# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Co-Al # implementation = 2025--Sharifi-H--Fe-Co-Al--LAMMPS--ipr1 # composition = AlCo2 # 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 5.101281153e+02 0.92 4.635175140e+02 0.94 4.194773579e+02 0.96 3.782645888e+02 0.98 3.401733662e+02 1.00 3.053037918e+02 1.02 2.736229151e+02 1.04 2.450097630e+02 1.06 2.192882639e+02 1.08 1.962510361e+02 1.10 1.756763062e+02 1.12 1.573396895e+02 1.14 1.410221625e+02 1.16 1.265152268e+02 1.18 1.136240302e+02 1.20 1.021690203e+02 1.22 9.198655873e+01 1.24 8.292882576e+01 1.26 7.486324852e+01 1.28 6.767163032e+01 1.30 6.124910744e+01 1.32 5.550302381e+01 1.34 5.035178829e+01 1.36 4.572375680e+01 1.38 4.155616559e+01 1.40 3.779413587e+01 1.42 3.438975580e+01 1.44 3.130124470e+01 1.46 2.849219144e+01 1.48 2.593088100e+01 1.50 2.358970796e+01 1.52 2.144464670e+01 1.54 1.947478374e+01 1.56 1.766190733e+01 1.58 1.599014900e+01 1.60 1.444567109e+01 1.62 1.301639484e+01 1.64 1.169176439e+01 1.66 1.046254222e+01 1.68 9.320632243e+00 1.70 8.258926824e+00 1.72 7.271174690e+00 1.74 6.351866899e+00 1.76 5.496136835e+00 1.78 4.699627915e+00 1.80 3.958344505e+00 1.82 3.268604641e+00 1.84 2.627012303e+00 1.86 2.030432379e+00 1.88 1.475968413e+00 1.90 9.609428135e-01 1.92 4.828791447e-01 1.94 3.948621912e-02 1.96 -3.713562100e-01 1.98 -7.516113198e-01 2.00 -1.103109886e+00 2.02 -1.427575137e+00 2.04 -1.726621271e+00 2.06 -2.001690239e+00 2.08 -2.254115535e+00 2.10 -2.485172230e+00 2.12 -2.696078720e+00 2.14 -2.887998304e+00 2.16 -3.062041688e+00 2.18 -3.219263536e+00 2.20 -3.360669419e+00 2.22 -3.487214969e+00 2.24 -3.599809096e+00 2.26 -3.699315875e+00 2.28 -3.786556140e+00 2.30 -3.862309070e+00 2.32 -3.927313782e+00 2.34 -3.982270891e+00 2.36 -4.027844057e+00 2.38 -4.064661510e+00 2.40 -4.093317536e+00 2.42 -4.114373932e+00 2.44 -4.128361431e+00 2.46 -4.135781773e+00 2.48 -4.137155674e+00 2.50 -4.132976976e+00 2.52 -4.123412297e+00 2.54 -4.109013521e+00 2.56 -4.090152604e+00 2.58 -4.067242712e+00 2.60 -4.041165189e+00 2.62 -4.011465304e+00 2.64 -3.978254328e+00 2.66 -3.942263236e+00 2.68 -3.903768004e+00 2.70 -3.863023507e+00 2.72 -3.820264909e+00 2.74 -3.775708968e+00 2.76 -3.729555266e+00 2.78 -3.681987357e+00 2.80 -3.633173846e+00 2.82 -3.583269406e+00 2.84 -3.532415731e+00 2.86 -3.480742428e+00 2.88 -3.428367858e+00 2.90 -3.375399927e+00 2.92 -3.321936828e+00 2.94 -3.268067739e+00 2.96 -3.213873480e+00 2.98 -3.159427132e+00 3.00 -3.104794621e+00 3.02 -3.049896834e+00 3.04 -2.993050568e+00 3.06 -2.933580598e+00 3.08 -2.878743474e+00 3.10 -2.824058447e+00 3.12 -2.769464738e+00 3.14 -2.714991606e+00 3.16 -2.660664815e+00 3.18 -2.606506991e+00 3.20 -2.552537969e+00 3.22 -2.498775117e+00 3.24 -2.445233656e+00 3.26 -2.391926960e+00 3.28 -2.338866852e+00 3.30 -2.286063882e+00 3.32 -2.233527606e+00 3.34 -2.181266841e+00 3.36 -2.129289929e+00 3.38 -2.077604976e+00 3.40 -2.026220089e+00 3.42 -1.975143604e+00 3.44 -1.924384302e+00 3.46 -1.873951612e+00 3.48 -1.823855803e+00 3.50 -1.774108165e+00 3.52 -1.724721165e+00 3.54 -1.675708595e+00 3.56 -1.627085695e+00 3.58 -1.578869256e+00 3.60 -1.531077694e+00 3.62 -1.483731108e+00 3.64 -1.436851294e+00 3.66 -1.390461741e+00 3.68 -1.344587590e+00 3.70 -1.299255557e+00 3.72 -1.254493821e+00 3.74 -1.210331882e+00 3.76 -1.166800376e+00 3.78 -1.123930862e+00 3.80 -1.081755569e+00 3.82 -1.040307125e+00 3.84 -9.996182447e-01 3.86 -9.597214026e-01 3.88 -9.206484888e-01 3.90 -8.824304484e-01 3.92 -8.450969169e-01 3.94 -8.086758556e-01 3.96 -7.731931940e-01 3.98 -7.386724874e-01 4.00 -7.051345951e-01 4.02 -6.725973872e-01 4.04 -6.410754866e-01 4.06 -6.105800507e-01 4.08 -5.811185985e-01 4.10 -5.526948877e-01 4.12 -5.253088430e-01 4.14 -4.989565384e-01 4.16 -4.736302339e-01 4.18 -4.493184647e-01 4.20 -4.260061816e-01 4.22 -4.036749390e-01 4.24 -3.823031258e-01 4.26 -3.619069485e-01 4.28 -3.435778337e-01 4.30 -3.324252176e-01 4.32 -3.353703094e-01 4.34 -3.270907156e-01 4.36 -3.123987874e-01 4.38 -2.981630121e-01 4.40 -2.843633338e-01 4.42 -2.709804164e-01 4.44 -2.579957113e-01 4.46 -2.453915102e-01 4.48 -2.331509843e-01 4.50 -2.212582098e-01 4.52 -2.096981818e-01 4.54 -1.984568155e-01 4.56 -1.875209370e-01 4.58 -1.768782648e-01 4.60 -1.665173819e-01 4.62 -1.564277021e-01 4.64 -1.465994291e-01 4.66 -1.370235121e-01 4.68 -1.276915971e-01 4.70 -1.185959763e-01 4.72 -1.097295371e-01 4.74 -1.010857098e-01 4.76 -9.265841665e-02 4.78 -8.444202305e-02 4.80 -7.643128978e-02 4.82 -6.862132874e-02 4.84 -6.100756150e-02 4.86 -5.358568113e-02 4.88 -4.635161762e-02 4.90 -3.930150674e-02 4.92 -3.240147318e-02 4.94 -2.554068466e-02 4.96 -1.914272602e-02 4.98 -1.227259922e-02 5.00 -1.971428813e-22 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