# 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 = CoMn2 # 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 1.217266579e+03 0.92 1.117866827e+03 0.94 1.026453338e+03 0.96 9.423898215e+02 0.98 8.637555871e+02 1.00 7.874802994e+02 1.02 7.145308108e+02 1.04 6.456910565e+02 1.06 5.814350485e+02 1.08 5.219985195e+02 1.10 4.674374005e+02 1.12 4.176750603e+02 1.14 3.725401359e+02 1.16 3.317965521e+02 1.18 2.951670182e+02 1.20 2.623511945e+02 1.22 2.330395001e+02 1.24 2.069233820e+02 1.26 1.837027550e+02 1.28 1.630911816e+02 1.30 1.448192832e+02 1.32 1.286361614e+02 1.34 1.147443256e+02 1.36 1.032849723e+02 1.38 9.340110862e+01 1.40 8.457205893e+01 1.42 7.650925543e+01 1.44 6.906213386e+01 1.46 6.215760430e+01 1.48 5.576232713e+01 1.50 4.986019365e+01 1.52 4.443971070e+01 1.54 3.948764245e+01 1.56 3.498645046e+01 1.58 3.091390329e+01 1.60 2.724380629e+01 1.62 2.394720356e+01 1.64 2.099366894e+01 1.66 1.835247896e+01 1.68 1.599357327e+01 1.70 1.388827421e+01 1.72 1.200977715e+01 1.74 1.033344213e+01 1.76 8.836924679e+00 1.78 7.500184381e+00 1.80 6.305404951e+00 1.82 5.236858287e+00 1.84 4.280734668e+00 1.86 3.424955739e+00 1.88 2.658984059e+00 1.90 1.973616881e+00 1.92 1.360763858e+00 1.94 8.132861602e-01 1.96 3.248589050e-01 1.98 -1.101691563e-01 2.00 -4.968664065e-01 2.02 -8.397838171e-01 2.04 -1.143012902e+00 2.06 -1.410237411e+00 2.08 -1.644779427e+00 2.10 -1.849640425e+00 2.12 -2.027537948e+00 2.14 -2.180938262e+00 2.16 -2.312089786e+00 2.18 -2.423058576e+00 2.20 -2.515734433e+00 2.22 -2.591847424e+00 2.24 -2.652986496e+00 2.26 -2.700615439e+00 2.28 -2.736086414e+00 2.30 -2.760651245e+00 2.32 -2.775470640e+00 2.34 -2.781621604e+00 2.36 -2.780103228e+00 2.38 -2.771841128e+00 2.40 -2.757690797e+00 2.42 -2.738439731e+00 2.44 -2.714784801e+00 2.46 -2.687325536e+00 2.48 -2.656607576e+00 2.50 -2.623126892e+00 2.52 -2.587330416e+00 2.54 -2.549617194e+00 2.56 -2.510340085e+00 2.58 -2.469808008e+00 2.60 -2.428288663e+00 2.62 -2.386011673e+00 2.64 -2.343172013e+00 2.66 -2.299933624e+00 2.68 -2.256433110e+00 2.70 -2.212783383e+00 2.72 -2.169077181e+00 2.74 -2.125390375e+00 2.76 -2.081785002e+00 2.78 -2.038311981e+00 2.80 -1.995013508e+00 2.82 -1.951925089e+00 2.84 -1.909077258e+00 2.86 -1.866496960e+00 2.88 -1.824208655e+00 2.90 -1.782235152e+00 2.92 -1.740598214e+00 2.94 -1.699318969e+00 2.96 -1.658418158e+00 2.98 -1.617916257e+00 3.00 -1.577833491e+00 3.02 -1.538191097e+00 3.04 -1.499020643e+00 3.06 -1.460333313e+00 3.08 -1.422108300e+00 3.10 -1.384396467e+00 3.12 -1.347214659e+00 3.14 -1.310578095e+00 3.16 -1.274500764e+00 3.18 -1.238995349e+00 3.20 -1.204073187e+00 3.22 -1.169744261e+00 3.24 -1.136017227e+00 3.26 -1.102899462e+00 3.28 -1.070397150e+00 3.30 -1.038515377e+00 3.32 -1.007258246e+00 3.34 -9.766289954e-01 3.36 -9.466301072e-01 3.38 -9.172634074e-01 3.40 -8.885301406e-01 3.42 -8.604310166e-01 3.44 -8.329662258e-01 3.46 -8.061354230e-01 3.48 -7.799376852e-01 3.50 -7.543714479e-01 3.52 -7.294344339e-01 3.54 -7.051235811e-01 3.56 -6.814349822e-01 3.58 -6.583638437e-01 3.60 -6.359044706e-01 3.62 -6.140502787e-01 3.64 -5.927938346e-01 3.66 -5.721269206e-01 3.68 -5.520406181e-01 3.70 -5.325254043e-01 3.72 -5.135712555e-01 3.74 -4.951677506e-01 3.76 -4.773041689e-01 3.78 -4.599695804e-01 3.80 -4.431529243e-01 3.82 -4.268430758e-01 3.84 -4.110289010e-01 3.86 -3.956993012e-01 3.88 -3.808432484e-01 3.90 -3.664498127e-01 3.92 -3.525081844e-01 3.94 -3.390076915e-01 3.96 -3.259378134e-01 3.98 -3.132881923e-01 4.00 -3.010486417e-01 4.02 -2.892091531e-01 4.04 -2.777599009e-01 4.06 -2.666912441e-01 4.08 -2.559937278e-01 4.10 -2.456580810e-01 4.12 -2.356752135e-01 4.14 -2.260362105e-01 4.16 -2.167323252e-01 4.18 -2.077549697e-01 4.20 -1.990957046e-01 4.22 -1.907462271e-01 4.24 -1.826983582e-01 4.26 -1.749223625e-01 4.28 -1.669896109e-01 4.30 -1.578412455e-01 4.32 -1.474109816e-01 4.34 -1.400453532e-01 4.36 -1.339952815e-01 4.38 -1.281739206e-01 4.40 -1.225745142e-01 4.42 -1.171903100e-01 4.44 -1.120145646e-01 4.46 -1.070405505e-01 4.48 -1.022615664e-01 4.50 -9.767095089e-02 4.52 -9.326209809e-02 4.54 -8.902847504e-02 4.56 -8.496364063e-02 4.58 -8.106126485e-02 4.60 -7.731514795e-02 4.62 -7.371923863e-02 4.64 -7.026765082e-02 4.66 -6.695467840e-02 4.68 -6.377480749e-02 4.70 -6.072272591e-02 4.72 -5.779332987e-02 4.74 -5.498172749e-02 4.76 -5.228323965e-02 4.78 -4.969339799e-02 4.80 -4.720794057e-02 4.82 -4.482280543e-02 4.84 -4.253412247e-02 4.86 -4.033820404e-02 4.88 -3.823153470e-02 4.90 -3.621076041e-02 4.92 -3.416362704e-02 4.94 -3.078354451e-02 4.96 -2.323766092e-02 4.98 -1.013220909e-02 5.00 -2.082353968e-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