# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = MnSi2 # 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 2022-05-24 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 5.214937875e+02 0.92 4.863983776e+02 0.94 4.539653477e+02 0.96 4.239604289e+02 0.98 3.961735817e+02 1.00 3.704160648e+02 1.02 3.465179134e+02 1.04 3.243257583e+02 1.06 3.037009346e+02 1.08 2.845178408e+02 1.10 2.666625065e+02 1.12 2.500313404e+02 1.14 2.345300356e+02 1.16 2.200726051e+02 1.18 2.065805342e+02 1.20 1.939820325e+02 1.22 1.822113700e+02 1.24 1.712082909e+02 1.26 1.609174912e+02 1.28 1.512881530e+02 1.30 1.422735305e+02 1.32 1.338305782e+02 1.34 1.259196187e+02 1.36 1.185040444e+02 1.38 1.115500491e+02 1.40 1.050263863e+02 1.42 9.890415130e+01 1.44 9.315658442e+01 1.46 8.775889247e+01 1.48 8.268808751e+01 1.50 7.792284009e+01 1.52 7.344334626e+01 1.54 6.923120625e+01 1.56 6.526931415e+01 1.58 6.154175722e+01 1.60 5.803372395e+01 1.62 5.473141997e+01 1.64 5.162199124e+01 1.66 4.869345346e+01 1.68 4.593462759e+01 1.70 4.333508048e+01 1.72 4.088507041e+01 1.74 3.857549703e+01 1.76 3.639785522e+01 1.78 3.434419267e+01 1.80 3.240707073e+01 1.82 3.057952832e+01 1.84 2.885504858e+01 1.86 2.722752811e+01 1.88 2.569124847e+01 1.90 2.424084985e+01 1.92 2.287130671e+01 1.94 2.157790514e+01 1.96 2.035622196e+01 1.98 1.920210527e+01 2.00 1.811165637e+01 2.02 1.708121306e+01 2.04 1.610733401e+01 2.06 1.518678427e+01 2.08 1.431652176e+01 2.10 1.349368466e+01 2.12 1.271557968e+01 2.14 1.197967104e+01 2.16 1.128357024e+01 2.18 1.062502634e+01 2.20 1.000191694e+01 2.22 9.412239625e+00 2.24 8.854103842e+00 2.26 8.325723195e+00 2.28 7.825408042e+00 2.30 7.351558329e+00 2.32 6.902656538e+00 2.34 6.477260660e+00 2.36 6.073996989e+00 2.38 5.691552508e+00 2.40 5.328666544e+00 2.42 4.984121145e+00 2.44 4.656729373e+00 2.46 4.345320138e+00 2.48 4.048717232e+00 2.50 3.765708233e+00 2.52 3.494994861e+00 2.54 3.235106954e+00 2.56 2.984238260e+00 2.58 2.739891356e+00 2.60 2.497802731e+00 2.62 2.279949531e+00 2.64 2.075067190e+00 2.66 1.361409187e+00 2.68 1.268490816e+00 2.70 1.281026193e+00 2.72 1.343333647e+00 2.74 1.434307609e+00 2.76 1.541894904e+00 2.78 1.657991270e+00 2.80 1.776733986e+00 2.82 1.893747191e+00 2.84 2.005737921e+00 2.86 2.110246612e+00 2.88 2.205476082e+00 2.90 2.290165105e+00 2.92 2.363489781e+00 2.94 2.424983982e+00 2.96 2.474473594e+00 2.98 2.512021315e+00 3.00 2.537879996e+00 3.02 2.552452926e+00 3.04 2.556259996e+00 3.06 2.549908894e+00 3.08 2.534070618e+00 3.10 2.509458751e+00 3.12 2.476812018e+00 3.14 2.436879691e+00 3.16 2.390409512e+00 3.18 2.338137785e+00 3.20 2.280781379e+00 3.22 2.219031385e+00 3.24 2.153548196e+00 3.26 2.084957843e+00 3.28 2.013849371e+00 3.30 1.940773139e+00 3.32 1.866239878e+00 3.34 1.790720395e+00 3.36 1.714645822e+00 3.38 1.638408303e+00 3.40 1.562362031e+00 3.42 1.486824587e+00 3.44 1.412078488e+00 3.46 1.338372903e+00 3.48 1.265925491e+00 3.50 1.194924312e+00 3.52 1.125529779e+00 3.54 1.057876634e+00 3.56 9.920758928e-01 3.58 9.282167751e-01 3.60 8.663685790e-01 3.62 8.065824912e-01 3.64 7.488933310e-01 3.66 6.933212095e-01 3.68 6.398731054e-01 3.70 5.885443526e-01 3.72 5.393200342e-01 3.74 4.921762867e-01 3.76 4.470815122e-01 3.78 4.039974992e-01 3.80 3.628804578e-01 3.82 3.236819679e-01 3.84 2.863498455e-01 3.86 2.508289323e-01 3.88 2.170618085e-01 3.90 1.849894371e-01 3.92 1.545517410e-01 3.94 1.256881178e-01 3.96 9.833789709e-02 3.98 7.244074729e-02 4.00 4.793728037e-02 4.02 2.476997221e-02 4.04 2.883367663e-03 4.06 -1.777598242e-02 4.08 -3.725958582e-02 4.10 -5.561707147e-02 4.12 -7.289625041e-02 4.14 -8.914317530e-02 4.16 -1.044021979e-01 4.18 -1.187160251e-01 4.20 -1.321257738e-01 4.22 -1.446710232e-01 4.24 -1.563898669e-01 4.26 -1.673189624e-01 4.28 -1.774935794e-01 4.30 -1.869476474e-01 4.32 -1.957138007e-01 4.34 -2.038234231e-01 4.36 -2.113066908e-01 4.38 -2.181926134e-01 4.40 -2.245090752e-01 4.42 -2.302828735e-01 4.44 -2.355397568e-01 4.46 -2.403044618e-01 4.48 -2.446007482e-01 4.50 -2.484514339e-01 4.52 -2.518784278e-01 4.54 -2.549027624e-01 4.56 -2.575446248e-01 4.58 -2.598233874e-01 4.60 -2.617576363e-01 4.62 -2.633652007e-01 4.64 -2.646631793e-01 4.66 -2.656679674e-01 4.68 -2.663952823e-01 4.70 -2.668601882e-01 4.72 -2.670771199e-01 4.74 -2.670599063e-01 4.76 -2.668217923e-01 4.78 -2.663754612e-01 4.80 -2.657330546e-01 4.82 -2.649061935e-01 4.84 -2.639059972e-01 4.86 -2.627431026e-01 4.88 -2.614276820e-01 4.90 -2.599694609e-01 4.92 -2.577069681e-01 4.94 -2.460077047e-01 4.96 -2.026406723e-01 4.98 -1.043464414e-01 5.00 -4.018128699e-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