# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = MnTi3 # 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 2025-07-01 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 8.313880835e+02 nan nan 0.92 7.577471746e+02 nan nan 0.94 6.892660612e+02 nan nan 0.96 6.258436919e+02 nan nan 0.98 5.673458574e+02 7.428599505e+02 nan 1.00 5.136015828e+02 6.849373916e+02 nan 1.02 4.644057065e+02 6.302960426e+02 7.534090509e+02 1.04 4.195247760e+02 5.789356122e+02 6.914863664e+02 1.06 3.787072604e+02 5.308479342e+02 6.334900091e+02 1.08 3.417450873e+02 4.861530581e+02 5.796360900e+02 1.10 3.083675420e+02 4.447953191e+02 5.298779415e+02 1.12 2.782766697e+02 4.066222344e+02 4.840252609e+02 1.14 2.511844064e+02 3.714726455e+02 4.418764793e+02 1.16 2.268158247e+02 3.391783363e+02 4.032209781e+02 1.18 2.049115375e+02 3.095664669e+02 3.678423176e+02 1.20 1.852292734e+02 2.824621930e+02 3.355216471e+02 1.22 1.675447383e+02 2.576911992e+02 3.060409678e+02 1.24 1.516518888e+02 2.350819783e+02 2.791860463e+02 1.26 1.373627347e+02 2.144677765e+02 2.547488851e+02 1.28 1.245067822e+02 1.956881696e+02 2.325297111e+02 1.30 1.129302137e+02 1.785902714e+02 2.123384888e+02 1.32 1.024948878e+02 1.630295981e+02 1.939959926e+02 1.34 9.307722769e+01 1.488706248e+02 1.773344831e+02 1.36 8.456705295e+01 1.359870750e+02 1.621980446e+02 1.38 7.686640016e+01 1.242619862e+02 1.484426377e+02 1.40 6.988836297e+01 1.135875937e+02 1.359359225e+02 1.42 6.355597746e+01 1.038650725e+02 1.245569018e+02 1.44 5.780116894e+01 9.500416974e+01 1.141954293e+02 1.46 5.256377116e+01 8.692276113e+01 1.047516212e+02 1.48 4.779062396e+01 7.954635485e+01 9.613520532e+01 1.50 4.343475155e+01 7.280756562e+01 8.826483393e+01 1.52 3.945462082e+01 6.664557705e+01 8.106738413e+01 1.54 3.581347725e+01 6.100560493e+01 7.447726222e+01 1.56 3.247875413e+01 5.583837296e+01 6.843572613e+01 1.58 2.942155033e+01 5.109960923e+01 6.289023634e+01 1.60 2.661617097e+01 4.674956816e+01 5.779384146e+01 1.62 2.403972537e+01 4.275258277e+01 5.310460423e+01 1.64 2.167177644e+01 3.907664895e+01 4.878506996e+01 1.66 1.949403601e+01 3.569304257e+01 4.480177836e+01 1.68 1.749010080e+01 3.257596995e+01 4.112481894e+01 1.70 1.564522427e+01 2.970225033e+01 3.772742888e+01 1.72 1.394612031e+01 2.705102922e+01 3.458563145e+01 1.74 1.238079258e+01 2.460352057e+01 3.167791277e+01 1.76 1.093838644e+01 2.234277706e+01 2.898493408e+01 1.78 9.609038746e+00 2.025348597e+01 2.648927694e+01 1.80 8.383734453e+00 1.832178805e+01 2.417521845e+01 1.82 7.254225874e+00 1.653511795e+01 2.202853352e+01 1.84 6.212969583e+00 1.488206255e+01 2.003632176e+01 1.86 5.253069996e+00 1.335223615e+01 1.818685604e+01 1.88 4.368241415e+00 1.193617117e+01 1.646945054e+01 1.90 3.552746030e+00 1.062522233e+01 1.487434585e+01 1.92 2.801321870e+00 9.411482485e+00 1.339260907e+01 1.94 2.109132274e+00 8.287708934e+00 1.201604713e+01 1.96 1.471728812e+00 7.247258663e+00 1.073713136e+01 1.98 8.850181932e-01 6.284025140e+00 9.548924098e+00 2.00 3.452322175e-01 5.392367178e+00 8.444995363e+00 2.02 -1.510995095e-01 4.567063195e+00 7.419373203e+00 2.04 -6.071743947e-01 3.803276754e+00 6.466512409e+00 2.06 -1.025939448e+00 3.096527823e+00 5.581265784e+00 2.08 -1.410111848e+00 2.442669169e+00 4.758859010e+00 2.10 -1.762197589e+00 1.837872466e+00 3.994876534e+00 2.12 -2.084508733e+00 1.278598627e+00 3.285228921e+00 2.14 -2.379179145e+00 7.615724474e-01 2.626124359e+00 2.16 -2.648178809e+00 2.837645213e-01 2.014048822e+00 2.18 -2.893326923e+00 -1.576268607e-01 1.445747483e+00 2.20 -3.116293721e+00 -5.651917105e-01 9.182072816e-01 2.22 -3.318561190e+00 -9.413232159e-01 4.286405293e-01 2.24 -3.501485014e+00 -1.288231668e+00 -2.553050903e-02 2.26 -3.666330509e+00 -1.607957487e+00 -4.466881006e-01 2.28 -3.814278644e+00 -1.902383422e+00 -8.370326798e-01 2.30 -3.946431579e+00 -2.173245982e+00 -1.198595671e+00 2.32 -4.063818017e+00 -2.422146596e+00 -1.533252255e+00 2.34 -4.167399590e+00 -2.650565798e+00 -1.842738966e+00 2.36 -4.258076653e+00 -2.859876013e+00 -2.128669465e+00 2.38 -4.336692499e+00 -3.051350314e+00 -2.392544560e+00 2.40 -4.404048254e+00 -3.226170244e+00 -2.635761039e+00 2.42 -4.460973537e+00 -3.385432975e+00 -2.859619755e+00 2.44 -4.508269846e+00 -3.530157899e+00 -3.065333051e+00 2.46 -4.546674064e+00 -3.661284245e+00 -3.254021072e+00 2.48 -4.576863607e+00 -3.779650212e+00 -3.426685045e+00 2.50 -4.599461305e+00 -3.886031259e+00 -3.584254431e+00 2.52 -4.615039851e+00 -3.981155612e+00 -3.727605691e+00 2.54 -4.624125850e+00 -4.065708743e+00 -3.857565646e+00 2.56 -4.627203494e+00 -4.140357576e+00 -3.974914598e+00 2.58 -4.624717922e+00 -4.205744961e+00 -4.080389225e+00 2.60 -4.617078274e+00 -4.262471190e+00 -4.174685265e+00 2.62 -4.604660483e+00 -4.311096429e+00 -4.258460011e+00 2.64 -4.587809825e+00 -4.352143576e+00 -4.332334638e+00 2.66 -4.566843259e+00 -4.386100909e+00 -4.396896359e+00 2.68 -4.542051560e+00 -4.413424524e+00 -4.452700442e+00 2.70 -4.513701279e+00 -4.434540581e+00 -4.500272093e+00 2.72 -4.482036526e+00 -4.449847375e+00 -4.540108207e+00 2.74 -4.447280607e+00 -4.459717251e+00 -4.572679009e+00 2.76 -4.409637514e+00 -4.464498358e+00 -4.598429584e+00 2.78 -4.369293283e+00 -4.464516277e+00 -4.617781304e+00 2.80 -4.326417243e+00 -4.460075502e+00 -4.631133159e+00 2.82 -4.281163153e+00 -4.451460814e+00 -4.638862996e+00 2.84 -4.233670258e+00 -4.438938532e+00 -4.641328675e+00 2.86 -4.184064255e+00 -4.422757672e+00 -4.638869149e+00 2.88 -4.132458193e+00 -4.403151005e+00 -4.631805475e+00 2.90 -4.078953319e+00 -4.380336034e+00 -4.620441757e+00 2.92 -4.023639874e+00 -4.354515899e+00 -4.605066039e+00 2.94 -3.966601041e+00 -4.325888722e+00 -4.585963906e+00 2.96 -3.907922267e+00 -4.294671274e+00 -4.563453614e+00 2.98 -3.847680848e+00 -4.261070002e+00 -4.537842309e+00 3.00 -3.785943471e+00 -4.225273227e+00 -4.509414037e+00 3.02 -3.722767198e+00 -4.187452446e+00 -4.478431434e+00 3.04 -3.658200449e+00 -4.147763529e+00 -4.445137294e+00 3.06 -3.592284010e+00 -4.106347826e+00 -4.409756021e+00 3.08 -3.525052073e+00 -4.063333195e+00 -4.372494980e+00 3.10 -3.456533338e+00 -4.018834949e+00 -4.333545749e+00 3.12 -3.386752186e+00 -3.972956740e+00 -4.293085281e+00 3.14 -3.315729963e+00 -3.925791385e+00 -4.251276985e+00 3.16 -3.243486380e+00 -3.877421627e+00 -4.208271724e+00 3.18 -3.170041065e+00 -3.827920869e+00 -4.164208752e+00 3.20 -3.095415272e+00 -3.777353858e+00 -4.119216573e+00 3.22 -3.019633771e+00 -3.725777340e+00 -4.073413751e+00 3.24 -2.942726910e+00 -3.673240695e+00 -4.026909657e+00 3.26 -2.864732833e+00 -3.619786560e+00 -3.979805165e+00 3.28 -2.785699829e+00 -3.565451442e+00 -3.932193308e+00 3.30 -2.705688770e+00 -3.510266346e+00 -3.884159879e+00 3.32 -2.624775547e+00 -3.454257418e+00 -3.835784003e+00 3.34 -2.543053457e+00 -3.397446623e+00 -3.787138669e+00 3.36 -2.460635404e+00 -3.339852472e+00 -3.738291227e+00 3.38 -2.377655836e+00 -3.281490812e+00 -3.689303865e+00 3.40 -2.294272291e+00 -3.222375701e+00 -3.640234050e+00 3.42 -2.210666425e+00 -3.162520369e+00 -3.591134951e+00 3.44 -2.127044439e+00 -3.101938285e+00 -3.542055844e+00 3.46 -2.043636772e+00 -3.040644344e+00 -3.493042497e+00 3.48 -1.960696976e+00 -2.978656158e+00 -3.444127898e+00 3.50 -1.878499702e+00 -2.915995468e+00 -3.395100969e+00 3.52 -1.797337720e+00 -2.852689647e+00 -3.345334481e+00 3.54 -1.717517943e+00 -2.788773295e+00 -3.295930553e+00 3.56 -1.639356447e+00 -2.724289883e+00 -3.247747461e+00 3.58 -1.563172539e+00 -2.659293409e+00 -3.199849751e+00 3.60 -1.489281966e+00 -2.593850023e+00 -3.152268533e+00 3.62 -1.417989462e+00 -2.528039544e+00 -3.105034068e+00 3.64 -1.349580889e+00 -2.461956795e+00 -3.058176007e+00 3.66 -1.284315311e+00 -2.395712672e+00 -3.011723584e+00 3.68 -1.222417420e+00 -2.329434837e+00 -2.965705761e+00 3.70 -1.164070730e+00 -2.263267926e+00 -2.920151316e+00 3.72 -1.109411996e+00 -2.197373180e+00 -2.875088847e+00 3.74 -1.058527223e+00 -2.131927384e+00 -2.830546702e+00 3.76 -1.011449586e+00 -2.067121057e+00 -2.786552820e+00 3.78 -9.681594234e-01 -2.003155834e+00 -2.743134483e+00 3.80 -9.285863476e-01 -1.940241051e+00 -2.700317994e+00 3.82 -8.926133534e-01 -1.878589584e+00 -2.658128288e+00 3.84 -8.600826671e-01 -1.818413055e+00 -2.616588505e+00 3.86 -8.308029589e-01 -1.759916586e+00 -2.575719560e+00 3.88 -8.045574574e-01 -1.703293325e+00 -2.535539746e+00 3.90 -7.811124643e-01 -1.648719018e+00 -2.496064406e+00 3.92 -7.602257663e-01 -1.596346922e+00 -2.457305720e+00 3.94 -7.416544851e-01 -1.546303361e+00 -2.419272625e+00 3.96 -7.251619803e-01 -1.498684175e+00 -2.381970892e+00 3.98 -7.105235186e-01 -1.453552301e+00 -2.345403359e+00 4.00 -6.975305302e-01 -1.410936614e+00 -2.309570307e+00 4.02 -6.846181709e-01 -1.370832103e+00 -2.274469957e+00 4.04 -6.521356364e-01 -1.333201346e+00 -2.240099035e+00 4.06 -6.186420256e-01 -1.297977178e+00 -2.206453382e+00 4.08 -1.266745607e+00 -1.265066367e+00 -2.173528541e+00 4.10 -1.232434868e+00 -1.234354055e+00 -2.141320298e+00 4.12 -1.210717005e+00 -1.205708689e+00 -2.109825132e+00 4.14 -1.189361914e+00 -1.178987166e+00 -2.079040557e+00 4.16 -1.168366909e+00 -1.154039908e+00 -2.048965338e+00 4.18 -1.147729229e+00 -1.130715626e+00 -2.019599593e+00 4.20 -1.127446057e+00 -1.108865570e+00 -1.990944779e+00 4.22 -1.107514524e+00 -1.088347119e+00 -1.963003588e+00 4.24 -1.087931722e+00 -1.069026603e+00 -1.935779785e+00 4.26 -1.068694706e+00 -1.050449341e+00 -1.909277987e+00 4.28 -1.049800503e+00 -1.026034492e+00 -1.883503440e+00 4.30 -1.031246121e+00 -9.798328039e-01 -1.858461780e+00 4.32 -1.013028547e+00 -9.081650002e-01 -1.834158823e+00 4.34 -9.951447606e-01 -8.756759121e-01 -1.810600359e+00 4.36 -9.775917343e-01 -8.601871956e-01 -1.787791980e+00 4.38 -9.603664400e-01 -8.450598109e-01 -1.765738917e+00 4.40 -9.430715892e-01 -8.302916624e-01 -1.744445898e+00 4.42 -9.186347556e-01 -8.158807938e-01 -1.723917007e+00 4.44 -8.673748889e-01 -8.018253697e-01 -1.704155546e+00 4.46 -7.738706926e-01 -7.881236642e-01 -1.685163889e+00 4.48 -7.208556002e-01 -7.747740543e-01 -1.666943329e+00 4.50 -7.103044632e-01 -7.617750137e-01 -1.649493908e+00 4.52 -6.999336452e-01 -7.491251075e-01 -1.632814236e+00 4.54 -6.897428490e-01 -7.368229861e-01 -1.616901292e+00 4.56 -6.797317862e-01 -7.248673783e-01 -1.601750211e+00 4.58 -6.699001745e-01 -7.132570820e-01 -1.587354054e+00 4.60 -6.602477343e-01 -7.019909540e-01 -1.573703571e+00 4.62 -6.507741845e-01 -6.910678977e-01 -1.560786952e+00 4.64 -6.414792372e-01 -6.804868473e-01 -1.548589572e+00 4.66 -6.323625915e-01 -6.702467509e-01 -1.537093745e+00 4.68 -6.234239263e-01 -6.603465497e-01 -1.526278482e+00 4.70 -6.146628917e-01 -6.507851542e-01 -1.516119270e+00 4.72 -6.060790991e-01 -6.415614164e-01 -1.506587890e+00 4.74 -5.976721098e-01 -6.326740981e-01 -1.497652266e+00 4.76 -5.894414218e-01 -6.241218350e-01 -1.489276390e+00 4.78 -5.813864545e-01 -6.159030953e-01 -1.481420317e+00 4.80 -5.735065321e-01 -6.080161330e-01 -1.474040249e+00 4.82 -5.658008639e-01 -6.004589359e-01 -1.467088738e+00 4.84 -5.582685233e-01 -5.932291667e-01 -1.460515009e+00 4.86 -5.509084230e-01 -5.863240980e-01 -1.454265416e+00 4.88 -5.437192890e-01 -5.797405406e-01 -1.448284045e+00 4.90 -5.366996311e-01 -5.734747639e-01 -1.442513450e+00 4.92 -5.285950527e-01 -5.660900347e-01 -1.433902665e+00 4.94 -5.033770396e-01 -5.392433429e-01 -1.383546698e+00 4.96 -4.192053506e-01 -4.457006862e-01 -1.184138662e+00 4.98 -2.253469495e-01 -2.333408918e-01 -6.750092475e-01 5.00 -6.960752631e-24 -1.330890724e-22 -3.140467410e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 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