# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = Al2Fe # 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 3.829068189e+02 0.92 3.529621863e+02 0.94 3.256324861e+02 0.96 3.006683886e+02 0.98 2.778440602e+02 1.00 2.569555842e+02 1.02 2.378192599e+02 1.04 2.204337794e+02 1.06 2.092733746e+02 1.08 2.040853461e+02 1.10 2.024320919e+02 1.12 2.025685634e+02 1.14 2.032815860e+02 1.16 2.037610823e+02 1.18 2.034986979e+02 1.20 2.022083508e+02 1.22 1.997643803e+02 1.24 1.961538329e+02 1.26 1.914399465e+02 1.28 1.857345511e+02 1.30 1.791774851e+02 1.32 1.719215202e+02 1.34 1.641215891e+02 1.36 1.559273228e+02 1.38 1.474781261e+02 1.40 1.389001621e+02 1.42 1.303047551e+02 1.44 1.217878480e+02 1.46 1.134301786e+02 1.48 1.052979858e+02 1.50 9.744407562e+01 1.52 8.990905049e+01 1.54 8.272263502e+01 1.56 7.590502104e+01 1.58 6.946818110e+01 1.60 6.341711800e+01 1.62 5.775102351e+01 1.64 5.246433521e+01 1.66 4.754768561e+01 1.68 4.298874085e+01 1.70 3.877293369e+01 1.72 3.488409516e+01 1.74 3.130499190e+01 1.76 2.801777730e+01 1.78 2.500433621e+01 1.80 2.224658109e+01 1.82 1.972674660e+01 1.84 1.742758217e+01 1.86 1.533249445e+01 1.88 1.342565089e+01 1.90 1.169205088e+01 1.92 1.011756989e+01 1.94 8.688981006e+00 1.96 7.393956465e+00 1.98 6.221047904e+00 2.00 5.159661292e+00 2.02 4.200027706e+00 2.04 3.333185780e+00 2.06 2.551068519e+00 2.08 1.846353834e+00 2.10 1.212333194e+00 2.12 6.428526426e-01 2.14 1.322629084e-01 2.16 -3.246208525e-01 2.18 -7.325559069e-01 2.20 -1.095905995e+00 2.22 -1.418672681e+00 2.24 -1.704524193e+00 2.26 -1.956822090e+00 2.28 -2.178645777e+00 2.30 -2.372815106e+00 2.32 -2.541911246e+00 2.34 -2.688295872e+00 2.36 -2.814128869e+00 2.38 -2.921384669e+00 2.40 -3.011867264e+00 2.42 -3.087224081e+00 2.44 -3.148958752e+00 2.46 -3.198381961e+00 2.48 -3.232280210e+00 2.50 -3.245984296e+00 2.52 -3.265940303e+00 2.54 -3.278222363e+00 2.56 -3.283762280e+00 2.58 -3.283398225e+00 2.60 -3.277883120e+00 2.62 -3.267892310e+00 2.64 -3.254030622e+00 2.66 -3.236838814e+00 2.68 -3.216799493e+00 2.70 -3.194342535e+00 2.72 -3.169850044e+00 2.74 -3.143660888e+00 2.76 -3.116074853e+00 2.78 -3.087356435e+00 2.80 -3.057738303e+00 2.82 -3.027424469e+00 2.84 -2.996593167e+00 2.86 -2.965399494e+00 2.88 -2.933977803e+00 2.90 -2.902443886e+00 2.92 -2.870896965e+00 2.94 -2.839421496e+00 2.96 -2.808088808e+00 2.98 -2.776958592e+00 3.00 -2.746080249e+00 3.02 -2.715152068e+00 3.04 -2.680055866e+00 3.06 -2.639037494e+00 3.08 -2.610517654e+00 3.10 -2.582648884e+00 3.12 -2.555192676e+00 3.14 -2.528151834e+00 3.16 -2.501525980e+00 3.18 -2.475312074e+00 3.20 -2.449504875e+00 3.22 -2.424097354e+00 3.24 -2.399081052e+00 3.26 -2.374446399e+00 3.28 -2.350182994e+00 3.30 -2.326279842e+00 3.32 -2.302725565e+00 3.34 -2.279508580e+00 3.36 -2.256617247e+00 3.38 -2.234040000e+00 3.40 -2.211765444e+00 3.42 -2.189782440e+00 3.44 -2.168080173e+00 3.46 -2.146648192e+00 3.48 -2.125476449e+00 3.50 -2.104555315e+00 3.52 -2.083875588e+00 3.54 -2.063428489e+00 3.56 -2.043205653e+00 3.58 -2.023199103e+00 3.60 -2.003401233e+00 3.62 -1.983804766e+00 3.64 -1.964402727e+00 3.66 -1.945188402e+00 3.68 -1.926155295e+00 3.70 -1.907297096e+00 3.72 -1.888607631e+00 3.74 -1.870080835e+00 3.76 -1.851710710e+00 3.78 -1.833491295e+00 3.80 -1.815416642e+00 3.82 -1.797480792e+00 3.84 -1.779677762e+00 3.86 -1.762001532e+00 3.88 -1.744446048e+00 3.90 -1.727005221e+00 3.92 -1.709672944e+00 3.94 -1.692443106e+00 3.96 -1.675309617e+00 3.98 -1.658266441e+00 4.00 -1.641307629e+00 4.02 -1.624427359e+00 4.04 -1.607619979e+00 4.06 -1.590880052e+00 4.08 -1.574202403e+00 4.10 -1.557582161e+00 4.12 -1.541014809e+00 4.14 -1.524496220e+00 4.16 -1.508022701e+00 4.18 -1.491591022e+00 4.20 -1.475198447e+00 4.22 -1.458842756e+00 4.24 -1.442522260e+00 4.26 -1.425861941e+00 4.28 -1.400716531e+00 4.30 -1.331771234e+00 4.32 -1.132923133e+00 4.34 -1.036372655e+00 4.36 -1.021693341e+00 4.38 -1.007136075e+00 4.40 -9.927022731e-01 4.42 -9.783933163e-01 4.44 -9.642105435e-01 4.46 -9.501552486e-01 4.48 -9.362286768e-01 4.50 -9.224320213e-01 4.52 -9.087664204e-01 4.54 -8.952329549e-01 4.56 -8.818326459e-01 4.58 -8.685664528e-01 4.60 -8.554352721e-01 4.62 -8.424399353e-01 4.64 -8.295812084e-01 4.66 -8.168597909e-01 4.68 -8.042763153e-01 4.70 -7.918313463e-01 4.72 -7.795253811e-01 4.74 -7.673588492e-01 4.76 -7.553321125e-01 4.78 -7.434454659e-01 4.80 -7.316991375e-01 4.82 -7.200932895e-01 4.84 -7.086280188e-01 4.86 -6.973033581e-01 4.88 -6.861192766e-01 4.90 -6.750756814e-01 4.92 -6.629873638e-01 4.94 -6.346509961e-01 4.96 -5.470197375e-01 4.98 -3.237639238e-01 5.00 -3.259693533e-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