# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-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 2024-11-27 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 4.381956756e+04 0.90 3.965764142e+04 0.92 3.591036271e+04 0.94 3.252242580e+04 0.96 2.944496422e+04 0.98 2.663790446e+04 1.00 2.407541790e+04 1.02 2.174152483e+04 1.04 1.960926000e+04 1.06 1.766089208e+04 1.08 1.587904055e+04 1.10 1.424397065e+04 1.12 1.275243335e+04 1.14 1.139089911e+04 1.16 1.013810128e+04 1.18 8.985148508e+03 1.20 7.925561808e+03 1.22 6.948131662e+03 1.24 6.043229237e+03 1.26 5.203976887e+03 1.28 4.424039959e+03 1.30 3.697221740e+03 1.32 3.018117193e+03 1.34 2.384616970e+03 1.36 1.833300563e+03 1.38 1.415907196e+03 1.40 1.097788492e+03 1.42 8.521511165e+02 1.44 6.614481524e+02 1.46 5.135223037e+02 1.48 3.997562982e+02 1.50 3.130824125e+02 1.52 2.466669535e+02 1.54 1.949342125e+02 1.56 1.541779366e+02 1.58 1.219298031e+02 1.60 9.634560428e+01 1.62 7.601348698e+01 1.64 5.985937472e+01 1.66 4.704780776e+01 1.68 3.688750157e+01 1.70 2.879642738e+01 1.72 2.231670948e+01 1.74 1.710686461e+01 1.76 1.291394127e+01 1.78 9.546268636e+00 1.80 6.851702311e+00 1.82 4.707263799e+00 1.84 3.012378657e+00 1.86 1.685364118e+00 1.88 6.578895804e-01 1.90 -1.294879755e-01 1.92 -7.294368941e-01 1.94 -1.187803768e+00 1.96 -1.540376474e+00 1.98 -1.814885593e+00 2.00 -2.034443335e+00 2.02 -2.217145312e+00 2.04 -2.372819045e+00 2.06 -2.508173145e+00 2.08 -2.628799185e+00 2.10 -2.738783602e+00 2.12 -2.839091388e+00 2.14 -2.928747441e+00 2.16 -3.005952681e+00 2.18 -3.068736104e+00 2.20 -3.116028431e+00 2.22 -3.146974823e+00 2.24 -3.160930136e+00 2.26 -3.158824654e+00 2.28 -3.142607415e+00 2.30 -3.116154828e+00 2.32 -3.085830284e+00 2.34 -3.059598623e+00 2.36 -3.043500820e+00 2.38 -3.038036012e+00 2.40 -3.039687528e+00 2.42 -3.043985135e+00 2.44 -3.047608698e+00 2.46 -3.048650190e+00 2.48 -3.046530120e+00 2.50 -3.041205901e+00 2.52 -3.032664080e+00 2.54 -3.020907005e+00 2.56 -3.005952354e+00 2.58 -2.987832594e+00 2.60 -2.966594367e+00 2.62 -2.942297837e+00 2.64 -2.915016010e+00 2.66 -2.884834034e+00 2.68 -2.851848497e+00 2.70 -2.816180802e+00 2.72 -2.778078321e+00 2.74 -2.737821766e+00 2.76 -2.695642218e+00 2.78 -2.651772594e+00 2.80 -2.606452832e+00 2.82 -2.559929072e+00 2.84 -2.512452779e+00 2.86 -2.464279772e+00 2.88 -2.415669135e+00 2.90 -2.366881955e+00 2.92 -2.318179826e+00 2.94 -2.269823040e+00 2.96 -2.222044205e+00 2.98 -2.174876513e+00 3.00 -2.128250665e+00 3.02 -2.082082402e+00 3.04 -2.036267380e+00 3.06 -1.990674018e+00 3.08 -1.945131920e+00 3.10 -1.899330186e+00 3.12 -1.852787591e+00 3.14 -1.804951552e+00 3.16 -1.755205017e+00 3.18 -1.702886065e+00 3.20 -1.647345749e+00 3.22 -1.588079922e+00 3.24 -1.525005533e+00 3.26 -1.458683794e+00 3.28 -1.390506245e+00 3.30 -1.322668106e+00 3.32 -1.257701816e+00 3.34 -1.197654237e+00 3.36 -1.143356467e+00 3.38 -1.094259001e+00 3.40 -1.048870745e+00 3.42 -1.005422325e+00 3.44 -9.623926316e-01 3.46 -9.188879881e-01 3.48 -8.746859614e-01 3.50 -8.299046551e-01 3.52 -7.846918661e-01 3.54 -7.392026283e-01 3.56 -6.935877642e-01 3.58 -6.479396260e-01 3.60 -6.024865962e-01 3.62 -5.563717913e-01 3.64 -5.116386473e-01 3.66 -4.709358110e-01 3.68 -4.323107679e-01 3.70 -3.893191627e-01 3.72 -3.396183419e-01 3.74 -2.837785551e-01 3.76 -2.268673334e-01 3.78 -1.734749000e-01 3.80 -1.259153099e-01 3.82 -8.504972825e-02 3.84 -5.103244309e-02 3.86 -2.395060813e-02 3.88 1.692773525e-03 3.90 2.068237051e-02 3.92 3.169594529e-02 3.94 3.688622120e-02 3.96 3.831502569e-02 3.98 3.749449600e-02 4.00 3.551133353e-02 4.02 3.305656117e-02 4.04 3.032345543e-02 4.06 2.740432034e-02 4.08 2.439146128e-02 4.10 2.137718361e-02 4.12 1.845379270e-02 4.14 1.571359393e-02 4.16 1.323750787e-02 4.18 1.103619626e-02 4.20 9.093545505e-03 4.22 7.393389293e-03 4.24 5.919561326e-03 4.26 4.655895298e-03 4.28 3.586224909e-03 4.30 2.694383853e-03 4.32 1.964205829e-03 4.34 1.379524533e-03 4.36 9.241736617e-04 4.38 5.819869123e-04 4.40 3.367979817e-04 4.42 1.724405666e-04 4.44 7.274836404e-05 4.46 2.155507083e-05 4.48 2.694383853e-06 4.50 -8.400690533e-12 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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