# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Mn # implementation = 2025--Sharifi-H--Fe-Ti-Mn--LAMMPS--ipr1 # composition = FeMnTi2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 8.476127867e+02 8.476127867e+02 1.00 7.808407853e+02 7.808407853e+02 1.02 7.178166334e+02 7.178166334e+02 1.04 6.585583337e+02 6.585583337e+02 1.06 6.030541374e+02 6.030541374e+02 1.08 5.512590355e+02 5.512590355e+02 1.10 5.030958133e+02 5.030958133e+02 1.12 4.584583770e+02 4.584583770e+02 1.14 4.172162738e+02 4.172162738e+02 1.16 3.792196973e+02 3.792196973e+02 1.18 3.443044749e+02 3.443044749e+02 1.20 3.122967513e+02 3.122967513e+02 1.22 2.830171966e+02 2.830171966e+02 1.24 2.562846439e+02 2.562846439e+02 1.26 2.319191463e+02 2.319191463e+02 1.28 2.097444612e+02 2.097444612e+02 1.30 1.895900026e+02 1.895900026e+02 1.32 1.712923176e+02 1.712923176e+02 1.34 1.546961430e+02 1.546961430e+02 1.36 1.396551032e+02 1.396551032e+02 1.38 1.260321090e+02 1.260321090e+02 1.40 1.136995103e+02 1.136995103e+02 1.42 1.025390529e+02 1.025390529e+02 1.44 9.244168043e+01 9.244168043e+01 1.46 8.330722136e+01 8.330722136e+01 1.48 7.504399010e+01 7.504399010e+01 1.50 6.756833007e+01 6.756833007e+01 1.52 6.080412153e+01 6.080412153e+01 1.54 5.468226946e+01 5.468226946e+01 1.56 4.914018859e+01 4.914018859e+01 1.58 4.412129450e+01 4.412129450e+01 1.60 3.957450819e+01 3.957450819e+01 1.62 3.545378186e+01 3.545378186e+01 1.64 3.171764931e+01 3.171764931e+01 1.66 2.832880212e+01 2.832880212e+01 1.68 2.525368477e+01 2.525368477e+01 1.70 2.246212300e+01 2.246212300e+01 1.72 1.992699306e+01 1.992699306e+01 1.74 1.762391913e+01 1.762391913e+01 1.76 1.553099606e+01 1.553099606e+01 1.78 1.362853355e+01 1.362853355e+01 1.80 1.189882043e+01 1.189882043e+01 1.82 1.032591426e+01 1.032591426e+01 1.84 8.895453155e+00 8.895453155e+00 1.86 7.594487853e+00 7.594487853e+00 1.88 6.411332333e+00 6.411332333e+00 1.90 5.335431099e+00 5.335431099e+00 1.92 4.357241249e+00 4.357241249e+00 1.94 3.468127816e+00 3.468127816e+00 1.96 2.660270898e+00 2.660270898e+00 1.98 1.926576889e+00 1.926576889e+00 2.00 1.260584214e+00 1.260584214e+00 2.02 6.563968901e-01 6.563968901e-01 2.04 1.086317155e-01 1.086317155e-01 2.06 -3.876271313e-01 -3.876271313e-01 2.08 -8.368653634e-01 -8.368653634e-01 2.10 -1.243156620e+00 -1.243156620e+00 2.12 -1.610212173e+00 -1.610212173e+00 2.14 -1.941423290e+00 -1.941423290e+00 2.16 -2.239888431e+00 -2.239888431e+00 2.18 -2.508438107e+00 -2.508438107e+00 2.20 -2.749657642e+00 -2.749657642e+00 2.22 -2.965908045e+00 -2.965908045e+00 2.24 -3.159345146e+00 -3.159345146e+00 2.26 -3.331937120e+00 -3.331937120e+00 2.28 -3.485480559e+00 -3.485480559e+00 2.30 -3.621615196e+00 -3.621615196e+00 2.32 -3.741841422e+00 -3.741841422e+00 2.34 -3.847551351e+00 -3.847551351e+00 2.36 -3.940021251e+00 -3.940021251e+00 2.38 -4.020412504e+00 -4.020412504e+00 2.40 -4.089781725e+00 -4.089781725e+00 2.42 -4.149090039e+00 -4.149090039e+00 2.44 -4.199211571e+00 -4.199211571e+00 2.46 -4.240932789e+00 -4.240932789e+00 2.48 -4.274933183e+00 -4.274933183e+00 2.50 -4.301824947e+00 -4.301824947e+00 2.52 -4.322169736e+00 -4.322169736e+00 2.54 -4.336484144e+00 -4.336484144e+00 2.56 -4.345263181e+00 -4.345263181e+00 2.58 -4.348976288e+00 -4.348976288e+00 2.60 -4.348051334e+00 -4.348051334e+00 2.62 -4.342877725e+00 -4.342877725e+00 2.64 -4.333809806e+00 -4.333809806e+00 2.66 -4.321169983e+00 -4.321169983e+00 2.68 -4.305251574e+00 -4.305251574e+00 2.70 -4.286321402e+00 -4.286321402e+00 2.72 -4.264622181e+00 -4.264622181e+00 2.74 -4.240374674e+00 -4.240374674e+00 2.76 -4.213779663e+00 -4.213779663e+00 2.78 -4.185019745e+00 -4.185019745e+00 2.80 -4.154260945e+00 -4.154260945e+00 2.82 -4.121654181e+00 -4.121654181e+00 2.84 -4.087336589e+00 -4.087336589e+00 2.86 -4.051432712e+00 -4.051432712e+00 2.88 -4.014055577e+00 -4.014055577e+00 2.90 -3.975307674e+00 -3.975307674e+00 2.92 -3.935281846e+00 -3.935281846e+00 2.94 -3.894062106e+00 -3.894062106e+00 2.96 -3.851724381e+00 -3.851724381e+00 2.98 -3.808337204e+00 -3.808337204e+00 3.00 -3.763962349e+00 -3.763962349e+00 3.02 -3.718655323e+00 -3.718655323e+00 3.04 -3.672464806e+00 -3.672464806e+00 3.06 -3.625434799e+00 -3.625434799e+00 3.08 -3.577611051e+00 -3.577611051e+00 3.10 -3.529026283e+00 -3.529026283e+00 3.12 -3.479712588e+00 -3.479712588e+00 3.14 -3.429698717e+00 -3.429698717e+00 3.16 -3.379010389e+00 -3.379010389e+00 3.18 -3.327670651e+00 -3.327670651e+00 3.20 -3.275700247e+00 -3.275700247e+00 3.22 -3.223117974e+00 -3.223117974e+00 3.24 -3.169941046e+00 -3.169941046e+00 3.26 -3.116185462e+00 -3.116185462e+00 3.28 -3.061866381e+00 -3.061866381e+00 3.30 -3.006998521e+00 -3.006998521e+00 3.32 -2.951596559e+00 -2.951596559e+00 3.34 -2.895675567e+00 -2.895675567e+00 3.36 -2.839251468e+00 -2.839251468e+00 3.38 -2.782341512e+00 -2.782341512e+00 3.40 -2.724964796e+00 -2.724964796e+00 3.42 -2.667142800e+00 -2.667142800e+00 3.44 -2.608899957e+00 -2.608899957e+00 3.46 -2.550264247e+00 -2.550264247e+00 3.48 -2.491267801e+00 -2.491267801e+00 3.50 -2.431947516e+00 -2.431947516e+00 3.52 -2.372345659e+00 -2.372345659e+00 3.54 -2.312510444e+00 -2.312510444e+00 3.56 -2.252496567e+00 -2.252496567e+00 3.58 -2.192365675e+00 -2.192365675e+00 3.60 -2.132186733e+00 -2.132186733e+00 3.62 -2.072036280e+00 -2.072036280e+00 3.64 -2.011998525e+00 -2.011998525e+00 3.66 -1.952165262e+00 -1.952165262e+00 3.68 -1.892635574e+00 -1.892635574e+00 3.70 -1.833515287e+00 -1.833515287e+00 3.72 -1.774916162e+00 -1.774916162e+00 3.74 -1.716954802e+00 -1.716954802e+00 3.76 -1.659751273e+00 -1.659751273e+00 3.78 -1.603427447e+00 -1.603427447e+00 3.80 -1.548105108e+00 -1.548105108e+00 3.82 -1.493903848e+00 -1.493903848e+00 3.84 -1.440938857e+00 -1.440938857e+00 3.86 -1.389318671e+00 -1.389318671e+00 3.88 -1.339142989e+00 -1.339142989e+00 3.90 -1.290500669e+00 -1.290500669e+00 3.92 -1.243468005e+00 -1.243468005e+00 3.94 -1.198107372e+00 -1.198107372e+00 3.96 -1.154466304e+00 -1.154466304e+00 3.98 -1.112577049e+00 -1.112577049e+00 4.00 -1.072456589e+00 -1.072456589e+00 4.02 -1.034107119e+00 -1.034107119e+00 4.04 -9.975169070e-01 -9.975169070e-01 4.06 -9.626614732e-01 -9.626614732e-01 4.08 -9.295049989e-01 -9.295049989e-01 4.10 -8.980018737e-01 -8.980018737e-01 4.12 -8.680982971e-01 -8.680982971e-01 4.14 -8.397338627e-01 -8.397338627e-01 4.16 -8.128430658e-01 -8.128430658e-01 4.18 -7.873566953e-01 -7.873566953e-01 4.20 -7.632030837e-01 -7.632030837e-01 4.22 -7.403092089e-01 -7.403092089e-01 4.24 -7.186016457e-01 -7.186016457e-01 4.26 -6.976343098e-01 -6.976343098e-01 4.28 -6.703451817e-01 -6.703451817e-01 4.30 -6.227113797e-01 -6.227113797e-01 4.32 -5.589142526e-01 -5.589142526e-01 4.34 -5.293386443e-01 -5.293386443e-01 4.36 -5.136108039e-01 -5.136108039e-01 4.38 -4.981671649e-01 -4.981671649e-01 4.40 -4.830054630e-01 -4.830054630e-01 4.42 -4.681235272e-01 -4.681235272e-01 4.44 -4.535192180e-01 -4.535192180e-01 4.46 -4.391903874e-01 -4.391903874e-01 4.48 -4.251348536e-01 -4.251348536e-01 4.50 -4.113503860e-01 -4.113503860e-01 4.52 -3.978346966e-01 -3.978346966e-01 4.54 -3.845854354e-01 -3.845854354e-01 4.56 -3.716001887e-01 -3.716001887e-01 4.58 -3.588764791e-01 -3.588764791e-01 4.60 -3.464117671e-01 -3.464117671e-01 4.62 -3.342034533e-01 -3.342034533e-01 4.64 -3.222488807e-01 -3.222488807e-01 4.66 -3.105453385e-01 -3.105453385e-01 4.68 -2.990900652e-01 -2.990900652e-01 4.70 -2.878802517e-01 -2.878802517e-01 4.72 -2.769130454e-01 -2.769130454e-01 4.74 -2.661855530e-01 -2.661855530e-01 4.76 -2.556948448e-01 -2.556948448e-01 4.78 -2.454379571e-01 -2.454379571e-01 4.80 -2.354118962e-01 -2.354118962e-01 4.82 -2.256136414e-01 -2.256136414e-01 4.84 -2.160401479e-01 -2.160401479e-01 4.86 -2.066883501e-01 -2.066883501e-01 4.88 -1.975551645e-01 -1.975551645e-01 4.90 -1.886374921e-01 -1.886374921e-01 4.92 -1.795430662e-01 -1.795430662e-01 4.94 -1.655787658e-01 -1.655787658e-01 4.96 -1.353223345e-01 -1.353223345e-01 4.98 -7.406988384e-02 -7.406988384e-02 5.00 -2.176723194e-22 -2.174506694e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 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