# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Ko-W-S-Grabowski-B--Nb-Ni-Ti # implementation = 2022--Lee-J-S--Nb-Ni-Ti--LAMMPS--ipr1 # composition = NbTi3 # 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 2026-08-31 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 1.584445683e+02 nan nan 0.92 1.506415828e+02 nan nan 0.94 1.431732269e+02 nan nan 0.96 1.360261589e+02 nan nan 0.98 1.291875476e+02 1.633854616e+02 nan 1.00 1.226450531e+02 1.559955868e+02 nan 1.02 1.163868082e+02 1.488960067e+02 1.630380244e+02 1.04 1.104014006e+02 1.420762055e+02 1.557139405e+02 1.06 1.046778557e+02 1.355260274e+02 1.486795849e+02 1.08 9.920562038e+01 1.292356648e+02 1.419241307e+02 1.10 9.397454687e+01 1.231956468e+02 1.354371483e+02 1.12 8.897487786e+01 1.173968276e+02 1.292085911e+02 1.14 8.419723178e+01 1.118303764e+02 1.232287807e+02 1.16 7.963258873e+01 1.064877665e+02 1.174883936e+02 1.18 7.527227693e+01 1.013607655e+02 1.119784479e+02 1.20 7.110795976e+01 9.644142562e+01 1.066902905e+02 1.22 6.713162314e+01 9.172207431e+01 1.016155852e+02 1.24 6.333556347e+01 8.719530509e+01 9.674630080e+01 1.26 5.971237603e+01 8.285396888e+01 9.207470005e+01 1.28 5.625494374e+01 7.869116549e+01 8.759332878e+01 1.30 5.295642634e+01 7.470023538e+01 8.329500555e+01 1.32 4.981025006e+01 7.087475174e+01 7.917281163e+01 1.34 4.681009755e+01 6.720851278e+01 7.522008140e+01 1.36 4.394989825e+01 6.369553425e+01 7.143039314e+01 1.38 4.122381909e+01 6.033004228e+01 6.779756008e+01 1.40 3.862625554e+01 5.710646630e+01 6.431562185e+01 1.42 3.615182300e+01 5.401943239e+01 6.097883628e+01 1.44 3.379534846e+01 5.106375662e+01 5.778167137e+01 1.46 3.155186252e+01 4.823443876e+01 5.471879775e+01 1.48 2.941659168e+01 4.552665613e+01 5.178508125e+01 1.50 2.738495092e+01 4.293575763e+01 4.897557581e+01 1.52 2.545253652e+01 4.045725798e+01 4.628551672e+01 1.54 2.361511922e+01 3.808683218e+01 4.371031396e+01 1.56 2.186863754e+01 3.582031003e+01 4.124554595e+01 1.58 2.020919142e+01 3.365367096e+01 3.888695337e+01 1.60 1.863303608e+01 3.158303897e+01 3.663043336e+01 1.62 1.713657603e+01 2.960467767e+01 3.447203380e+01 1.64 1.571635947e+01 2.771498558e+01 3.240794791e+01 1.66 1.436907270e+01 2.591049153e+01 3.043450893e+01 1.68 1.309153488e+01 2.418785017e+01 2.854818513e+01 1.70 1.188069293e+01 2.254383774e+01 2.674557488e+01 1.72 1.073361663e+01 2.097534783e+01 2.502340200e+01 1.74 9.647493896e+00 1.947938737e+01 2.337851116e+01 1.76 8.619626233e+00 1.805307274e+01 2.180786359e+01 1.78 7.647424367e+00 1.669362601e+01 2.030853284e+01 1.80 6.728404040e+00 1.539837122e+01 1.887770072e+01 1.82 5.860181946e+00 1.416473090e+01 1.751265340e+01 1.84 5.040471839e+00 1.299022265e+01 1.621077767e+01 1.86 4.267080780e+00 1.187245580e+01 1.496955728e+01 1.88 3.537905520e+00 1.080912824e+01 1.378656944e+01 1.90 2.850929026e+00 9.798023289e+00 1.265948148e+01 1.92 2.204217136e+00 8.837006755e+00 1.158604759e+01 1.94 1.595915338e+00 7.924023991e+00 1.056410566e+01 1.96 1.024245673e+00 7.057097126e+00 9.591574279e+00 1.98 4.875037548e-01 6.234322349e+00 8.666449850e+00 2.00 -1.594409981e-02 5.453867295e+00 7.786803736e+00 2.02 -4.876636283e-01 4.713968522e+00 6.950779587e+00 2.04 -9.291552802e-01 4.012929065e+00 6.156590715e+00 2.06 -1.341856770e+00 3.349116073e+00 5.402517588e+00 2.08 -1.727145534e+00 2.720958535e+00 4.686905401e+00 2.10 -2.086341097e+00 2.126945070e+00 4.008161736e+00 2.12 -2.420707345e+00 1.565621799e+00 3.364754311e+00 2.14 -2.731454714e+00 1.035590291e+00 2.755208805e+00 2.16 -3.019742293e+00 5.355055732e-01 2.178106758e+00 2.18 -3.286679853e+00 6.407421385e-02 1.632083555e+00 2.20 -3.533329792e+00 -3.799475312e-01 1.115826473e+00 2.22 -3.760709008e+00 -7.977555096e-01 6.280728010e-01 2.24 -3.969790704e+00 -1.190499397e+00 1.676080295e-01 2.26 -4.161506119e+00 -1.559284368e+00 -2.667358990e-01 2.28 -4.336746197e+00 -1.905172706e+00 -6.760822770e-01 2.30 -4.496363190e+00 -2.229185358e+00 -1.061511254e+00 2.32 -4.641172201e+00 -2.532303436e+00 -1.424061411e+00 2.34 -4.771952668e+00 -2.815469665e+00 -1.764731266e+00 2.36 -4.889449792e+00 -3.079589781e+00 -2.084480734e+00 2.38 -4.994375907e+00 -3.325533880e+00 -2.384232540e+00 2.40 -5.087411802e+00 -3.554137723e+00 -2.664873564e+00 2.42 -5.169207990e+00 -3.766203989e+00 -2.927256159e+00 2.44 -5.240385930e+00 -3.962503490e+00 -3.172199410e+00 2.46 -5.301538710e+00 -4.143776340e+00 -3.400490345e+00 2.48 -5.353202450e+00 -4.310733085e+00 -3.612885118e+00 2.50 -5.395899626e+00 -4.464055789e+00 -3.810110135e+00 2.52 -5.430296184e+00 -4.604399090e+00 -3.992863147e+00 2.54 -5.456784512e+00 -4.732391210e+00 -4.161814304e+00 2.56 -5.475834914e+00 -4.848634931e+00 -4.317607166e+00 2.58 -5.487895968e+00 -4.953707699e+00 -4.460859688e+00 2.60 -5.493395424e+00 -5.048158024e+00 -4.592165163e+00 2.62 -5.492741057e+00 -5.132529367e+00 -4.712093128e+00 2.64 -5.486118016e+00 -5.207332727e+00 -4.821190250e+00 2.66 -5.472220397e+00 -5.273051813e+00 -4.919981167e+00 2.68 -5.453995390e+00 -5.330155467e+00 -5.008969309e+00 2.70 -5.432803460e+00 -5.379093039e+00 -5.088637683e+00 2.72 -5.407204221e+00 -5.420295111e+00 -5.159449634e+00 2.74 -5.377502706e+00 -5.454174209e+00 -5.221849578e+00 2.76 -5.343989102e+00 -5.481125484e+00 -5.276263711e+00 2.78 -5.306939374e+00 -5.501527365e+00 -5.323100684e+00 2.80 -5.266615866e+00 -5.515742196e+00 -5.362752267e+00 2.82 -5.223267879e+00 -5.524116846e+00 -5.395593977e+00 2.84 -5.177132222e+00 -5.526983297e+00 -5.421983466e+00 2.86 -5.128433751e+00 -5.524659213e+00 -5.442149368e+00 2.88 -5.077385877e+00 -5.517448487e+00 -5.456192685e+00 2.90 -5.024191062e+00 -5.505641768e+00 -5.465209707e+00 2.92 -4.969041286e+00 -5.489516972e+00 -5.469175356e+00 2.94 -4.912118508e+00 -5.469339770e+00 -5.468272467e+00 2.96 -4.853595102e+00 -5.445364064e+00 -5.462778839e+00 2.98 -4.793634271e+00 -5.417832439e+00 -5.452960339e+00 3.00 -4.732390454e+00 -5.386976606e+00 -5.439071352e+00 3.02 -4.670009715e+00 -5.352799340e+00 -5.421355228e+00 3.04 -4.606630108e+00 -5.312980776e+00 -5.400044703e+00 3.06 -4.542382039e+00 -5.267269443e+00 -5.375362306e+00 3.08 -4.477388609e+00 -5.225820571e+00 -5.347520751e+00 3.10 -4.411765937e+00 -5.182154358e+00 -5.316723323e+00 3.12 -4.345623481e+00 -5.136317637e+00 -5.283164237e+00 3.14 -4.279064339e+00 -5.088477972e+00 -5.247028994e+00 3.16 -4.212185540e+00 -5.038795030e+00 -5.208494719e+00 3.18 -4.145078322e+00 -4.987420899e+00 -5.167730491e+00 3.20 -4.077828399e+00 -4.934500386e+00 -5.124897653e+00 3.22 -4.010516221e+00 -4.880171311e+00 -5.080150124e+00 3.24 -3.943217215e+00 -4.824564784e+00 -5.033634683e+00 3.26 -3.876002026e+00 -4.767805478e+00 -4.985491260e+00 3.28 -3.808936740e+00 -4.710011886e+00 -4.935853199e+00 3.30 -3.742083102e+00 -4.651296573e+00 -4.884847530e+00 3.32 -3.675498725e+00 -4.591766417e+00 -4.832595210e+00 3.34 -3.609237286e+00 -4.531522842e+00 -4.779211376e+00 3.36 -3.543348721e+00 -4.470662042e+00 -4.724805574e+00 3.38 -3.477879408e+00 -4.409275194e+00 -4.669481984e+00 3.40 -3.412872336e+00 -4.347448670e+00 -4.613339642e+00 3.42 -3.348367281e+00 -4.285264235e+00 -4.556472643e+00 3.44 -3.284400963e+00 -4.222799238e+00 -4.498970347e+00 3.46 -3.221007199e+00 -4.160126798e+00 -4.440917569e+00 3.48 -3.158217051e+00 -4.097315986e+00 -4.382124230e+00 3.50 -3.096058969e+00 -4.034431992e+00 -4.316266191e+00 3.52 -3.034558924e+00 -3.971536292e+00 -4.228949246e+00 3.54 -2.973740537e+00 -3.908686808e+00 -4.148684967e+00 3.56 -2.913625202e+00 -3.845938062e+00 -4.091971319e+00 3.58 -2.854232208e+00 -3.783341320e+00 -4.035023145e+00 3.60 -2.795578847e+00 -3.720944736e+00 -3.977901180e+00 3.62 -2.737680523e+00 -3.658793488e+00 -3.920662900e+00 3.64 -2.680550858e+00 -3.596929910e+00 -3.863362659e+00 3.66 -2.624201787e+00 -3.535393617e+00 -3.806051814e+00 3.68 -2.568643653e+00 -3.474221625e+00 -3.748778852e+00 3.70 -2.513885300e+00 -3.413448472e+00 -3.691589510e+00 3.72 -2.459934155e+00 -3.353106326e+00 -3.634526890e+00 3.74 -2.406796309e+00 -3.293225094e+00 -3.577631570e+00 3.76 -2.354476602e+00 -3.233832527e+00 -3.520941712e+00 3.78 -2.302978687e+00 -3.174954317e+00 -3.464493167e+00 3.80 -2.252305113e+00 -3.116614195e+00 -3.408319570e+00 3.82 -2.202457383e+00 -3.058834023e+00 -3.352452441e+00 3.84 -2.153436023e+00 -3.001633881e+00 -3.296921272e+00 3.86 -2.105240644e+00 -2.945032152e+00 -3.241753620e+00 3.88 -2.057870000e+00 -2.889045604e+00 -3.186975192e+00 3.90 -2.011322042e+00 -2.833689469e+00 -3.132609925e+00 3.92 -1.965593973e+00 -2.778977516e+00 -3.078680064e+00 3.94 -1.920682299e+00 -2.724922125e+00 -3.025206245e+00 3.96 -1.876582878e+00 -2.671534357e+00 -2.972207559e+00 3.98 -1.833290962e+00 -2.618824018e+00 -2.919701630e+00 4.00 -1.790801243e+00 -2.566799722e+00 -2.867704677e+00 4.02 -1.747378688e+00 -2.515468958e+00 -2.816231585e+00 4.04 -1.679258894e+00 -2.464838142e+00 -2.765295960e+00 4.06 -1.524512451e+00 -2.414912677e+00 -2.714910197e+00 4.08 -1.233182995e+00 -2.365697005e+00 -2.665085532e+00 4.10 -1.198215962e+00 -2.317194659e+00 -2.615832100e+00 4.12 -1.172552950e+00 -2.269408316e+00 -2.567158988e+00 4.14 -1.147342355e+00 -2.222339837e+00 -2.519074287e+00 4.16 -1.122580286e+00 -2.175990321e+00 -2.471585139e+00 4.18 -1.098262618e+00 -2.130360142e+00 -2.424697786e+00 4.20 -1.074385021e+00 -2.085448995e+00 -2.378417616e+00 4.22 -1.050942975e+00 -2.041255931e+00 -2.332749204e+00 4.24 -1.027931794e+00 -1.997779401e+00 -2.287696356e+00 4.26 -1.005346644e+00 -1.954383002e+00 -2.243262148e+00 4.28 -9.831825632e-01 -1.898333344e+00 -2.199448965e+00 4.30 -9.614344763e-01 -1.792796130e+00 -2.156258536e+00 4.32 -9.400972117e-01 -1.612434056e+00 -2.113691973e+00 4.34 -9.191655163e-01 -1.531748680e+00 -2.071749801e+00 4.36 -8.986340691e-01 -1.500881993e+00 -2.030431994e+00 4.38 -8.784974940e-01 -1.470502729e+00 -1.989738003e+00 4.40 -8.577179385e-01 -1.440609207e+00 -1.949666787e+00 4.42 -8.174412292e-01 -1.411199416e+00 -1.910216843e+00 4.44 -6.947754289e-01 -1.382271036e+00 -1.871386230e+00 4.46 -3.718992070e-01 -1.353821459e+00 -1.833172599e+00 4.48 -1.442292367e-01 -1.325847805e+00 -1.795573215e+00 4.50 -1.415877550e-01 -1.298346942e+00 -1.758584983e+00 4.52 -1.390206152e-01 -1.271315502e+00 -1.722204468e+00 4.54 -1.365247792e-01 -1.244749896e+00 -1.686427922e+00 4.56 -1.340972459e-01 -1.218646334e+00 -1.651251299e+00 4.58 -1.317350633e-01 -1.193000835e+00 -1.616670280e+00 4.60 -1.294353392e-01 -1.167809246e+00 -1.582680288e+00 4.62 -1.271952511e-01 -1.143067250e+00 -1.549276511e+00 4.64 -1.250120547e-01 -1.118770386e+00 -1.516453914e+00 4.66 -1.228830910e-01 -1.094914055e+00 -1.484207260e+00 4.68 -1.208057933e-01 -1.071493539e+00 -1.452531122e+00 4.70 -1.187776914e-01 -1.048504004e+00 -1.421419903e+00 4.72 -1.167964167e-01 -1.025940517e+00 -1.390867847e+00 4.74 -1.148597044e-01 -1.003798057e+00 -1.360869052e+00 4.76 -1.129653961e-01 -9.820715180e-01 -1.331417486e+00 4.78 -1.111114409e-01 -9.607557260e-01 -1.302506998e+00 4.80 -1.092958956e-01 -9.398454432e-01 -1.274131329e+00 4.82 -1.075169244e-01 -9.193353782e-01 -1.246284125e+00 4.84 -1.057727977e-01 -8.992201932e-01 -1.218958948e+00 4.86 -1.040618904e-01 -8.794945121e-01 -1.192149282e+00 4.88 -1.023826796e-01 -8.601529276e-01 -1.165848549e+00 4.90 -1.007337418e-01 -8.411900073e-01 -1.140050114e+00 4.92 -9.882806815e-02 -8.208350676e-01 -1.112568092e+00 4.94 -9.308210352e-02 -7.768541340e-01 -1.055876245e+00 4.96 -7.482055700e-02 -6.510662414e-01 -8.957184842e-01 4.98 -3.667697195e-02 -3.629653686e-01 -5.151632115e-01 5.00 -9.917614856e-25 -2.008878404e-22 -1.804597218e-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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