# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-Ti-Mn--LAMMPS--ipr1 # composition = Mn2Ti # 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 1.739117544e+03 0.92 1.596338735e+03 0.94 1.465051970e+03 0.96 1.344345059e+03 0.98 1.233298166e+03 1.00 1.129789561e+03 1.02 1.033025905e+03 1.04 9.428271941e+02 1.06 8.590023012e+02 1.08 7.813385814e+02 1.10 7.095989724e+02 1.12 6.435231925e+02 1.14 5.828313260e+02 1.16 5.272286429e+02 1.18 4.764108260e+02 1.20 4.300691046e+02 1.22 3.878949788e+02 1.24 3.495843456e+02 1.26 3.148409627e+02 1.28 2.833792303e+02 1.30 2.549263204e+02 1.32 2.292227507e+02 1.34 2.067042329e+02 1.36 1.876943482e+02 1.38 1.709354111e+02 1.40 1.556833599e+02 1.42 1.415455551e+02 1.44 1.283345149e+02 1.46 1.159743320e+02 1.48 1.044428268e+02 1.50 9.373747507e+01 1.52 8.385677315e+01 1.54 7.479130940e+01 1.56 6.652067867e+01 1.58 5.901368646e+01 1.60 5.223020213e+01 1.62 4.612365069e+01 1.64 4.064355093e+01 1.66 3.573778470e+01 1.68 3.135445784e+01 1.70 2.744331790e+01 1.72 2.395675526e+01 1.74 2.085044391e+01 1.76 1.808368856e+01 1.78 1.561954521e+01 1.80 1.342477589e+01 1.82 1.146968890e+01 1.84 9.727906382e+00 1.86 8.176091338e+00 1.88 6.793657281e+00 1.90 5.562444029e+00 1.92 4.466361437e+00 1.94 3.491124711e+00 1.96 2.624040897e+00 1.98 1.853813386e+00 2.00 1.170349884e+00 2.02 5.646187882e-01 2.04 2.853629205e-02 2.06 -4.451339701e-01 2.08 -8.628686586e-01 2.10 -1.230452624e+00 2.12 -1.553060578e+00 2.14 -1.835328210e+00 2.16 -2.081415325e+00 2.18 -2.295071435e+00 2.20 -2.479654393e+00 2.22 -2.638165314e+00 2.24 -2.773286531e+00 2.26 -2.887415464e+00 2.28 -2.982694921e+00 2.30 -3.061040219e+00 2.32 -3.124163488e+00 2.34 -3.173595519e+00 2.36 -3.210705426e+00 2.38 -3.236718383e+00 2.40 -3.252731684e+00 2.42 -3.259729310e+00 2.44 -3.258595196e+00 2.46 -3.250114114e+00 2.48 -3.234947518e+00 2.50 -3.213687936e+00 2.52 -3.186882686e+00 2.54 -3.155040732e+00 2.56 -3.118638931e+00 2.58 -3.078127623e+00 2.60 -3.033935529e+00 2.62 -2.986473936e+00 2.64 -2.936140099e+00 2.66 -2.883319816e+00 2.68 -2.828389144e+00 2.70 -2.771715212e+00 2.72 -2.713656156e+00 2.74 -2.654560202e+00 2.76 -2.594763976e+00 2.78 -2.534590176e+00 2.80 -2.474344749e+00 2.82 -2.414313793e+00 2.84 -2.354760393e+00 2.86 -2.295921625e+00 2.88 -2.238005954e+00 2.90 -2.181191218e+00 2.92 -2.125623357e+00 2.94 -2.071415991e+00 2.96 -2.018650882e+00 2.98 -1.967379275e+00 3.00 -1.917624034e+00 3.02 -1.869381825e+00 3.04 -1.822619560e+00 3.06 -1.777289833e+00 3.08 -1.733368457e+00 3.10 -1.690765669e+00 3.12 -1.649404908e+00 3.14 -1.609206304e+00 3.16 -1.570089237e+00 3.18 -1.531974875e+00 3.20 -1.494788209e+00 3.22 -1.458459592e+00 3.24 -1.422925790e+00 3.26 -1.388130597e+00 3.28 -1.354025068e+00 3.30 -1.320567440e+00 3.32 -1.287722801e+00 3.34 -1.255462589e+00 3.36 -1.223763968e+00 3.38 -1.192609142e+00 3.40 -1.161984648e+00 3.42 -1.131880655e+00 3.44 -1.102290307e+00 3.46 -1.073209110e+00 3.48 -1.044634392e+00 3.50 -1.016564830e+00 3.52 -9.890000673e-01 3.54 -9.619404128e-01 3.56 -9.353866249e-01 3.58 -9.093397810e-01 3.60 -8.838012212e-01 3.62 -8.587725548e-01 3.64 -8.342557115e-01 3.66 -8.102530166e-01 3.68 -7.867672663e-01 3.70 -7.638017762e-01 3.72 -7.413603820e-01 3.74 -7.194473683e-01 3.76 -6.980673142e-01 3.78 -6.772248459e-01 3.80 -6.569243021e-01 3.82 -6.371693254e-01 3.84 -6.179624054e-01 3.86 -5.993044080e-01 3.88 -5.811941321e-01 3.90 -5.636279365e-01 3.92 -5.465994766e-01 3.94 -5.300995816e-01 3.96 -5.141162930e-01 3.98 -4.986350643e-01 4.00 -4.836391114e-01 4.02 -4.691098850e-01 4.04 -4.550276258e-01 4.06 -4.413719579e-01 4.08 -4.281224739e-01 4.10 -4.152592682e-01 4.12 -4.027633858e-01 4.14 -3.906171625e-01 4.16 -3.788044447e-01 4.18 -3.673106917e-01 4.20 -3.561229700e-01 4.22 -3.452298605e-01 4.24 -3.346213037e-01 4.26 -3.242544126e-01 4.28 -3.134612643e-01 4.30 -3.005857685e-01 4.32 -2.855296158e-01 4.34 -2.751183620e-01 4.36 -2.666140653e-01 4.38 -2.583179729e-01 4.40 -2.502260679e-01 4.42 -2.423344259e-01 4.44 -2.346391944e-01 4.46 -2.271365798e-01 4.48 -2.198228416e-01 4.50 -2.126942888e-01 4.52 -2.057472784e-01 4.54 -1.989782149e-01 4.56 -1.923835497e-01 4.58 -1.859597810e-01 4.60 -1.797034535e-01 4.62 -1.736111586e-01 4.64 -1.676795337e-01 4.66 -1.619052626e-01 4.68 -1.562850748e-01 4.70 -1.508157459e-01 4.72 -1.454940972e-01 4.74 -1.403169954e-01 4.76 -1.352813526e-01 4.78 -1.303841263e-01 4.80 -1.256223188e-01 4.82 -1.209929775e-01 4.84 -1.164931942e-01 4.86 -1.121201056e-01 4.88 -1.078708923e-01 4.90 -1.037427793e-01 4.92 -9.941490491e-02 4.94 -9.100576340e-02 4.96 -6.978632262e-02 4.98 -3.088038067e-02 5.00 -1.707958120e-24 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