# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti # implementation = 2025--Sharifi-H--Fe-Ti--LAMMPS--ipr1 # composition = Fe2Ti # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 3.760272075e+02 0.92 3.494102329e+02 0.94 3.234346609e+02 0.96 2.984775964e+02 0.98 2.747716881e+02 1.00 2.524459265e+02 1.02 2.315559317e+02 1.04 2.121063283e+02 1.06 1.940671720e+02 1.08 1.773859139e+02 1.10 1.619960424e+02 1.12 1.478232474e+02 1.14 1.347897542e+02 1.16 1.228173142e+02 1.18 1.118292130e+02 1.20 1.017515693e+02 1.22 9.251412944e+01 1.24 8.405070103e+01 1.26 7.629933584e+01 1.28 6.920234704e+01 1.30 6.270621504e+01 1.32 5.676142466e+01 1.34 5.132226108e+01 1.36 4.634658488e+01 1.38 4.179560029e+01 1.40 3.763362365e+01 1.42 3.382785902e+01 1.44 3.034818903e+01 1.46 2.716697512e+01 1.48 2.425887002e+01 1.50 2.160064313e+01 1.52 1.917101877e+01 1.54 1.695052611e+01 1.56 1.492136007e+01 1.58 1.306725260e+01 1.60 1.137335331e+01 1.62 9.826120690e+00 1.64 8.413219080e+00 1.66 7.123420929e+00 1.68 5.946518396e+00 1.70 4.873241223e+00 1.72 3.895172836e+00 1.74 3.004615449e+00 1.76 2.194483763e+00 1.78 1.458257833e+00 1.80 7.899365725e-01 1.82 1.839957685e-01 1.84 -3.646499497e-01 1.86 -8.606829366e-01 1.88 -1.308415837e+00 1.90 -1.711818569e+00 1.92 -2.074545144e+00 1.94 -2.399958762e+00 1.96 -2.691154823e+00 1.98 -2.950982139e+00 2.00 -3.182062438e+00 2.02 -3.386808272e+00 2.04 -3.567439546e+00 2.06 -3.725998707e+00 2.08 -3.864362807e+00 2.10 -3.984243579e+00 2.12 -4.087210484e+00 2.14 -4.174709285e+00 2.16 -4.248069979e+00 2.18 -4.308517419e+00 2.20 -4.357180028e+00 2.22 -4.395097136e+00 2.24 -4.423225747e+00 2.26 -4.442446828e+00 2.28 -4.453571096e+00 2.30 -4.457344378e+00 2.32 -4.454457936e+00 2.34 -4.445577982e+00 2.36 -4.431324727e+00 2.38 -4.412263741e+00 2.40 -4.388910411e+00 2.42 -4.361734059e+00 2.44 -4.331161745e+00 2.46 -4.297581752e+00 2.48 -4.261346815e+00 2.50 -4.222777076e+00 2.52 -4.182162808e+00 2.54 -4.139766930e+00 2.56 -4.095827306e+00 2.58 -4.050558871e+00 2.60 -4.004155581e+00 2.62 -3.956792209e+00 2.64 -3.908625996e+00 2.66 -3.859798177e+00 2.68 -3.810435373e+00 2.70 -3.760650890e+00 2.72 -3.710545897e+00 2.74 -3.660210521e+00 2.76 -3.609724843e+00 2.78 -3.559159813e+00 2.80 -3.508578079e+00 2.82 -3.458034743e+00 2.84 -3.407578044e+00 2.86 -3.357249979e+00 2.88 -3.307086863e+00 2.90 -3.257119847e+00 2.92 -3.207375381e+00 2.94 -3.157875650e+00 2.96 -3.108638968e+00 2.98 -3.059680150e+00 3.00 -3.011010844e+00 3.02 -2.962638180e+00 3.04 -2.914546075e+00 3.06 -2.866725359e+00 3.08 -2.819272450e+00 3.10 -2.772131019e+00 3.12 -2.725298229e+00 3.14 -2.678771026e+00 3.16 -2.632545079e+00 3.18 -2.586614942e+00 3.20 -2.540974210e+00 3.22 -2.495615668e+00 3.24 -2.450531432e+00 3.26 -2.405713094e+00 3.28 -2.361151861e+00 3.30 -2.316838702e+00 3.32 -2.272764488e+00 3.34 -2.228920153e+00 3.36 -2.185296850e+00 3.38 -2.141886122e+00 3.40 -2.098680088e+00 3.42 -2.055671637e+00 3.44 -2.012854640e+00 3.46 -1.970224177e+00 3.48 -1.927776782e+00 3.50 -1.885510701e+00 3.52 -1.843426168e+00 3.54 -1.801525691e+00 3.56 -1.759814346e+00 3.58 -1.718300069e+00 3.60 -1.676993945e+00 3.62 -1.635910475e+00 3.64 -1.595067805e+00 3.66 -1.554487914e+00 3.68 -1.514196721e+00 3.70 -1.474224116e+00 3.72 -1.434603868e+00 3.74 -1.395373416e+00 3.76 -1.356573514e+00 3.78 -1.318247731e+00 3.80 -1.280441802e+00 3.82 -1.243202848e+00 3.84 -1.206578492e+00 3.86 -1.170615890e+00 3.88 -1.135360751e+00 3.90 -1.100856364e+00 3.92 -1.067142703e+00 3.94 -1.034255645e+00 3.96 -1.002226335e+00 3.98 -9.710807251e-01 4.00 -9.408392846e-01 4.02 -9.115168789e-01 4.04 -8.831227945e-01 4.06 -8.556608833e-01 4.08 -8.291297940e-01 4.10 -8.035232614e-01 4.12 -7.788304291e-01 4.14 -7.550361861e-01 4.16 -7.321215083e-01 4.18 -7.100638024e-01 4.20 -6.888372551e-01 4.22 -6.684131968e-01 4.24 -6.487604875e-01 4.26 -6.298936815e-01 4.28 -6.137824870e-01 4.30 -6.150390730e-01 4.32 -6.484552935e-01 4.34 -6.495040966e-01 4.36 -6.361454550e-01 4.38 -6.229841236e-01 4.40 -6.100191070e-01 4.42 -5.972494138e-01 4.44 -5.846740332e-01 4.46 -5.722919228e-01 4.48 -5.601020017e-01 4.50 -5.481031480e-01 4.52 -5.362941976e-01 4.54 -5.246739447e-01 4.56 -5.132411416e-01 4.58 -5.019945004e-01 4.60 -4.909326933e-01 4.62 -4.800543539e-01 4.64 -4.693580780e-01 4.66 -4.588424252e-01 4.68 -4.485059196e-01 4.70 -4.383470516e-01 4.72 -4.283642787e-01 4.74 -4.185560270e-01 4.76 -4.089206927e-01 4.78 -3.994566432e-01 4.80 -3.901622188e-01 4.82 -3.810357337e-01 4.84 -3.720754780e-01 4.86 -3.632797185e-01 4.88 -3.546467004e-01 4.90 -3.461746489e-01 4.92 -3.373396777e-01 4.94 -3.215204122e-01 4.96 -2.793806869e-01 4.98 -1.707337531e-01 5.00 -2.855006421e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00