# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al-Mn # implementation = 2025--Sharifi-H--Ti-Al-Mn--LAMMPS--ipr1 # composition = Al2Ti # 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 2.184618524e+02 0.92 2.108674493e+02 0.94 2.031555016e+02 0.96 1.953600387e+02 0.98 1.875159006e+02 1.00 1.796578704e+02 1.02 1.718199122e+02 1.04 1.640345352e+02 1.06 1.563322889e+02 1.08 1.487413798e+02 1.10 1.412874059e+02 1.12 1.339931924e+02 1.14 1.268787135e+02 1.16 1.199610886e+02 1.18 1.132546364e+02 1.20 1.067709772e+02 1.22 1.005191719e+02 1.24 9.450588539e+01 1.26 8.873556828e+01 1.28 8.321064854e+01 1.30 7.793172974e+01 1.32 7.289778885e+01 1.34 6.810636962e+01 1.36 6.355376881e+01 1.38 5.923521409e+01 1.40 5.514503094e+01 1.42 5.127679807e+01 1.44 4.762349083e+01 1.46 4.417760846e+01 1.48 4.093129278e+01 1.50 3.787643915e+01 1.52 3.500479119e+01 1.54 3.230802374e+01 1.56 2.977781506e+01 1.58 2.740590918e+01 1.60 2.518416909e+01 1.62 2.310462154e+01 1.64 2.115949413e+01 1.66 1.934124547e+01 1.68 1.764258910e+01 1.70 1.605651188e+01 1.72 1.457628735e+01 1.74 1.319548488e+01 1.76 1.190797505e+01 1.78 1.070793831e+01 1.80 9.589866141e+00 1.82 8.548546335e+00 1.84 7.579057414e+00 1.86 6.676762473e+00 1.88 5.837301590e+00 1.90 5.056583173e+00 1.92 4.330774393e+00 1.94 3.656290949e+00 1.96 3.029784249e+00 1.98 2.448121942e+00 2.00 1.908373823e+00 2.02 1.407801241e+00 2.04 9.438463513e-01 2.06 5.141289218e-01 2.08 1.164313281e-01 2.10 -2.512924018e-01 2.12 -5.909480369e-01 2.14 -9.043257869e-01 2.16 -1.193107248e+00 2.18 -1.458871807e+00 2.20 -1.703102699e+00 2.22 -1.927192702e+00 2.24 -2.132449497e+00 2.26 -2.320100730e+00 2.28 -2.491298770e+00 2.30 -2.647125188e+00 2.32 -2.788594993e+00 2.34 -2.916660594e+00 2.36 -3.032215553e+00 2.38 -3.136098109e+00 2.40 -3.229094491e+00 2.42 -3.311942050e+00 2.44 -3.385332193e+00 2.46 -3.449893571e+00 2.48 -3.504797615e+00 2.50 -3.548817377e+00 2.52 -3.590562600e+00 2.54 -3.625900796e+00 2.56 -3.655370364e+00 2.58 -3.679465762e+00 2.60 -3.698640986e+00 2.62 -3.713312771e+00 2.64 -3.723863572e+00 2.66 -3.730644308e+00 2.68 -3.733976899e+00 2.70 -3.734148980e+00 2.72 -3.731404112e+00 2.74 -3.725963903e+00 2.76 -3.718033466e+00 2.78 -3.707802739e+00 2.80 -3.695447703e+00 2.82 -3.681131486e+00 2.84 -3.665005368e+00 2.86 -3.647209698e+00 2.88 -3.627874732e+00 2.90 -3.607121401e+00 2.92 -3.585062018e+00 2.94 -3.561800944e+00 2.96 -3.537435197e+00 2.98 -3.512055031e+00 3.00 -3.485744473e+00 3.02 -3.458581816e+00 3.04 -3.430640088e+00 3.06 -3.401987473e+00 3.08 -3.372687699e+00 3.10 -3.342800402e+00 3.12 -3.312381446e+00 3.14 -3.281483227e+00 3.16 -3.250154945e+00 3.18 -3.218442859e+00 3.20 -3.186390520e+00 3.22 -3.154038984e+00 3.24 -3.121427011e+00 3.26 -3.088591249e+00 3.28 -3.055566406e+00 3.30 -3.022385404e+00 3.32 -2.989079538e+00 3.34 -2.955678610e+00 3.36 -2.922211066e+00 3.38 -2.888704133e+00 3.40 -2.855183944e+00 3.42 -2.821675667e+00 3.44 -2.788203642e+00 3.46 -2.754791512e+00 3.48 -2.721462369e+00 3.50 -2.688238896e+00 3.52 -2.655143532e+00 3.54 -2.622198624e+00 3.56 -2.589426596e+00 3.58 -2.556850111e+00 3.60 -2.524492223e+00 3.62 -2.492376508e+00 3.64 -2.460527162e+00 3.66 -2.428969039e+00 3.68 -2.397727621e+00 3.70 -2.366828893e+00 3.72 -2.336299092e+00 3.74 -2.306164328e+00 3.76 -2.276450066e+00 3.78 -2.247180448e+00 3.80 -2.218377510e+00 3.82 -2.190060291e+00 3.84 -2.162243911e+00 3.86 -2.134938672e+00 3.88 -2.108149270e+00 3.90 -2.081874191e+00 3.92 -2.056105367e+00 3.94 -2.030828153e+00 3.96 -2.006021645e+00 3.98 -1.981659346e+00 4.00 -1.957710135e+00 4.02 -1.934139481e+00 4.04 -1.910910813e+00 4.06 -1.887986933e+00 4.08 -1.865331395e+00 4.10 -1.842909727e+00 4.12 -1.820690449e+00 4.14 -1.798645827e+00 4.16 -1.776752336e+00 4.18 -1.754990844e+00 4.20 -1.733346554e+00 4.22 -1.711808721e+00 4.24 -1.690370239e+00 4.26 -1.668601282e+00 4.28 -1.637050476e+00 4.30 -1.555324747e+00 4.32 -1.336513438e+00 4.34 -1.229484313e+00 4.36 -1.208793252e+00 4.38 -1.188361482e+00 4.40 -1.168188693e+00 4.42 -1.148274514e+00 4.44 -1.128618482e+00 4.46 -1.109220020e+00 4.48 -1.090078432e+00 4.50 -1.071192904e+00 4.52 -1.052562510e+00 4.54 -1.034186213e+00 4.56 -1.016062873e+00 4.58 -9.981912537e-01 4.60 -9.805700254e-01 4.62 -9.631977733e-01 4.64 -9.460730012e-01 4.66 -9.291941365e-01 4.68 -9.125595352e-01 4.70 -8.961674864e-01 4.72 -8.800162167e-01 4.74 -8.641038941e-01 4.76 -8.484286325e-01 4.78 -8.329884949e-01 4.80 -8.177814974e-01 4.82 -8.028056128e-01 4.84 -7.880587734e-01 4.86 -7.735388749e-01 4.88 -7.592437787e-01 4.90 -7.451713156e-01 4.92 -7.303786118e-01 4.94 -7.026263509e-01 4.96 -6.227114327e-01 4.98 -3.941438141e-01 5.00 -6.007936357e-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