# 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 = Fe2Mn # 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 6.355023324e+02 0.92 5.785298802e+02 0.94 5.258872691e+02 0.96 4.766683176e+02 0.98 4.286313003e+02 1.00 3.827250288e+02 1.02 3.397148680e+02 1.04 3.000359703e+02 1.06 2.638823258e+02 1.08 2.312756169e+02 1.10 2.021181126e+02 1.12 1.762328676e+02 1.14 1.533939426e+02 1.16 1.333488207e+02 1.18 1.158347108e+02 1.20 1.005901400e+02 1.22 8.736292319e+01 1.24 7.591537569e+01 1.26 6.602745465e+01 1.28 5.749836969e+01 1.30 5.014708478e+01 1.32 4.381203203e+01 1.34 3.835028916e+01 1.36 3.363641606e+01 1.38 2.956108446e+01 1.40 2.602961056e+01 1.42 2.296046619e+01 1.44 2.028382616e+01 1.46 1.794018370e+01 1.48 1.587905678e+01 1.50 1.405779990e+01 1.52 1.244052906e+01 1.54 1.099715867e+01 1.56 9.702544506e+00 1.58 8.535731847e+00 1.60 7.479300018e+00 1.62 6.518797163e+00 1.64 5.642252274e+00 1.66 4.839756318e+00 1.68 4.103108893e+00 1.70 3.425520037e+00 1.72 2.801352691e+00 1.74 2.225850689e+00 1.76 1.694924869e+00 1.78 1.205029395e+00 1.80 7.530661477e-01 1.82 3.363055662e-01 1.84 -4.767747316e-02 1.86 -4.010560976e-01 1.88 -7.257936321e-01 1.90 -1.023673803e+00 1.92 -1.296332547e+00 1.94 -1.545304309e+00 1.96 -1.772042988e+00 1.98 -1.977926160e+00 2.00 -2.164258682e+00 2.02 -2.332276153e+00 2.04 -2.483148167e+00 2.06 -2.617981465e+00 2.08 -2.737822929e+00 2.10 -2.843662423e+00 2.12 -2.936435540e+00 2.14 -3.017025751e+00 2.16 -3.086265359e+00 2.18 -3.144939813e+00 2.20 -3.193790629e+00 2.22 -3.233517490e+00 2.24 -3.264780249e+00 2.26 -3.288200851e+00 2.28 -3.304365180e+00 2.30 -3.313824840e+00 2.32 -3.317098841e+00 2.34 -3.314675245e+00 2.36 -3.307012726e+00 2.38 -3.294542073e+00 2.40 -3.277667635e+00 2.42 -3.256768698e+00 2.44 -3.232200813e+00 2.46 -3.204297065e+00 2.48 -3.173369286e+00 2.50 -3.139709216e+00 2.52 -3.103589620e+00 2.54 -3.065265339e+00 2.56 -3.024974311e+00 2.58 -2.982950940e+00 2.60 -2.939511742e+00 2.62 -2.894683189e+00 2.64 -2.848598235e+00 2.66 -2.801514531e+00 2.68 -2.753587302e+00 2.70 -2.704960695e+00 2.72 -2.655768459e+00 2.74 -2.606134567e+00 2.76 -2.556173823e+00 2.78 -2.505992423e+00 2.80 -2.455688485e+00 2.82 -2.405352556e+00 2.84 -2.355068078e+00 2.86 -2.304911835e+00 2.88 -2.254954371e+00 2.90 -2.205260379e+00 2.92 -2.155889073e+00 2.94 -2.106894534e+00 2.96 -2.058326034e+00 2.98 -2.010228342e+00 3.00 -1.962642010e+00 3.02 -1.915603645e+00 3.04 -1.869146162e+00 3.06 -1.823299019e+00 3.08 -1.778088442e+00 3.10 -1.733537639e+00 3.12 -1.689666991e+00 3.14 -1.646494245e+00 3.16 -1.604034683e+00 3.18 -1.562301293e+00 3.20 -1.521304917e+00 3.22 -1.481054405e+00 3.24 -1.441556746e+00 3.26 -1.402817205e+00 3.28 -1.364839437e+00 3.30 -1.327625610e+00 3.32 -1.291176512e+00 3.34 -1.255491650e+00 3.36 -1.220569352e+00 3.38 -1.186406856e+00 3.40 -1.153000397e+00 3.42 -1.120345287e+00 3.44 -1.088435993e+00 3.46 -1.057266210e+00 3.48 -1.026828927e+00 3.50 -9.971164936e-01 3.52 -9.681206779e-01 3.54 -9.398327252e-01 3.56 -9.122434108e-01 3.58 -8.853430903e-01 3.60 -8.591217468e-01 3.62 -8.335690353e-01 3.64 -8.086743240e-01 3.66 -7.844267336e-01 3.68 -7.608151730e-01 3.70 -7.378283741e-01 3.72 -7.154549233e-01 3.74 -6.936832909e-01 3.76 -6.725018591e-01 3.78 -6.518989476e-01 3.80 -6.318628374e-01 3.82 -6.123817927e-01 3.84 -5.934440820e-01 3.86 -5.750379966e-01 3.88 -5.571518681e-01 3.90 -5.397740846e-01 3.92 -5.228931055e-01 3.94 -5.064974749e-01 3.96 -4.905758340e-01 3.98 -4.751169326e-01 4.00 -4.601096389e-01 4.02 -4.455429488e-01 4.04 -4.314059947e-01 4.06 -4.176880522e-01 4.08 -4.043785473e-01 4.10 -3.914670620e-01 4.12 -3.789433396e-01 4.14 -3.667972891e-01 4.16 -3.550189890e-01 4.18 -3.435986905e-01 4.20 -3.325268206e-01 4.22 -3.217939839e-01 4.24 -3.113909645e-01 4.26 -3.011692284e-01 4.28 -2.882160832e-01 4.30 -2.607181187e-01 4.32 -1.790186059e-01 4.34 -1.393991747e-01 4.36 -1.341946235e-01 4.38 -1.291588073e-01 4.40 -1.242870838e-01 4.42 -1.195748990e-01 4.44 -1.150177879e-01 4.46 -1.106113749e-01 4.48 -1.063513742e-01 4.50 -1.022335897e-01 4.52 -9.825391547e-02 4.54 -9.440833507e-02 4.56 -9.069292153e-02 4.58 -8.710383686e-02 4.60 -8.363733153e-02 4.62 -8.028974375e-02 4.64 -7.705749880e-02 4.66 -7.393710814e-02 4.68 -7.092516855e-02 4.70 -6.801836109e-02 4.72 -6.521345008e-02 4.74 -6.250728199e-02 4.76 -5.989678428e-02 4.78 -5.737896418e-02 4.80 -5.495090747e-02 4.82 -5.260977720e-02 4.84 -5.035281236e-02 4.86 -4.817732655e-02 4.88 -4.608070667e-02 4.90 -4.406041146e-02 4.92 -4.214603721e-02 4.94 -4.073764728e-02 4.96 -3.976692855e-02 4.98 -3.110892724e-02 5.00 -8.446789346e-23 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