.06 1.025891965e+05 1.025891965e+05 2.630028376e+05 2.630028376e+05 1.324871726e+04 1.324871726e+04 1.335754698e+04 1.335754698e+04 nan nan 1.08 7.786832359e+04 7.786832359e+04 2.002653815e+05 2.002653815e+05 1.001615553e+04 1.001615553e+04 1.006016923e+04 1.006016923e+04 2.030058251e+05 2.030058251e+05 1.10 5.888589722e+04 5.888589722e+04 1.529372313e+05 1.529372313e+05 7.587959569e+03 7.587959569e+03 7.549991273e+03 7.549991273e+03 1.539791090e+05 1.539791090e+05 1.12 4.433959068e+04 4.433959068e+04 1.165548626e+05 1.165548626e+05 5.732102299e+03 5.732102299e+03 5.649902738e+03 5.649902738e+03 1.170420415e+05 1.170420415e+05 1.14 3.321602229e+04 3.321602229e+04 8.829541333e+04 8.829541333e+04 4.297479408e+03 4.297479408e+03 4.225783587e+03 4.225783587e+03 8.892292341e+04 8.892292341e+04 1.16 2.487095462e+04 2.487095462e+04 6.678632552e+04 6.678632552e+04 3.220958834e+03 3.220958834e+03 3.174147613e+03 3.174147613e+03 6.770043935e+04 6.770043935e+04 1.18 1.866258047e+04 1.866258047e+04 5.044381139e+04 5.044381139e+04 2.421080233e+03 2.421080233e+03 2.401442372e+03 2.401442372e+03 5.168191020e+04 5.168191020e+04 1.20 1.403504820e+04 1.403504820e+04 3.807375891e+04 3.807375891e+04 1.825574152e+03 1.825574152e+03 1.825268247e+03 1.825268247e+03 3.958669525e+04 3.958669525e+04 1.22 1.053551929e+04 1.053551929e+04 2.889331638e+04 2.889331638e+04 1.391306475e+03 1.391306475e+03 1.390094400e+03 1.390094400e+03 3.046778865e+04 3.046778865e+04 1.24 7.859758531e+03 7.859758531e+03 2.207099487e+04 2.207099487e+04 1.072924174e+03 1.072924174e+03 1.064602844e+03 1.064602844e+03 2.349379717e+04 2.349379717e+04 1.26 5.875705114e+03 5.875705114e+03 1.686319427e+04 1.686319427e+04 8.299061230e+02 8.299061230e+02 8.182438798e+02 8.182438798e+02 1.812323363e+04 1.812323363e+04 1.28 4.403274442e+03 4.403274442e+03 1.278871885e+04 1.278871885e+04 6.374227760e+02 6.374227760e+02 6.293703354e+02 6.293703354e+02 1.400572493e+04 1.400572493e+04 1.30 3.300726880e+03 3.300726880e+03 9.717910244e+03 9.717910244e+03 4.912045074e+02 4.912045074e+02 4.868754898e+02 4.868754898e+02 1.083805000e+04 1.083805000e+04 1.32 2.486883846e+03 2.486883846e+03 7.418067434e+03 7.418067434e+03 3.816703275e+02 3.816703275e+02 3.798785888e+02 3.798785888e+02 8.377356509e+03 8.377356509e+03 1.34 1.881411253e+03 1.881411253e+03 5.683487456e+03 5.683487456e+03 2.992913856e+02 2.992913856e+02 2.991142195e+02 2.991142195e+02 6.457934167e+03 6.457934167e+03 1.36 1.415823404e+03 1.415823404e+03 4.336633679e+03 4.336633679e+03 2.349598728e+02 2.349598728e+02 2.369477163e+02 2.369477163e+02 4.970990952e+03 4.970990952e+03 1.38 1.057809781e+03 1.057809781e+03 3.294387644e+03 3.294387644e+03 1.845331778e+02 1.845331778e+02 1.887669160e+02 1.887669160e+02 3.824584561e+03 3.824584561e+03 1.40 7.914999356e+02 7.914999356e+02 2.508211342e+03 2.508211342e+03 1.460038888e+02 1.460038888e+02 1.513924644e+02 1.513924644e+02 2.933421625e+03 2.933421625e+03 1.42 5.938378261e+02 5.938378261e+02 1.916404356e+03 1.916404356e+03 1.165756092e+02 1.165756092e+02 1.221478579e+02 1.221478579e+02 2.252203027e+03 2.252203027e+03 1.44 4.473135171e+02 4.473135171e+02 1.470507237e+03 1.470507237e+03 9.403175590e+01 9.403175590e+01 9.895333717e+01 9.895333717e+01 1.741525004e+03 1.741525004e+03 1.46 3.384719753e+02 3.384719753e+02 1.131620216e+03 1.131620216e+03 7.653516044e+01 7.653516044e+01 8.059682515e+01 8.059682515e+01 1.358954025e+03 1.358954025e+03 1.48 2.572674373e+02 2.572674373e+02 8.698778014e+02 8.698778014e+02 6.262097679e+01 6.262097679e+01 6.606408572e+01 6.606408572e+01 1.067725351e+03 1.067725351e+03 1.50 1.963949728e+02 1.963949728e+02 6.688163117e+02 6.688163117e+02 5.142388445e+01 5.142388445e+01 5.445454084e+01 5.445454084e+01 8.385359821e+02 8.385359821e+02 1.52 1.513403724e+02 1.513403724e+02 5.175101566e+02 5.175101566e+02 4.246235899e+01 4.246235899e+01 4.509374066e+01 4.509374066e+01 6.581206779e+02 6.581206779e+02 1.54 1.178147509e+02 1.178147509e+02 4.039694600e+02 4.039694600e+02 3.529934757e+01 3.529934757e+01 3.748068458e+01 3.748068458e+01 5.169663464e+02 5.169663464e+02 1.56 9.198414366e+01 9.198414366e+01 3.195530863e+02 3.195530863e+02 2.965163247e+01 2.965163247e+01 3.140162079e+01 3.140162079e+01 4.069108937e+02 4.069108937e+02 1.58 7.266134351e+01 7.266134351e+01 2.566784663e+02 2.566784663e+02 2.518702532e+01 2.518702532e+01 2.652082247e+01 2.652082247e+01 3.217590425e+02 3.217590425e+02 1.60 5.848835344e+01 5.848835344e+01 2.090128730e+02 2.090128730e+02 2.159877527e+01 2.159877527e+01 2.256512448e+01 2.256512448e+01 2.560193825e+02 2.560193825e+02 1.62 4.806763098e+01 4.806763098e+01 1.714059097e+02 1.714059097e+02 1.861317293e+01 1.861317293e+01 1.930816016e+01 1.930816016e+01 2.047512121e+02 2.047512121e+02 1.64 4.036096611e+01 4.036096611e+01 1.397422384e+02 1.397422384e+02 1.597533317e+01 1.597533317e+01 1.651578910e+01 1.651578910e+01 1.648740027e+02 1.648740027e+02 1.66 3.451412990e+01 3.451412990e+01 1.130740886e+02 1.130740886e+02 1.364259048e+01 1.364259048e+01 1.412257269e+01 1.412257269e+01 1.337003565e+02 1.337003565e+02 1.68 2.982191889e+01 2.982191889e+01 9.193102985e+01 9.193102985e+01 1.167074597e+01 1.167074597e+01 1.211493490e+01 1.211493490e+01 1.088623350e+02 1.088623350e+02 1.70 2.580283259e+01 2.580283259e+01 7.516307912e+01 7.516307912e+01 1.000394449e+01 1.000394449e+01 1.040976540e+01 1.040976540e+01 8.916129730e+01 8.916129730e+01 1.72 2.248666444e+01 2.248666444e+01 6.192559910e+01 6.192559910e+01 8.604065012e+00 8.604065012e+00 8.950065184e+00 8.950065184e+00 7.375816198e+01 7.375816198e+01 1.74 1.971940844e+01 1.971940844e+01 5.158246522e+01 5.158246522e+01 7.429560586e+00 7.429560586e+00 7.698606994e+00 7.698606994e+00 6.171920717e+01 6.171920717e+01 1.76 1.737448289e+01 1.737448289e+01 4.354937445e+01 4.354937445e+01 6.434941708e+00 6.434941708e+00 6.612667606e+00 6.612667606e+00 5.224879633e+01 5.224879633e+01 1.78 1.538343043e+01 1.538343043e+01 3.732097099e+01 3.732097099e+01 5.581138150e+00 5.581138150e+00 5.660786585e+00 5.660786585e+00 4.466502756e+01 4.466502756e+01 1.80 1.366455292e+01 1.366455292e+01 3.246740703e+01 3.246740703e+01 4.834254346e+00 4.834254346e+00 4.825629403e+00 4.825629403e+00 3.841194661e+01 3.841194661e+01 1.82 1.214012068e+01 1.214012068e+01 2.861606202e+01 2.861606202e+01 4.165904247e+00 4.165904247e+00 4.083038712e+00 4.083038712e+00 3.313376129e+01 3.313376129e+01 1.84 1.074572457e+01 1.074572457e+01 2.543130779e+01 2.543130779e+01 3.552999884e+00 3.552999884e+00 3.410558543e+00 3.410558543e+00 2.876885764e+01 2.876885764e+01 1.86 9.415049481e+00 9.415049481e+00 2.259342801e+01 2.259342801e+01 2.977024634e+00 2.977024634e+00 2.791465799e+00 2.791465799e+00 2.509449169e+01 2.509449169e+01 1.88 8.108401186e+00 8.108401186e+00 1.990458345e+01 1.990458345e+01 2.426968911e+00 2.426968911e+00 2.214939429e+00 2.214939429e+00 2.194304489e+01 2.194304489e+01 1.90 6.896105192e+00 6.896105192e+00 1.752750044e+01 1.752750044e+01 1.904911277e+00 1.904911277e+00 1.677715674e+00 1.677715674e+00 1.925637938e+01 1.925637938e+01 1.92 5.777440393e+00 5.777440393e+00 1.540647329e+01 1.540647329e+01 1.408515876e+00 1.408515876e+00 1.175680156e+00 1.175680156e+00 1.695428012e+01 1.695428012e+01 1.94 4.748426797e+00 4.748426797e+00 1.348723331e+01 1.348723331e+01 9.376584191e-01 9.376584191e-01 7.071252250e-01 7.071252250e-01 1.496227339e+01 1.496227339e+01 1.96 3.809566445e+00 3.809566445e+00 1.173981642e+01 1.173981642e+01 4.945438527e-01 4.945438527e-01 2.724078034e-01 2.724078034e-01 1.320889821e+01 1.320889821e+01 1.98 2.965812218e+00 2.965812218e+00 1.015675281e+01 1.015675281e+01 8.299433822e-02 8.299433822e-02 -1.268423823e-01 -1.268423823e-01 1.163998454e+01 1.163998454e+01 2.00 2.214585103e+00 2.214585103e+00 8.722488622e+00 8.722488622e+00 -2.980654003e-01 -2.980654003e-01 -4.946380364e-01 -4.946380364e-01 1.021528098e+01 1.021528098e+01 2.02 1.542827691e+00 1.542827691e+00 7.400965574e+00 7.400965574e+00 -6.534491296e-01 -6.534491296e-01 -8.365042606e-01 -8.365042606e-01 8.904781823e+00 8.904781823e+00 2.04 9.419803029e-01 9.419803029e-01 6.173572104e+00 6.173572104e+00 -9.844337856e-01 -9.844337856e-01 -1.154101049e+00 -1.154101049e+00 7.684479834e+00 7.684479834e+00 2.06 4.026480465e-01 4.026480465e-01 5.027176795e+00 5.027176795e+00 -1.292406220e+00 -1.292406220e+00 -1.448926378e+00 -1.448926378e+00 6.537459300e+00 6.537459300e+00 2.08 -8.489955748e-02 -8.489955748e-02 3.953657589e+00 3.953657589e+00 -1.578787522e+00 -1.578787522e+00 -1.722344276e+00 -1.722344276e+00 5.481730529e+00 5.481730529e+00 2.10 -5.301626017e-01 -5.301626017e-01 2.949410187e+00 2.949410187e+00 -1.844937308e+00 -1.844937308e+00 -1.975619063e+00 -1.975619063e+00 4.513368285e+00 4.513368285e+00 2.12 -9.418519255e-01 -9.418519255e-01 2.014886016e+00 2.014886016e+00 -2.092054822e+00 -2.092054822e+00 -2.210034527e+00 -2.210034527e+00 3.609412601e+00 3.609412601e+00 2.14 -1.327399405e+00 -1.327399405e+00 1.154213653e+00 1.154213653e+00 -2.321091129e+00 -2.321091129e+00 -2.426593132e+00 -2.426593132e+00 2.757749019e+00 2.757749019e+00 2.16 -1.692583361e+00 -1.692583361e+00 3.749018795e-01 3.749018795e-01 -2.532685348e+00 -2.532685348e+00 -2.625952894e+00 -2.625952894e+00 1.954638238e+00 1.954638238e+00 2.18 -2.041297410e+00 -2.041297410e+00 -3.174893502e-01 -3.174893502e-01 -2.727138903e+00 -2.727138903e+00 -2.808556475e+00 -2.808556475e+00 1.203120487e+00 1.203120487e+00 2.20 -2.375474845e+00 -2.375474845e+00 -9.415342552e-01 -9.415342552e-01 -2.904443433e+00 -2.904443433e+00 -2.974662867e+00 -2.974662867e+00 5.012613924e-01 5.012613924e-01 2.22 -2.695167695e+00 -2.695167695e+00 -1.505206241e+00 -1.505206241e+00 -3.064372265e+00 -3.064372265e+00 -3.124394914e+00 -3.124394914e+00 -1.518301689e-01 -1.518301689e-01 2.24 -2.998769811e+00 -2.998769811e+00 -2.015355768e+00 -2.015355768e+00 -3.207811721e+00 -3.207811721e+00 -3.258780896e+00 -3.258780896e+00 -7.561491705e-01 -7.561491705e-01 2.26 -3.283361882e+00 -3.283361882e+00 -2.476802576e+00 -2.476802576e+00 -3.338025258e+00 -3.338025258e+00 -3.380263067e+00 -3.380263067e+00 -1.310997645e+00 -1.310997645e+00 2.28 -3.545131048e+00 -3.545131048e+00 -2.893588473e+00 -2.893588473e+00 -3.455866240e+00 -3.455866240e+00 -3.489557564e+00 -3.489557564e+00 -1.820828301e+00 -1.820828301e+00 2.30 -3.781745589e+00 -3.781745589e+00 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